From 4fc34b4e5157c9ecf075dd13fbaba12cde5fc2c7 Mon Sep 17 00:00:00 2001 From: "T.Tian" Date: Sat, 20 Jan 2024 02:16:07 +0800 Subject: [PATCH] add examples of incomplete socket output --- sparc/io.py | 4 +- .../01_H_1_1.0_1.0_pbe_v1.0.psp8 | 1279 +++ .../08_O_6_1.2_1.4_pbe_n_v1.0.psp8 | 3684 ++++++++ .../H2O_socket_incomplete.sparc/SPARC.inpt | 20 + .../H2O_socket_incomplete.sparc/SPARC.ion | 19 + .../H2O_socket_incomplete.sparc/SPARC.out | 250 + .../H2O_socket_incomplete.sparc/SPARC.static | 75 + .../H2O_socket_incomplete.sparc/sparc.log | 8128 +++++++++++++++++ tests/test_socket.py | 19 + 9 files changed, 13476 insertions(+), 2 deletions(-) create mode 100644 tests/outputs/H2O_socket_incomplete.sparc/01_H_1_1.0_1.0_pbe_v1.0.psp8 create mode 100644 tests/outputs/H2O_socket_incomplete.sparc/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 create mode 100644 tests/outputs/H2O_socket_incomplete.sparc/SPARC.inpt create mode 100644 tests/outputs/H2O_socket_incomplete.sparc/SPARC.ion create mode 100644 tests/outputs/H2O_socket_incomplete.sparc/SPARC.out create mode 100644 tests/outputs/H2O_socket_incomplete.sparc/SPARC.static create mode 100644 tests/outputs/H2O_socket_incomplete.sparc/sparc.log diff --git a/sparc/io.py b/sparc/io.py index 51728df..2f20917 100644 --- a/sparc/io.py +++ b/sparc/io.py @@ -468,7 +468,7 @@ def _make_singlepoint(self, calc_results, images, raw_results): SinglePointDFTCalculators The calculator also takes parameters from ion, inpt that exist - in self.raw_results + in self.raw_results. Arguments: calc_results (List): Calculation results for all images @@ -483,7 +483,7 @@ def _make_singlepoint(self, calc_results, images, raw_results): for res, _atoms in zip(calc_results, images): atoms = _atoms.copy() sp = SinglePointDFTCalculator(atoms) - # Simply copy the results? + # Res can be empty at this point, leading to incomplete calc sp.results.update(res) sp.name = "sparc" sp.kpts = raw_results["inpt"].get("params", {}).get("KPOINT_GRID", None) diff --git a/tests/outputs/H2O_socket_incomplete.sparc/01_H_1_1.0_1.0_pbe_v1.0.psp8 b/tests/outputs/H2O_socket_incomplete.sparc/01_H_1_1.0_1.0_pbe_v1.0.psp8 new file mode 100644 index 0000000..07afd13 --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/01_H_1_1.0_1.0_pbe_v1.0.psp8 @@ -0,0 +1,1279 @@ +H ONCVPSP-4.0.1 r_core= 1.03328 1.00283 + 1.0000 1.0000 220318 zatom,zion,pspd + 8 11 1 4 300 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 2.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 1 0 0 0 nproj + 1 1 extension_switch + 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0.0000000000000E+00 + 279 2.7800000000000E+00 1.8260632598164E-02 1.8261066051353E-02 0.0000000000000E+00 + 280 2.7900000000000E+00 1.7940731572525E-02 1.7941158947491E-02 0.0000000000000E+00 + 281 2.8000000000000E+00 1.7626581655009E-02 1.7627003038599E-02 0.0000000000000E+00 + 282 2.8100000000000E+00 1.7318076368743E-02 1.7318491846487E-02 0.0000000000000E+00 + 283 2.8200000000000E+00 1.7015111265549E-02 1.7015520921675E-02 0.0000000000000E+00 + 284 2.8300000000000E+00 1.6717583886377E-02 1.6717987803841E-02 0.0000000000000E+00 + 285 2.8400000000000E+00 1.6425393722534E-02 1.6425791983037E-02 0.0000000000000E+00 + 286 2.8500000000000E+00 1.6138442177672E-02 1.6138834861684E-02 0.0000000000000E+00 + 287 2.8600000000000E+00 1.5856632530537E-02 1.5857019717319E-02 0.0000000000000E+00 + 288 2.8700000000000E+00 1.5579869898453E-02 1.5580251666075E-02 0.0000000000000E+00 + 289 2.8800000000000E+00 1.5308061201532E-02 1.5308437626893E-02 0.0000000000000E+00 + 290 2.8900000000000E+00 1.5041115127583E-02 1.5041486286435E-02 0.0000000000000E+00 + 291 2.9000000000000E+00 1.4778942097732E-02 1.4779308064695E-02 0.0000000000000E+00 + 292 2.9100000000000E+00 1.4521454232706E-02 1.4521815081289E-02 0.0000000000000E+00 + 293 2.9200000000000E+00 1.4268565319796E-02 1.4268921122415E-02 0.0000000000000E+00 + 294 2.9300000000000E+00 1.4020190780462E-02 1.4020541608460E-02 0.0000000000000E+00 + 295 2.9400000000000E+00 1.3776247638591E-02 1.3776593562253E-02 0.0000000000000E+00 + 296 2.9500000000000E+00 1.3536654489369E-02 1.3536995577943E-02 0.0000000000000E+00 + 297 2.9600000000000E+00 1.3301331468782E-02 1.3301667790491E-02 0.0000000000000E+00 + 298 2.9700000000000E+00 1.3070200223703E-02 1.3070531845767E-02 0.0000000000000E+00 + 299 2.9800000000000E+00 1.2843183882586E-02 1.2843510871236E-02 0.0000000000000E+00 + 300 2.9900000000000E+00 1.2620207026724E-02 1.2620529447219E-02 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.03130 -0.23860 4 8 9.50000 + 1 1.00127 0.05000 4 7 13.99851 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.55917 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.00000 + 1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 3.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 20 Ha # +# Ecut (1e-4 Ha/atom accuracy): 30 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.34 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.28 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/H2O_socket_incomplete.sparc/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 b/tests/outputs/H2O_socket_incomplete.sparc/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 new file mode 100644 index 0000000..4573aea --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 @@ -0,0 +1,3684 @@ +O ONCVPSP-4.0.1 r_core= 1.35246 1.45312 1.25127 + 8.0000 6.0000 211017 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 4.00000000 0.00000000 rchrg fchrg qchrg + 2 2 1 0 0 nproj + 1 1 extension_switch + 0 5.9374731535537E+00 7.8629543913766E-01 + 1 0.0000000000000E+00 2.5648144719170E-09 -5.6799566994226E-09 + 2 1.0000000000000E-02 9.0737059843926E-02 -2.6492064608872E-02 + 3 2.0000000000000E-02 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4.4524792689548E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.35000 0.00000 4 8 8.40000 + 1 1.45000 0.00000 4 8 9.30000 + 2 1.25000 0.10000 4 8 9.30000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.00000 + 1 2 1.00000 + 2 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 34 Ha # +# Ecut (1e-4 Ha/atom accuracy): 38 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.26 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.25 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/H2O_socket_incomplete.sparc/SPARC.inpt b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.inpt new file mode 100644 index 0000000..64e77ba --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +22.67671351004314 0.00000000000000 0.00000000000000 +0.00000000000000 25.56133886715844 0.00000000000000 +0.00000000000000 0.00000000000000 23.80357420641483 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 43 49 45 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 1 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/H2O_socket_incomplete.sparc/SPARC.ion b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.ion new file mode 100644 index 0000000..4aca9ee --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.ion @@ -0,0 +1,19 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 2 0 1 +# END ASE-SORT + +ATOM_TYPE: H +N_TYPE_ATOM: 2 +PSEUDO_POT: 01_H_1_1.0_1.0_pbe_v1.0.psp8 +COORD: +11.33835675502157 14.22298211213687 11.33835675502157 +11.33835675502157 11.33835675502157 11.33835675502157 + +ATOM_TYPE: O +N_TYPE_ATOM: 1 +PSEUDO_POT: 08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +COORD: +11.33835675502157 12.78066943357922 12.46521745139326 + diff --git a/tests/outputs/H2O_socket_incomplete.sparc/SPARC.out b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.out new file mode 100644 index 0000000..7590da3 --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.out @@ -0,0 +1,250 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Fri Jan 19 10:10:05 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +22.676713510043140 0.000000000000000 0.000000000000000 +0.000000000000000 25.561338867158440 0.000000000000000 +0.000000000000000 0.000000000000000 23.803574206414829 +FD_GRID: 43 49 45 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 9 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.77E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Socket Mode +*************************************************************************** +SOCKET_HOST: localhost +SOCKET_PORT: 12345 +SOCKET_INET: 1 +SOCKET_MAX_NITER: 10000 +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +22.676713510043140 0.000000000000000 0.000000000000000 +0.000000000000000 25.561338867158440 0.000000000000000 +0.000000000000000 0.000000000000000 23.803574206414829 +Volume: 1.3797674149E+04 (Bohr^3) +Density: 1.3056802042E-03 (amu/Bohr^3), 1.4631286628E-02 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 1 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 1 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 1 +Mesh spacing in x-direction : 0.527365 (Bohr) +Mesh spacing in y-direction : 0.52166 (Bohr) +Mesh spacing in z-direction : 0.528968 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 2 +Total number of atoms : 3 +Total number of electrons : 8 +Atom type 1 (valence electrons) : H 1 +Pseudopotential : 01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 +Pseudocharge radii of atom type 1 : 4.22 4.17 4.23 (x, y, z dir) +Number of atoms of type 1 : 2 +Atom type 2 (valence electrons) : O 6 +Pseudopotential : 08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 +Pseudocharge radii of atom type 2 : 7.38 7.30 7.41 (x, y, z dir) +Number of atoms of type 2 : 1 +Estimated total memory usage : 47.35 MB +Estimated memory per processor : 47.35 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0722904791E+00 3.403E-01 0.609 +2 -6.1407156894E+00 7.551E-01 0.263 +3 -6.0341313172E+00 7.503E-02 0.249 +4 -6.0307338577E+00 1.887E-02 0.236 +5 -6.0305973037E+00 9.052E-03 0.243 +6 -6.0305318908E+00 2.729E-03 0.239 +7 -6.0305402408E+00 2.668E-03 0.245 +8 -6.0305483630E+00 2.218E-03 0.237 +9 -6.0305647823E+00 1.691E-03 0.232 +10 -6.0305675872E+00 2.620E-03 0.178 +11 -6.0305690822E+00 2.936E-03 0.213 +12 -6.0305900698E+00 3.748E-03 0.212 +13 -6.0306038272E+00 3.957E-03 0.226 +14 -6.0306148810E+00 2.907E-03 0.219 +15 -6.0306312091E+00 2.023E-03 0.209 +16 -6.0306455946E+00 2.393E-03 0.186 +17 -6.0306469719E+00 2.634E-03 0.214 +18 -6.0306458159E+00 2.112E-03 0.196 +19 -6.0306486144E+00 1.768E-03 0.204 +20 -6.0306582464E+00 1.536E-03 0.196 +21 -6.0306578714E+00 2.154E-03 0.222 +22 -6.0306566894E+00 1.092E-03 0.191 +23 -6.0306580555E+00 4.574E-04 0.191 +Total number of SCF: 23 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.0306580555E+00 (Ha/atom) +Total free energy : -1.8091974166E+01 (Ha) +Band structure energy : -3.8128622730E+00 (Ha) +Exchange correlation energy : -4.8662588158E+00 (Ha) +Self and correction energy : -2.6465053673E+01 (Ha) +-Entropy*kb*T : -1.2438389484E-09 (Ha) +Fermi level : -2.9120516509E-01 (Ha) +RMS force : 7.5281296705E-02 (Ha/Bohr) +Maximum force : 1.1195170156E-01 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Pressure : -3.5253797930E+00 (GPa) +Maximum stress : 5.1281197310E+00 (GPa) +Time for stress calculation : 0.023 (sec) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0403347565E+00 2.197E-01 0.296 +2 -6.0145170193E+00 1.350E-01 0.252 +3 -6.0106136045E+00 7.992E-02 0.242 +4 -6.0095487310E+00 3.264E-02 0.248 +5 -6.0091559402E+00 5.406E-03 0.240 +6 -6.0092081693E+00 3.435E-03 0.240 +7 -6.0092493507E+00 3.072E-03 0.236 +8 -6.0092729372E+00 1.679E-03 0.231 +9 -6.0092798176E+00 2.235E-03 0.211 +10 -6.0092830809E+00 3.400E-03 0.199 +11 -6.0092788918E+00 3.860E-03 0.188 +12 -6.0092810786E+00 3.513E-03 0.218 +13 -6.0092979552E+00 4.069E-03 0.210 +14 -6.0093106554E+00 4.743E-03 0.211 +15 -6.0093085434E+00 4.110E-03 0.210 +16 -6.0093256459E+00 4.885E-03 0.178 +17 -6.0093315552E+00 4.700E-03 0.199 +18 -6.0093306599E+00 5.684E-03 0.222 +19 -6.0093429933E+00 5.390E-03 0.198 +20 -6.0093514302E+00 5.353E-03 0.204 +21 -6.0093618527E+00 5.568E-03 0.175 +22 -6.0093620033E+00 5.573E-03 0.202 +23 -6.0093566723E+00 4.968E-03 0.169 +24 -6.0093614773E+00 5.014E-03 0.187 +25 -6.0093533818E+00 4.737E-03 0.227 +26 -6.0093537287E+00 8.299E-03 0.229 +27 -6.0093609010E+00 5.288E-03 0.205 +28 -6.0093592039E+00 4.167E-03 0.200 +29 -6.0093574028E+00 3.685E-03 0.187 +30 -6.0093571465E+00 3.676E-03 0.201 +31 -6.0093630839E+00 4.646E-03 0.219 +32 -6.0093611937E+00 2.357E-03 0.199 +33 -6.0093641505E+00 2.013E-03 0.200 +34 -6.0093728721E+00 2.338E-03 0.198 +35 -6.0093712162E+00 1.512E-03 0.193 +36 -6.0093740724E+00 1.526E-03 0.186 +37 -6.0093763146E+00 1.887E-03 0.164 +38 -6.0093734350E+00 1.823E-03 0.193 +39 -6.0093782344E+00 1.348E-03 0.183 +40 -6.0093786502E+00 1.263E-03 0.190 +41 -6.0093820368E+00 1.097E-03 0.181 +42 -6.0093816907E+00 9.669E-04 0.182 +Total number of SCF: 42 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.0093816907E+00 (Ha/atom) +Total free energy : -1.8028145072E+01 (Ha) +Band structure energy : -3.8709544224E+00 (Ha) +Exchange correlation energy : -4.8632378758E+00 (Ha) +Self and correction energy : -2.6512027878E+01 (Ha) +-Entropy*kb*T : -1.3221593370E-09 (Ha) +Fermi level : -2.7538205078E-01 (Ha) +RMS force : 1.6074302460E-01 (Ha/Bohr) +Maximum force : 2.4111384868E-01 (Ha/Bohr) +Time for force calculation : 0.008 (sec) +Pressure : -3.1163044488E+00 (GPa) +Maximum stress : 5.5346139689E+00 (GPa) +Time for stress calculation : 0.019 (sec) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0390862262E+00 1.441E-01 0.278 +2 -6.0296761831E+00 1.323E-01 0.247 +3 -6.0270795758E+00 7.111E-02 0.237 +4 -6.0250893936E+00 6.872E-03 0.248 +5 -6.0250874249E+00 3.797E-03 0.235 +6 -6.0251150212E+00 2.632E-03 0.236 +7 -6.0251446293E+00 1.929E-03 0.230 +8 -6.0251703828E+00 1.003E-03 0.225 +9 -6.0251763844E+00 7.450E-04 0.216 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.0251763844E+00 (Ha/atom) +Total free energy : -1.8075529153E+01 (Ha) +Band structure energy : -3.7786303075E+00 (Ha) +Exchange correlation energy : -4.8626581890E+00 (Ha) +Self and correction energy : -2.6530136549E+01 (Ha) +-Entropy*kb*T : -1.0906980140E-09 (Ha) +Fermi level : -2.8430885233E-01 (Ha) +RMS force : 6.3591051543E-02 (Ha/Bohr) +Maximum force : 9.3361767253E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Pressure : -3.5917756834E+00 (GPa) +Maximum stress : 5.0251692445E+00 (GPa) +Time for stress calculation : 0.019 (sec) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0031664603E+00 1.302E-01 0.282 +2 -5.9921921189E+00 5.303E-02 0.234 +3 -5.9915248306E+00 7.072E-03 0.254 +4 -5.9915791440E+00 6.225E-03 0.223 +5 -5.9915923955E+00 3.330E-03 0.229 +6 -5.9916311422E+00 2.689E-03 0.225 diff --git a/tests/outputs/H2O_socket_incomplete.sparc/SPARC.static b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.static new file mode 100644 index 0000000..49122b8 --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.static @@ -0,0 +1,75 @@ +*************************************************************************** + Atom positions (socket step 1) +*************************************************************************** +Fractional coordinates of H: + 0.5000000000 0.5000000000 0.5236699894 + 0.5000000000 0.5564255529 0.4763300106 +Fractional coordinates of O: + 0.5000000000 0.4435744471 0.4763300106 +Lattice (Bohr): + 2.2676713510E+01 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 2.5561338867E+01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 2.3803574206E+01 +Total free energy (Ha): -1.809197416636433E+01 +Atomic forces (Ha/Bohr): + -8.6777704136E-07 1.1527629608E-02 -3.5795923825E-02 + -6.5073941539E-07 -6.2354126553E-03 -7.6030620070E-02 + 1.5185164568E-06 -5.2922169523E-03 1.1182654390E-01 +Stress (GPa): + 5.1281197310E+00 -7.1825837052E-06 -5.5671926432E-07 + -7.1825837052E-06 1.3873103987E+00 7.7353336700E-02 + -5.5671926432E-07 7.7353336700E-02 4.0607092494E+00 +*************************************************************************** + Atom positions (socket step 2) +*************************************************************************** +Fractional coordinates of H: + 0.4999999563 0.5005155679 0.5219508112 + 0.4999999672 0.5561466769 0.4726784726 +Fractional coordinates of O: + 0.5000000766 0.4433377551 0.4817007268 +Lattice (Bohr): + 2.2676713510E+01 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 2.5561338867E+01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 2.3803574206E+01 +Total free energy (Ha): -1.802814507208867E+01 +Atomic forces (Ha/Bohr): + 5.1674838864E-06 -9.8544275964E-03 1.7809432997E-01 + 3.6498044305E-06 -3.9491135111E-03 6.2624074397E-02 + -8.8172883169E-06 1.3803541107E-02 -2.4071840436E-01 +Stress (GPa): + 5.5346139689E+00 -5.0783418699E-06 -2.1047346943E-05 + -5.0783418699E-06 1.5865756909E+00 7.2529353262E-02 + -2.1047346943E-05 7.2529353262E-02 2.2277236868E+00 +*************************************************************************** + Atom positions (socket step 3) +*************************************************************************** +Fractional coordinates of H: + 0.5000000399 0.5004259418 0.5246645375 + 0.5000000261 0.5560536750 0.4732744366 +Fractional coordinates of O: + 0.4999999340 0.4435203833 0.4783910366 +Lattice (Bohr): + 2.2676713510E+01 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 2.5561338867E+01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 2.3803574206E+01 +Total free energy (Ha): -1.807552915316842E+01 +Atomic forces (Ha/Bohr): + -2.5268751391E-06 2.2707737699E-02 7.2727514813E-02 + -3.6382858541E-06 -8.3257331752E-03 1.9519856383E-02 + 6.1651609931E-06 -1.4382004524E-02 -9.2247371196E-02 +Stress (GPa): + 5.0251692445E+00 3.2211893630E-06 1.6859330449E-07 + 3.2211893630E-06 1.3920726609E+00 2.0740747762E-02 + 1.6859330449E-07 2.0740747762E-02 4.3580851448E+00 +*************************************************************************** + Atom positions (socket step 4) +*************************************************************************** +Fractional coordinates of H: + 0.4999997345 0.5023022347 0.5271021340 + 0.4999996579 0.5554741671 0.4732689984 +Fractional coordinates of O: + 0.5000006076 0.4422235982 0.4759588783 +Lattice (Bohr): + 2.2676713510E+01 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 2.5561338867E+01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 2.3803574206E+01 diff --git a/tests/outputs/H2O_socket_incomplete.sparc/sparc.log b/tests/outputs/H2O_socket_incomplete.sparc/sparc.log new file mode 100644 index 0000000..f0dec7d --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/sparc.log @@ -0,0 +1,8128 @@ + +Creating SPARC_INPUT_MPI datatype took 0.029 ms +Initializing ... +Checking input arguments parsed by command line. +Socket host = localhost +Socket port is 12345 +Socket inet flag is 1 +Socket mode is 1 + +Checking inputs parsed by commandline took 0.086 ms + +Set default values took 0.001 ms +Reading input file SPARC.inpt + +Reading input file took 4.913 ms +Reading ion file SPARC.ion +Number of atom types : 2. +Total number of atoms: 3. + +Time for finding element is 0.001 ms +Element type for atom_type H is H +Default atomic mass for H is 1.007975 + +Time for finding element is 0.000 ms +Element type for atom_type O is O +Default atomic mass for O is 15.999400 +pseudo_dir # 1 = 01_H_1_1.0_1.0_pbe_v1.0.psp8 +pseudo_dir # 2 = 08_O_6_1.2_1.4_pbe_n_v1.0.psp8 + +Reading ion file took 3.259 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 01_H_1_1.0_1.0_pbe_v1.0.psp8 +Input element type: H +pspcod = 8, pspxc = 11 +l = 0, r_core read 1.03328, change to rmax where |UdV| < 1E-8, 1.05000. +l = 1, r_core read 1.00283, change to rmax where |UdV| < 1E-8, 1.02000. +Reading pseudopotential: 08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Input element type: O +pspcod = 8, pspxc = 11 + +fchrg = 4.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 4.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.35246, change to rmax where |UdV| < 1E-8, 1.37000. +l = 1, r_core read 1.45312, change to rmax where |UdV| < 1E-8, 1.47000. +l = 2, r_core read 1.25127, change to rmax where |UdV| < 1E-8, 1.27000. + +Reading pseudopotential file took 9.542 ms + +Freeing SPARC_INPUT_MPI datatype took 0.002 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.094 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 1.075 ms + + +CELL_TYP: 0 + + +Range: + 22.676714 25.561339 23.803574 + +COORD AFTER MAPPING: + 11.338357 14.222982 11.338357 + 11.338357 11.338357 11.338357 + 11.338357 12.780669 12.465217 + +Max eigenvalue of -0.5*Lap is 38.2617481883223, time taken: 0.045 ms +h_eff = 0.53, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 5.374 ms +Set up communicators. + +--set up spincomm took 0.165 ms + +--set up kptcomm took 0.003 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 1}, nodes/proc = {43.00,49.00,45.00} + +--set up bandcomm took 0.002 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [43, 49, 45], Nstates = 9, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.004 ms + +--set up blacscomm took 0.002 ms +rank = 0, size_blacscomm = 1, ScaLAPACK topology Dims = (1, 1) +nproc = 1, size_blacscomm = 1 = dims[0] * dims[1] = (1, 1) +rank = 0, my blacs rank = 0, BLCYC size (94815, 9), actual size (94815, 9) +rank = 0, mb = nb = 9, mbQ = nbQ = 64 +rank = 0, nr_Hp = 9, nc_Hp = 9 +======================================================================== +Poisson domain decomposition:np total = 1, {Nx, Ny, Nz} = {43, 49, 45} +nproc used = 1 = {1, 1, 1}, nodes/proc = {43.00, 49.00, 45.00} + + +--set up dmcomm_phi took 0.053 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.001 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.012 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 1 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 1 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 1 +# of bands per bandcomm : 9 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 94815 = (43,49,45) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 94815 = (43,49,45) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.103 ms +Rbmax_x = 15.273654, Rbmax_y = 15.216600, Rbmax_z = 15.289683 +rlen_ex = 70602, nxp = 41, nyp = 42, nzp = 41 +time spent on qsort: 0.339 ms. +time spent on vectorized spline interp: 0.394 ms. +Z = 1,rb_x = 8.161827,rb_y = 8.133300,rb_z = 8.169842,error = 1.021E-13,Bint = -1.0000000000001 +Z = 1,rb_x = 4.605914,rb_y = 4.591650,rb_z = 4.609921,error = 6.233E-08,Bint = -1.0000000623271 +Z = 1,rb_x = 2.827957,rb_y = 2.820825,rb_z = 2.829960,error = 2.276E-04,Bint = -0.9997724472410 +Z = 1,rb_x = 3.716935,rb_y = 3.706237,rb_z = 3.719941,error = 4.106E-07,Bint = -0.9999995893620 +Z = 1,rb_x = 3.272446,rb_y = 3.263531,rb_z = 3.274950,error = 3.092E-05,Bint = -1.0000309192653 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 8, Ncube_y = 8, Ncube_z = 8 +ityp = 0, converged in 5 iters, err_cur = 4.11E-07, TOL = 1.00E-06, rb = {3.716935, 3.706237, 3.719941}, after proj to grid rb = {4.218923, 4.173280, 4.231747} +time for finding rb using bisection: 0.286 ms. +time spent on vectorized spline interp: 0.315 ms. +Z = 6,rb_x = 8.371827,rb_y = 8.343300,rb_z = 8.379842,error = 1.388E-08,Bint = -5.9999999861220 +Z = 6,rb_x = 4.920914,rb_y = 4.906650,rb_z = 4.924921,error = 2.392E-05,Bint = -6.0000239181050 +Z = 6,rb_x = 6.646370,rb_y = 6.624975,rb_z = 6.652381,error = 2.791E-06,Bint = -6.0000027911736 +Z = 6,rb_x = 7.509099,rb_y = 7.484137,rb_z = 7.516111,error = 5.759E-08,Bint = -6.0000000575900 +Z = 6,rb_x = 7.077735,rb_y = 7.054556,rb_z = 7.084246,error = 2.707E-07,Bint = -5.9999997292850 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 1, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.077735, 7.054556, 7.084246}, after proj to grid rb = {7.383116, 7.303240, 7.405556} +time for finding rb using bisection: 0.204 ms. + +Calculating rb for all atom types took 1.646 ms +---------------------- +Estimated memory usage +Total: 47.35 MB +orbitals : 22.79 MB +global sized vectors : 20.25 MB +subspace matrices : 1.90 kB +others : 4.30 MB +---------------------------------------------- +Estimated memory usage per processor: 47.35 MB +##########################Initializing socket########################## +This is your service: 12345 +This is your service: localhost +Created socket fd 16 +SocketSCFCOUNT is 0 +Starting socket communication +Status: socket_max_niter 10000 +@Driver mode: get raw header STATUS ket à$Öÿÿ +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 3 +cell: 22.676714 0.000000 0.000000 + 0.000000 25.561339 0.000000 + 0.000000 0.000000 23.803574 +inverse cell 0.044098 0.000000 0.000000 + 0.000000 0.039122 0.000000 + 0.000000 0.000000 0.042010 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.273654, Rbmax_y = 15.216600, Rbmax_z = 15.289683 +rlen_ex = 70602, nxp = 41, nyp = 42, nzp = 41 +time spent on qsort: 0.166 ms. +time spent on vectorized spline interp: 0.260 ms. +Z = 1,rb_x = 8.161827,rb_y = 8.133300,rb_z = 8.169842,error = 1.232E-13,Bint = -1.0000000000001 +Z = 1,rb_x = 4.605914,rb_y = 4.591650,rb_z = 4.609921,error = 6.233E-08,Bint = -1.0000000623271 +Z = 1,rb_x = 2.827957,rb_y = 2.820825,rb_z = 2.829960,error = 2.276E-04,Bint = -0.9997724472410 +Z = 1,rb_x = 3.716935,rb_y = 3.706237,rb_z = 3.719941,error = 4.106E-07,Bint = -0.9999995893620 +Z = 1,rb_x = 3.272446,rb_y = 3.263531,rb_z = 3.274950,error = 3.092E-05,Bint = -1.0000309192653 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 8, Ncube_y = 8, Ncube_z = 8 +ityp = 0, converged in 5 iters, err_cur = 4.11E-07, TOL = 1.00E-06, rb = {3.716935, 3.706237, 3.719941}, after proj to grid rb = {4.218923, 4.173280, 4.231747} +time for finding rb using bisection: 0.267 ms. +time spent on vectorized spline interp: 0.236 ms. +Z = 6,rb_x = 8.371827,rb_y = 8.343300,rb_z = 8.379842,error = 1.388E-08,Bint = -5.9999999861221 +Z = 6,rb_x = 4.920914,rb_y = 4.906650,rb_z = 4.924921,error = 2.392E-05,Bint = -6.0000239181050 +Z = 6,rb_x = 6.646370,rb_y = 6.624975,rb_z = 6.652381,error = 2.791E-06,Bint = -6.0000027911736 +Z = 6,rb_x = 7.509099,rb_y = 7.484137,rb_z = 7.516111,error = 5.759E-08,Bint = -6.0000000575901 +Z = 6,rb_x = 7.077735,rb_y = 7.054556,rb_z = 7.084246,error = 2.707E-07,Bint = -5.9999997292851 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 1, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.077735, 7.054556, 7.084246}, after proj to grid rb = {7.383116, 7.303240, 7.405556} +time for finding rb using bisection: 0.224 ms. +SocketSCFCOUNT is 1 +Start ground-state calculation. + +Computing nearest neighbor distance (1.830 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.527365 Bohr, dy 0.521660 Bohr, dz 0.528968 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -7.9999999278143, sum_int_rho = 7.8071956183004 +PosCharge = 7.999999927814, NegCharge = -7.807195618300, scal_fac = 1.024695719044 +After scaling, int_rho = 7.9999999278143, PosCharge + NegCharge - NetCharge = 7.105e-15 +--Calculate Vref took 0.150 ms +--Calculate rho_guess took 0.952 ms + + integral of b = -7.9999999278143, + int{b} + Nelectron + NetCharge = 7.219e-08, + Esc = -26.4650536732446, + MPI_Allreduce took 0.012 ms + +Calculating b & b_ref took 4.814 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in psi-domain took 0.019 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.005 ms + +Calculating nonlocal projectors in psi-domain took 0.015 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.004 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.007 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.003 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.013 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 10.463 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781434, int_b + int_rho = -7.105e-15, checking this took 0.161 ms +2-norm of RHS = 80.9062617467631, which took 0.155 ms + +iter_count = 168, r_2norm = 6.200e-04, tol*||rhs|| = 8.091e-04 + +Anderson update took 44.907 ms, out of which F'*F took 14.378 ms; b-Ax took 96.922 ms, out of which Lap took 89.412 ms +Solving Poisson took 180.845 ms +rank = 0, XC calculation took 9.822 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.677 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 1.085 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 1.134 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.838 ms + Lanczos iter 27, eigmin = -0.973383257, eigmax = 38.224823826, err_eigmin = 5.898e-05, err_eigmax = 8.949e-03, taking 24.853 ms. +rank = 0, Lanczos took 24.883 ms, eigmin = -0.973383256602, eigmax = 38.607072064033 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 18.766844, lowerbound = -1.073383, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 96.276 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.949 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.963 ms +rank = 0, finding HY took 4.854 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.070 ms +Rank 0, Project_Hamiltonian used 6.922 ms +Total time for projection: 6.924 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.375 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.077 ms +rank = 0, Solve_Generalized_EigenProblem used 0.477 ms + first calculated eigval = 0.982676801698572 + last calculated eigval = 1.147949203306436 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = 0.98267680169857 +lambda[ 2] = 1.00593570283329 +lambda[ 3] = 1.02037135877687 +lambda[ 4] = 1.04448555112935 +lambda[ 5] = 1.08657910856751 +lambda[ 6] = 1.09643971652049 +lambda[ 7] = 1.10285804319807 +lambda[ 8] = 1.11475468662694 +lambda[ 9] = 1.14794920330644 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.480 ms +rank = 0, subspace rotation using ScaLAPACK took 0.914 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.927 ms + +Total time for subspace rotation: 0.928 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.050 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.060766567351 calculate fermi energy took 0.068 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.247949, lowerbound = -1.073383, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 96.637 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.981 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.994 ms +rank = 0, finding HY took 4.770 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.055 ms +Rank 0, Project_Hamiltonian used 6.856 ms +Total time for projection: 6.859 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.058 ms + first calculated eigval = -0.877496632584178 + last calculated eigval = 0.248807730512751 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87749663258418 +lambda[ 2] = -0.40084771944406 +lambda[ 3] = -0.31908700728232 +lambda[ 4] = -0.16475927519941 +lambda[ 5] = 0.07588971381994 +lambda[ 6] = 0.18643963248991 +lambda[ 7] = 0.19532983624337 +lambda[ 8] = 0.20541449802275 +lambda[ 9] = 0.24880773051275 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.942 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.958 ms + +Total time for subspace rotation: 0.959 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.148478217240 calculate fermi energy took 0.013 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.348808, lowerbound = -1.073383, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 96.060 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.943 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.953 ms +rank = 0, finding HY took 4.747 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.042 ms +Rank 0, Project_Hamiltonian used 6.773 ms +Total time for projection: 6.775 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.046 ms + first calculated eigval = -0.973498398815673 + last calculated eigval = 0.113953596727812 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.97349839881567 +lambda[ 2] = -0.55775055619872 +lambda[ 3] = -0.48551176346336 +lambda[ 4] = -0.44678474849128 +lambda[ 5] = -0.16116101546421 +lambda[ 6] = 0.06135149885312 +lambda[ 7] = 0.06659278875254 +lambda[ 8] = 0.08773919399494 +lambda[ 9] = 0.11395359672781 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.049 ms +rank = 0, subspace rotation using ScaLAPACK took 0.890 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.906 ms + +Total time for subspace rotation: 0.907 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.430503690533 calculate fermi energy took 0.016 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.213954, lowerbound = -1.073383, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.466 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.877 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.891 ms +rank = 0, finding HY took 4.820 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.139 ms +Rank 0, Project_Hamiltonian used 6.889 ms +Total time for projection: 6.892 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.092 ms + first calculated eigval = -0.973547755172630 + last calculated eigval = 0.067152525794432 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.97354775517263 +lambda[ 2] = -0.55924858975124 +lambda[ 3] = -0.48697212135908 +lambda[ 4] = -0.45031780174900 +lambda[ 5] = -0.19019928785393 +lambda[ 6] = 0.02875222090799 +lambda[ 7] = 0.03992506443461 +lambda[ 8] = 0.05787757591777 +lambda[ 9] = 0.06715252579443 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.101 ms +rank = 0, subspace rotation using ScaLAPACK took 0.895 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.911 ms + +Total time for subspace rotation: 0.912 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.434036743790 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.436 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.048 ms +rank = 0, Calculating density and magnetization took 446.297 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.087 ms +rank = 0, Transfering density and magnetization took 0.110 ms +Etot = -18.216871437296 +Eband = -4.940172503557 +E1 = 8.416144277687 +E2 = -4.028387705669 +E3 = -5.334796170776 +Exc = -4.590973413383 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.647e+00 +rank = 0, Calculating/Estimating energy took 1.072 ms, Etot = -18.216871437, dEtot = 6.072e+00, dEband = 1.647e+00 +Start applying Kerker preconditioner ... +2-norm of RHS = 30.0529090180781, which took 0.118 ms + +iter_count = 24, r_2norm = 5.509e-03, tol*||rhs|| = 8.314e-03 + +Anderson update took 6.376 ms, out of which F'*F took 2.025 ms; b-Ax took 13.264 ms, out of which Lap took 12.262 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 30.330 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781434, int_b + int_rho = -1.243e-14, checking this took 0.124 ms +2-norm of RHS = 68.1896180062275, which took 0.173 ms + +iter_count = 120, r_2norm = 5.656e-04, tol*||rhs|| = 6.819e-04 + +Anderson update took 30.752 ms, out of which F'*F took 10.120 ms; b-Ax took 66.309 ms, out of which Lap took 61.260 ms +Solving Poisson took 121.482 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 608.892 ms, scf error = 3.403e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.167153, lowerbound = -0.973548, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.170 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.918 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.930 ms +rank = 0, finding HY took 4.839 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.044 ms +Rank 0, Project_Hamiltonian used 6.848 ms +Total time for projection: 6.851 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.085 ms + first calculated eigval = -0.737985669629796 + last calculated eigval = 0.050309034873097 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.73798566962980 +lambda[ 2] = -0.34972462644868 +lambda[ 3] = -0.20984418534859 +lambda[ 4] = -0.12840741391105 +lambda[ 5] = -0.05610489313714 +lambda[ 6] = 0.01730683170861 +lambda[ 7] = 0.02597153081479 +lambda[ 8] = 0.03267793253951 +lambda[ 9] = 0.05030903487310 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.088 ms +rank = 0, subspace rotation using ScaLAPACK took 0.914 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.933 ms + +Total time for subspace rotation: 0.934 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.112126355947 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.412 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.092 ms +rank = 0, Calculating density and magnetization took 106.672 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.083 ms +rank = 0, Transfering density and magnetization took 0.091 ms +Etot = -18.422147068337 +Eband = -2.851923781407 +E1 = 6.454267603807 +E2 = -3.622307494105 +E3 = -5.989665608389 +Exc = -5.171410318744 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 6.961e-01 +rank = 0, Calculating/Estimating energy took 0.917 ms, Etot = -18.422147068, dEtot = 6.843e-02, dEband = 6.961e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 10.9345866328718, which took 0.124 ms + +iter_count = 30, r_2norm = 1.230e-03, tol*||rhs|| = 3.025e-03 + +Anderson update took 7.964 ms, out of which F'*F took 2.521 ms; b-Ax took 16.583 ms, out of which Lap took 15.334 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 35.044 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781437, int_b + int_rho = 2.487e-14, checking this took 0.141 ms +2-norm of RHS = 74.1757520660613, which took 0.174 ms + +iter_count = 108, r_2norm = 7.251e-04, tol*||rhs|| = 7.418e-04 + +Anderson update took 27.778 ms, out of which F'*F took 9.212 ms; b-Ax took 59.688 ms, out of which Lap took 55.149 ms +Solving Poisson took 110.607 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 262.695 ms, scf error = 7.551e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.150309, lowerbound = -0.737986, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.198 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.871 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.880 ms +rank = 0, finding HY took 4.919 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.153 ms +Rank 0, Project_Hamiltonian used 7.016 ms +Total time for projection: 7.020 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.168 ms + first calculated eigval = -0.883749100339011 + last calculated eigval = 0.045277368592364 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.88374910033901 +lambda[ 2] = -0.47672404518711 +lambda[ 3] = -0.36639624800669 +lambda[ 4] = -0.36392563201584 +lambda[ 5] = -0.15505010236462 +lambda[ 6] = 0.00124575439752 +lambda[ 7] = 0.01874978069346 +lambda[ 8] = 0.02604496262238 +lambda[ 9] = 0.04527736859236 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.180 ms +rank = 0, subspace rotation using ScaLAPACK took 0.887 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.904 ms + +Total time for subspace rotation: 0.905 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.347576543239 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.412 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.094 ms +rank = 0, Calculating density and magnetization took 105.905 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -18.102393951633 +Eband = -4.181590024815 +E1 = 7.740292533822 +E2 = -4.067077941864 +E3 = -5.539009936814 +Exc = -4.802130664813 +Esc = -26.465053673245 +Entropy = -0.000000001261 +dE = 0.000e+00, dEband = 4.432e-01 +rank = 0, Calculating/Estimating energy took 0.865 ms, Etot = -18.102393952, dEtot = 1.066e-01, dEband = 4.432e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.4032425623820, which took 0.119 ms + +iter_count = 30, r_2norm = 3.163e-04, tol*||rhs|| = 3.882e-04 + +Anderson update took 7.675 ms, out of which F'*F took 2.602 ms; b-Ax took 16.653 ms, out of which Lap took 15.402 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 34.713 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781425, int_b + int_rho = -1.021e-13, checking this took 0.096 ms +2-norm of RHS = 73.8815313543909, which took 0.155 ms + +iter_count = 96, r_2norm = 6.087e-04, tol*||rhs|| = 7.388e-04 + +Anderson update took 24.693 ms, out of which F'*F took 8.116 ms; b-Ax took 53.047 ms, out of which Lap took 49.063 ms +Solving Poisson took 97.666 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 248.746 ms, scf error = 7.503e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.145277, lowerbound = -0.883749, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.196 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.851 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.861 ms +rank = 0, finding HY took 4.726 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.111 ms +Rank 0, Project_Hamiltonian used 6.732 ms +Total time for projection: 6.734 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.053 ms + first calculated eigval = -0.856325057084200 + last calculated eigval = 0.037833856684655 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.85632505708420 +lambda[ 2] = -0.45022247324959 +lambda[ 3] = -0.33519312565475 +lambda[ 4] = -0.32188130550067 +lambda[ 5] = -0.14461671121145 +lambda[ 6] = -0.00661784969158 +lambda[ 7] = 0.00966860180270 +lambda[ 8] = 0.02017112220302 +lambda[ 9] = 0.03783385668466 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.953 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.979 ms + +Total time for subspace rotation: 0.980 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.305600246756 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.428 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 105.552 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.087 ms +rank = 0, Transfering density and magnetization took 0.093 ms +Etot = -18.092201573248 +Eband = -3.927243899743 +E1 = 7.568151950945 +E2 = -3.981929832262 +E3 = -5.598481475305 +Exc = -4.848467257529 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 8.478e-02 +rank = 0, Calculating/Estimating energy took 0.753 ms, Etot = -18.092201573, dEtot = 3.397e-03, dEband = 8.478e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.0920832065063, which took 0.119 ms + +iter_count = 30, r_2norm = 2.255e-04, tol*||rhs|| = 3.021e-04 + +Anderson update took 7.708 ms, out of which F'*F took 2.544 ms; b-Ax took 16.637 ms, out of which Lap took 15.380 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 34.609 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781429, int_b + int_rho = -5.951e-14, checking this took 0.090 ms +2-norm of RHS = 73.9702410236495, which took 0.118 ms + +iter_count = 84, r_2norm = 5.909e-04, tol*||rhs|| = 7.397e-04 + +Anderson update took 21.632 ms, out of which F'*F took 7.106 ms; b-Ax took 46.694 ms, out of which Lap took 43.159 ms +Solving Poisson took 85.905 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.151 ms + +This SCF took 236.371 ms, scf error = 1.887e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.137834, lowerbound = -0.856325, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.961 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.831 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.842 ms +rank = 0, finding HY took 4.783 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.151 ms +Rank 0, Project_Hamiltonian used 6.813 ms +Total time for projection: 6.815 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.053 ms + first calculated eigval = -0.850688237856607 + last calculated eigval = 0.032659012327962 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.85068823785661 +lambda[ 2] = -0.44640955771867 +lambda[ 3] = -0.32993526271335 +lambda[ 4] = -0.31599424488458 +lambda[ 5] = -0.14138339426545 +lambda[ 6] = -0.01092540860662 +lambda[ 7] = 0.00602954188826 +lambda[ 8] = 0.01768013974980 +lambda[ 9] = 0.03265901232796 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.055 ms +rank = 0, subspace rotation using ScaLAPACK took 0.693 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.705 ms + +Total time for subspace rotation: 0.705 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.299713186528 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.346 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.040 ms +rank = 0, Calculating density and magnetization took 107.009 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.081 ms +rank = 0, Transfering density and magnetization took 0.087 ms +Etot = -18.091791911224 +Eband = -3.886054583536 +E1 = 7.545621751725 +E2 = -3.961161755909 +E3 = -5.610668390314 +Exc = -4.858135551147 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.373e-02 +rank = 0, Calculating/Estimating energy took 0.587 ms, Etot = -18.091791911, dEtot = 1.366e-04, dEband = 1.373e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1884435189242, which took 0.119 ms + +iter_count = 36, r_2norm = 3.741e-05, tol*||rhs|| = 5.213e-05 + +Anderson update took 9.369 ms, out of which F'*F took 3.034 ms; b-Ax took 19.844 ms, out of which Lap took 18.308 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.724 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781432, int_b + int_rho = -2.842e-14, checking this took 0.127 ms +2-norm of RHS = 74.0726269189229, which took 0.131 ms + +iter_count = 84, r_2norm = 6.911e-04, tol*||rhs|| = 7.407e-04 + +Anderson update took 21.495 ms, out of which F'*F took 7.218 ms; b-Ax took 46.469 ms, out of which Lap took 42.984 ms +Solving Poisson took 85.722 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 243.280 ms, scf error = 9.052e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.132659, lowerbound = -0.850688, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.885 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 1.017 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.030 ms +rank = 0, finding HY took 4.896 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.152 ms +Rank 0, Project_Hamiltonian used 7.115 ms +Total time for projection: 7.117 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.052 ms + first calculated eigval = -0.849325258636539 + last calculated eigval = 0.027869161557691 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84932525863654 +lambda[ 2] = -0.44484570334574 +lambda[ 3] = -0.32896862816475 +lambda[ 4] = -0.31558444638683 +lambda[ 5] = -0.14009072274805 +lambda[ 6] = -0.01424514053386 +lambda[ 7] = 0.00393754177010 +lambda[ 8] = 0.01649498453746 +lambda[ 9] = 0.02786916155769 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.055 ms +rank = 0, subspace rotation using ScaLAPACK took 0.873 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.888 ms + +Total time for subspace rotation: 0.889 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.299303387703 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.609 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.074 ms +rank = 0, Calculating density and magnetization took 107.734 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -18.091595672352 +Eband = -3.877448050287 +E1 = 7.546386128619 +E2 = -3.951310193035 +E3 = -5.612962199681 +Exc = -4.859752468911 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 2.869e-03 +rank = 0, Calculating/Estimating energy took 0.733 ms, Etot = -18.091595672, dEtot = 6.541e-05, dEband = 2.869e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0878986908163, which took 0.119 ms + +iter_count = 36, r_2norm = 1.228e-05, tol*||rhs|| = 2.432e-05 + +Anderson update took 9.358 ms, out of which F'*F took 3.065 ms; b-Ax took 20.083 ms, out of which Lap took 18.568 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.860 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781422, int_b + int_rho = -1.323e-13, checking this took 0.140 ms +2-norm of RHS = 74.0714607982847, which took 0.128 ms + +iter_count = 78, r_2norm = 5.755e-04, tol*||rhs|| = 7.407e-04 + +Anderson update took 20.316 ms, out of which F'*F took 6.653 ms; b-Ax took 43.290 ms, out of which Lap took 40.058 ms +Solving Poisson took 80.217 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.128 ms + +This SCF took 238.974 ms, scf error = 2.729e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.127869, lowerbound = -0.849325, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.429 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.897 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.907 ms +rank = 0, finding HY took 4.722 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.083 ms +Rank 0, Project_Hamiltonian used 6.750 ms +Total time for projection: 6.752 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.090 ms + first calculated eigval = -0.848679601939213 + last calculated eigval = 0.023996307360010 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84867960193921 +lambda[ 2] = -0.44435123803456 +lambda[ 3] = -0.32854068395572 +lambda[ 4] = -0.31519637557233 +lambda[ 5] = -0.13963456899893 +lambda[ 6] = -0.01622816375602 +lambda[ 7] = 0.00332090946262 +lambda[ 8] = 0.01572156605779 +lambda[ 9] = 0.02399630736001 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.093 ms +rank = 0, subspace rotation using ScaLAPACK took 0.883 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.896 ms + +Total time for subspace rotation: 0.897 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.298915316865 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.543 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 105.871 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.089 ms +rank = 0, Transfering density and magnetization took 0.094 ms +Etot = -18.091620722268 +Eband = -3.873535776251 +E1 = 7.545071277103 +E2 = -3.948691045820 +E3 = -5.613006926193 +Exc = -4.859800520646 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.304e-03 +rank = 0, Calculating/Estimating energy took 0.746 ms, Etot = -18.091620722, dEtot = 8.350e-06, dEband = 1.304e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0430165836592, which took 0.218 ms + +iter_count = 36, r_2norm = 7.564e-06, tol*||rhs|| = 1.190e-05 + +Anderson update took 9.594 ms, out of which F'*F took 3.143 ms; b-Ax took 20.291 ms, out of which Lap took 18.727 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.442 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781428, int_b + int_rho = -7.461e-14, checking this took 0.096 ms +2-norm of RHS = 74.0746601535421, which took 0.194 ms + +iter_count = 84, r_2norm = 6.756e-04, tol*||rhs|| = 7.407e-04 + +Anderson update took 21.822 ms, out of which F'*F took 7.226 ms; b-Ax took 47.247 ms, out of which Lap took 43.599 ms +Solving Poisson took 87.535 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.146 ms + +This SCF took 245.084 ms, scf error = 2.668e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.123996, lowerbound = -0.848680, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.300 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.872 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.883 ms +rank = 0, finding HY took 4.719 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.165 ms +Rank 0, Project_Hamiltonian used 6.807 ms +Total time for projection: 6.809 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.065 ms + first calculated eigval = -0.847175607179629 + last calculated eigval = 0.020795376565084 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84717560717963 +lambda[ 2] = -0.44277698753097 +lambda[ 3] = -0.32713369776110 +lambda[ 4] = -0.31363973513448 +lambda[ 5] = -0.13830688913125 +lambda[ 6] = -0.01809801504577 +lambda[ 7] = 0.00441127605002 +lambda[ 8] = 0.01480677493053 +lambda[ 9] = 0.02079537656508 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.074 ms +rank = 0, subspace rotation using ScaLAPACK took 0.993 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.008 ms + +Total time for subspace rotation: 1.008 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.297358676534 calculate fermi energy took 0.031 ms +rank = 0, --- Calculate rho: sum over local bands took 0.430 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 105.765 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.133 ms +rank = 0, Transfering density and magnetization took 0.142 ms +Etot = -18.091645088907 +Eband = -3.861452032572 +E1 = 7.539149732428 +E2 = -3.942049996863 +E3 = -5.615140841516 +Exc = -4.861479952654 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 4.028e-03 +rank = 0, Calculating/Estimating energy took 0.758 ms, Etot = -18.091645089, dEtot = 8.122e-06, dEband = 4.028e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0327918980494, which took 0.122 ms + +iter_count = 36, r_2norm = 5.332e-06, tol*||rhs|| = 9.072e-06 + +Anderson update took 9.261 ms, out of which F'*F took 3.036 ms; b-Ax took 19.800 ms, out of which Lap took 18.289 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.659 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781430, int_b + int_rho = -4.885e-14, checking this took 0.096 ms +2-norm of RHS = 74.0765215290119, which took 0.170 ms + +iter_count = 78, r_2norm = 5.638e-04, tol*||rhs|| = 7.408e-04 + +Anderson update took 20.294 ms, out of which F'*F took 6.685 ms; b-Ax took 43.196 ms, out of which Lap took 39.888 ms +Solving Poisson took 80.170 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.098 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.136 ms + +This SCF took 236.835 ms, scf error = 2.218e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.120795, lowerbound = -0.847176, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.069 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.878 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.888 ms +rank = 0, finding HY took 4.871 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.140 ms +Rank 0, Project_Hamiltonian used 6.935 ms +Total time for projection: 6.937 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.083 ms + first calculated eigval = -0.845990164186392 + last calculated eigval = 0.019438232355326 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84599016418639 +lambda[ 2] = -0.44168204671687 +lambda[ 3] = -0.32601103916206 +lambda[ 4] = -0.31239483687474 +lambda[ 5] = -0.13710898538765 +lambda[ 6] = -0.01846849454166 +lambda[ 7] = 0.00713007400129 +lambda[ 8] = 0.01445061408145 +lambda[ 9] = 0.01943823235533 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.086 ms +rank = 0, subspace rotation using ScaLAPACK took 0.971 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.000 ms + +Total time for subspace rotation: 1.001 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.296113778354 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.500 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.003 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.739 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.172 ms +rank = 0, Transfering density and magnetization took 0.180 ms +Etot = -18.091694347041 +Eband = -3.852156151330 +E1 = 7.534087568188 +E2 = -3.937405632126 +E3 = -5.616944735999 +Exc = -4.862922457536 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 3.099e-03 +rank = 0, Calculating/Estimating energy took 0.752 ms, Etot = -18.091694347, dEtot = 1.642e-05, dEband = 3.099e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0209674453970, which took 0.119 ms + +iter_count = 36, r_2norm = 3.466e-06, tol*||rhs|| = 5.801e-06 + +Anderson update took 9.205 ms, out of which F'*F took 3.073 ms; b-Ax took 19.988 ms, out of which Lap took 18.450 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.847 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781439, int_b + int_rho = 3.908e-14, checking this took 0.139 ms +2-norm of RHS = 74.0866426758939, which took 0.171 ms + +iter_count = 72, r_2norm = 5.600e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 18.518 ms, out of which F'*F took 6.083 ms; b-Ax took 39.770 ms, out of which Lap took 36.753 ms +Solving Poisson took 73.808 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 231.624 ms, scf error = 1.691e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.119438, lowerbound = -0.845990, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.173 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 1.022 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.033 ms +rank = 0, finding HY took 4.790 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.089 ms +Rank 0, Project_Hamiltonian used 6.948 ms +Total time for projection: 6.951 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.066 ms + first calculated eigval = -0.846100050097463 + last calculated eigval = 0.019204977740887 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84610005009746 +lambda[ 2] = -0.44171884788796 +lambda[ 3] = -0.32612447715748 +lambda[ 4] = -0.31264960300145 +lambda[ 5] = -0.13659034433608 +lambda[ 6] = -0.01826655276895 +lambda[ 7] = 0.00993332444607 +lambda[ 8] = 0.01480160056991 +lambda[ 9] = 0.01920497774089 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.069 ms +rank = 0, subspace rotation using ScaLAPACK took 0.875 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.892 ms + +Total time for subspace rotation: 0.893 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.296368544383 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.480 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.097 ms +rank = 0, Calculating density and magnetization took 106.764 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.094 ms +rank = 0, Transfering density and magnetization took 0.100 ms +Etot = -18.091702761458 +Eband = -3.853185933720 +E1 = 7.535687749528 +E2 = -3.936982742687 +E3 = -5.616148906786 +Exc = -4.862282552250 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 3.433e-04 +rank = 0, Calculating/Estimating energy took 0.759 ms, Etot = -18.091702761, dEtot = 2.805e-06, dEband = 3.433e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0201128324301, which took 0.128 ms + +iter_count = 36, r_2norm = 3.726e-06, tol*||rhs|| = 5.564e-06 + +Anderson update took 9.273 ms, out of which F'*F took 3.046 ms; b-Ax took 19.826 ms, out of which Lap took 18.320 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.681 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781432, int_b + int_rho = -3.286e-14, checking this took 0.096 ms +2-norm of RHS = 74.0894368254671, which took 0.171 ms + +iter_count = 18, r_2norm = 6.696e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 4.962 ms, out of which F'*F took 1.520 ms; b-Ax took 10.088 ms, out of which Lap took 9.338 ms +Solving Poisson took 20.568 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.130 ms + +This SCF took 178.094 ms, scf error = 2.620e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 14, in Chebyshev filtering, lambda_cutoff = 0.119205, lowerbound = -0.846100, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.603 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.863 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.873 ms +rank = 0, finding HY took 4.731 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.081 ms +Rank 0, Project_Hamiltonian used 6.713 ms +Total time for projection: 6.716 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.062 ms + first calculated eigval = -0.846248265270705 + last calculated eigval = 0.018516085969799 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84624826527070 +lambda[ 2] = -0.44184582759053 +lambda[ 3] = -0.32626139656819 +lambda[ 4] = -0.31282959658348 +lambda[ 5] = -0.13661614264433 +lambda[ 6] = -0.01843950975678 +lambda[ 7] = 0.00963187162076 +lambda[ 8] = 0.01455654341724 +lambda[ 9] = 0.01851608596980 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.066 ms +rank = 0, subspace rotation using ScaLAPACK took 0.895 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.916 ms + +Total time for subspace rotation: 0.917 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.296548537933 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.595 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 106.090 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.089 ms +rank = 0, Transfering density and magnetization took 0.095 ms +Etot = -18.091707246635 +Eband = -3.854370149444 +E1 = 7.536571076002 +E2 = -3.937356037303 +E3 = -5.615819163689 +Exc = -4.862029699696 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 3.947e-04 +rank = 0, Calculating/Estimating energy took 0.748 ms, Etot = -18.091707247, dEtot = 1.495e-06, dEband = 3.947e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0192485157662, which took 0.119 ms + +iter_count = 36, r_2norm = 2.722e-06, tol*||rhs|| = 5.325e-06 + +Anderson update took 9.251 ms, out of which F'*F took 3.049 ms; b-Ax took 19.919 ms, out of which Lap took 18.401 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.633 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781439, int_b + int_rho = 4.441e-14, checking this took 0.183 ms +2-norm of RHS = 74.0988742720897, which took 0.130 ms + +iter_count = 54, r_2norm = 6.639e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 13.862 ms, out of which F'*F took 4.670 ms; b-Ax took 30.157 ms, out of which Lap took 27.840 ms +Solving Poisson took 56.324 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.086 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 213.231 ms, scf error = 2.936e-03 +------------- +SCF iter 12 +------------- + + Chebfilt 15, in Chebyshev filtering, lambda_cutoff = 0.118516, lowerbound = -0.846248, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.308 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.901 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.912 ms +rank = 0, finding HY took 4.749 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.089 ms +Rank 0, Project_Hamiltonian used 6.784 ms +Total time for projection: 6.786 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.049 ms + first calculated eigval = -0.846082610301507 + last calculated eigval = 0.018727431219984 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84608261030151 +lambda[ 2] = -0.44165932935433 +lambda[ 3] = -0.32614367270441 +lambda[ 4] = -0.31283810905766 +lambda[ 5] = -0.13649309068708 +lambda[ 6] = -0.01784182569054 +lambda[ 7] = 0.01082554374133 +lambda[ 8] = 0.01496817521240 +lambda[ 9] = 0.01872743121998 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.052 ms +rank = 0, subspace rotation using ScaLAPACK took 0.893 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.907 ms + +Total time for subspace rotation: 0.908 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.296557050312 calculate fermi energy took 0.018 ms +rank = 0, --- Calculate rho: sum over local bands took 0.441 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.674 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.091 ms +Etot = -18.091770209338 +Eband = -3.853447420253 +E1 = 7.536801289124 +E2 = -3.936185393493 +E3 = -5.615535220539 +Exc = -4.861791017751 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 3.076e-04 +rank = 0, Calculating/Estimating energy took 0.590 ms, Etot = -18.091770209, dEtot = 2.099e-05, dEband = 3.076e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0275053356813, which took 0.158 ms + +iter_count = 36, r_2norm = 2.201e-06, tol*||rhs|| = 7.609e-06 + +Anderson update took 9.314 ms, out of which F'*F took 3.100 ms; b-Ax took 19.974 ms, out of which Lap took 18.480 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.473 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781438, int_b + int_rho = 3.109e-14, checking this took 0.095 ms +2-norm of RHS = 74.1041257703600, which took 0.146 ms + +iter_count = 54, r_2norm = 6.570e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 13.895 ms, out of which F'*F took 4.571 ms; b-Ax took 30.123 ms, out of which Lap took 27.875 ms +Solving Poisson took 56.138 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.086 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 212.209 ms, scf error = 3.748e-03 +------------- +SCF iter 13 +------------- + + Chebfilt 16, in Chebyshev filtering, lambda_cutoff = 0.118727, lowerbound = -0.846083, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.196 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.829 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.839 ms +rank = 0, finding HY took 4.840 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.089 ms +Rank 0, Project_Hamiltonian used 6.805 ms +Total time for projection: 6.809 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.049 ms + first calculated eigval = -0.845614562097823 + last calculated eigval = 0.019468976858291 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84561456209782 +lambda[ 2] = -0.44123368792950 +lambda[ 3] = -0.32572524242099 +lambda[ 4] = -0.31245754694058 +lambda[ 5] = -0.13619106714465 +lambda[ 6] = -0.01689208687116 +lambda[ 7] = 0.01212753931706 +lambda[ 8] = 0.01557817627310 +lambda[ 9] = 0.01946897685829 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.052 ms +rank = 0, subspace rotation using ScaLAPACK took 0.917 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.931 ms + +Total time for subspace rotation: 0.932 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.296176488160 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.490 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 105.667 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.117 ms +rank = 0, Transfering density and magnetization took 0.127 ms +Etot = -18.091811481638 +Eband = -3.850062056223 +E1 = 7.535394060932 +E2 = -3.934136560768 +E3 = -5.615666856250 +Exc = -4.861893228877 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.128e-03 +rank = 0, Calculating/Estimating energy took 0.746 ms, Etot = -18.091811482, dEtot = 1.376e-05, dEband = 1.128e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0116374418737, which took 0.119 ms + +iter_count = 36, r_2norm = 1.762e-06, tol*||rhs|| = 3.219e-06 + +Anderson update took 9.265 ms, out of which F'*F took 3.034 ms; b-Ax took 19.833 ms, out of which Lap took 18.340 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.990 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781439, int_b + int_rho = 3.642e-14, checking this took 0.097 ms +2-norm of RHS = 74.1002174516864, which took 0.180 ms + +iter_count = 66, r_2norm = 6.259e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 17.009 ms, out of which F'*F took 5.649 ms; b-Ax took 36.615 ms, out of which Lap took 33.841 ms +Solving Poisson took 68.154 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.204 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.251 ms + +This SCF took 225.684 ms, scf error = 3.957e-03 +------------- +SCF iter 14 +------------- + + Chebfilt 17, in Chebyshev filtering, lambda_cutoff = 0.119469, lowerbound = -0.845615, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.035 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.916 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.929 ms +rank = 0, finding HY took 4.791 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.078 ms +Rank 0, Project_Hamiltonian used 6.836 ms +Total time for projection: 6.838 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.052 ms + first calculated eigval = -0.843934163973814 + last calculated eigval = 0.021576913525931 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84393416397381 +lambda[ 2] = -0.43967708775510 +lambda[ 3] = -0.32413726557308 +lambda[ 4] = -0.31072642749334 +lambda[ 5] = -0.13508813146147 +lambda[ 6] = -0.01460272429584 +lambda[ 7] = 0.01443634162538 +lambda[ 8] = 0.01722933339310 +lambda[ 9] = 0.02157691352593 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.055 ms +rank = 0, subspace rotation using ScaLAPACK took 0.805 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.818 ms + +Total time for subspace rotation: 0.819 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.294445368833 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.498 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.046 ms +rank = 0, Calculating density and magnetization took 106.509 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.080 ms +rank = 0, Transfering density and magnetization took 0.088 ms +Etot = -18.091844642985 +Eband = -3.836949867161 +E1 = 7.527910057642 +E2 = -3.928032257395 +E3 = -5.617686811666 +Exc = -4.863470228038 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 4.371e-03 +rank = 0, Calculating/Estimating energy took 0.774 ms, Etot = -18.091844643, dEtot = 1.105e-05, dEband = 4.371e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0104028940589, which took 0.123 ms + +iter_count = 36, r_2norm = 1.412e-06, tol*||rhs|| = 2.878e-06 + +Anderson update took 9.236 ms, out of which F'*F took 3.031 ms; b-Ax took 19.870 ms, out of which Lap took 18.382 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.710 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781435, int_b + int_rho = 5.329e-15, checking this took 0.097 ms +2-norm of RHS = 74.0961632251217, which took 0.156 ms + +iter_count = 60, r_2norm = 6.855e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 15.375 ms, out of which F'*F took 5.104 ms; b-Ax took 33.190 ms, out of which Lap took 30.630 ms +Solving Poisson took 61.851 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.118 ms + +This SCF took 219.293 ms, scf error = 2.907e-03 +------------- +SCF iter 15 +------------- + + Chebfilt 18, in Chebyshev filtering, lambda_cutoff = 0.121577, lowerbound = -0.843934, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.328 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.847 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.856 ms +rank = 0, finding HY took 4.724 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.148 ms +Rank 0, Project_Hamiltonian used 6.764 ms +Total time for projection: 6.766 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.122 ms + first calculated eigval = -0.842640904992243 + last calculated eigval = 0.023580490901459 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84264090499224 +lambda[ 2] = -0.43846048776555 +lambda[ 3] = -0.32289470890811 +lambda[ 4] = -0.30936742054120 +lambda[ 5] = -0.13425888782930 +lambda[ 6] = -0.01199085443976 +lambda[ 7] = 0.01554873905441 +lambda[ 8] = 0.01890072944003 +lambda[ 9] = 0.02358049090146 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.127 ms +rank = 0, subspace rotation using ScaLAPACK took 0.901 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.936 ms + +Total time for subspace rotation: 0.937 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.293086361964 calculate fermi energy took 0.035 ms +rank = 0, --- Calculate rho: sum over local bands took 0.464 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 106.765 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -18.091893627433 +Eband = -3.826727022082 +E1 = 7.522085202789 +E2 = -3.923251673900 +E3 = -5.619208248380 +Exc = -4.864658055932 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 3.408e-03 +rank = 0, Calculating/Estimating energy took 0.766 ms, Etot = -18.091893627, dEtot = 1.633e-05, dEband = 3.408e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0069307662106, which took 0.119 ms + +iter_count = 36, r_2norm = 1.088e-06, tol*||rhs|| = 1.917e-06 + +Anderson update took 9.555 ms, out of which F'*F took 3.033 ms; b-Ax took 19.859 ms, out of which Lap took 18.344 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.191 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781437, int_b + int_rho = 2.487e-14, checking this took 0.096 ms +2-norm of RHS = 74.1004125959600, which took 0.185 ms + +iter_count = 48, r_2norm = 5.859e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 12.652 ms, out of which F'*F took 4.078 ms; b-Ax took 26.832 ms, out of which Lap took 24.772 ms +Solving Poisson took 50.577 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 208.830 ms, scf error = 2.023e-03 +------------- +SCF iter 16 +------------- + + Chebfilt 19, in Chebyshev filtering, lambda_cutoff = 0.123580, lowerbound = -0.842641, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.341 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.913 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.923 ms +rank = 0, finding HY took 4.739 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.055 ms +Rank 0, Project_Hamiltonian used 6.750 ms +Total time for projection: 6.753 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.049 ms + first calculated eigval = -0.842636524021924 + last calculated eigval = 0.024788901855697 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84263652402192 +lambda[ 2] = -0.43841400219058 +lambda[ 3] = -0.32288820586490 +lambda[ 4] = -0.30940820052981 +lambda[ 5] = -0.13441307466988 +lambda[ 6] = -0.00995040633540 +lambda[ 7] = 0.01573841864786 +lambda[ 8] = 0.01947270194124 +lambda[ 9] = 0.02478890185570 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.052 ms +rank = 0, subspace rotation using ScaLAPACK took 0.965 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.979 ms + +Total time for subspace rotation: 0.980 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.293127141914 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.473 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 105.748 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.092 ms +Etot = -18.091936783834 +Eband = -3.826693842880 +E1 = 7.522561866514 +E2 = -3.922808899423 +E3 = -5.618743110854 +Exc = -4.864303143257 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.106e-05 +rank = 0, Calculating/Estimating energy took 0.889 ms, Etot = -18.091936784, dEtot = 1.439e-05, dEband = 1.106e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0083700434576, which took 0.124 ms + +iter_count = 36, r_2norm = 9.679e-07, tol*||rhs|| = 2.316e-06 + +Anderson update took 9.541 ms, out of which F'*F took 3.139 ms; b-Ax took 20.571 ms, out of which Lap took 19.015 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.709 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781434, int_b + int_rho = -1.155e-14, checking this took 0.162 ms +2-norm of RHS = 74.1027919739378, which took 0.214 ms + +iter_count = 24, r_2norm = 5.546e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 6.651 ms, out of which F'*F took 2.140 ms; b-Ax took 13.758 ms, out of which Lap took 12.693 ms +Solving Poisson took 27.717 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.145 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.204 ms + +This SCF took 186.289 ms, scf error = 2.393e-03 +------------- +SCF iter 17 +------------- + + Chebfilt 20, in Chebyshev filtering, lambda_cutoff = 0.124789, lowerbound = -0.842637, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 104.391 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 1.050 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.065 ms +rank = 0, finding HY took 4.904 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.208 ms +Rank 0, Project_Hamiltonian used 7.229 ms +Total time for projection: 7.231 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.039 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.060 ms + first calculated eigval = -0.842874694858094 + last calculated eigval = 0.023981554463966 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84287469485809 +lambda[ 2] = -0.43862293698695 +lambda[ 3] = -0.32310950804464 +lambda[ 4] = -0.30966333885844 +lambda[ 5] = -0.13465923972238 +lambda[ 6] = -0.01050522106976 +lambda[ 7] = 0.01455689356829 +lambda[ 8] = 0.01864112250278 +lambda[ 9] = 0.02398155446397 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.064 ms +rank = 0, subspace rotation using ScaLAPACK took 1.014 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.035 ms + +Total time for subspace rotation: 1.036 ms +collect_all_lambda took: 0.005 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.293382280219 calculate fermi energy took 0.015 ms +rank = 0, --- Calculate rho: sum over local bands took 0.504 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.048 ms +rank = 0, Calculating density and magnetization took 113.381 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.140 ms +rank = 0, Transfering density and magnetization took 0.155 ms +Etot = -18.091940915556 +Eband = -3.828540935143 +E1 = 7.523775597406 +E2 = -3.923539422293 +E3 = -5.618266739787 +Exc = -4.863928065411 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 6.157e-04 +rank = 0, Calculating/Estimating energy took 0.812 ms, Etot = -18.091940916, dEtot = 1.377e-06, dEband = 6.157e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0067334953805, which took 0.161 ms + +iter_count = 36, r_2norm = 8.958e-07, tol*||rhs|| = 1.863e-06 + +Anderson update took 11.062 ms, out of which F'*F took 3.333 ms; b-Ax took 22.092 ms, out of which Lap took 20.374 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 46.061 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781413, int_b + int_rho = -2.176e-13, checking this took 0.139 ms +2-norm of RHS = 74.0992281454107, which took 0.192 ms + +iter_count = 42, r_2norm = 6.714e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 10.961 ms, out of which F'*F took 3.566 ms; b-Ax took 23.365 ms, out of which Lap took 21.602 ms +Solving Poisson took 44.428 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.096 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.123 ms + +This SCF took 214.253 ms, scf error = 2.634e-03 +------------- +SCF iter 18 +------------- + + Chebfilt 21, in Chebyshev filtering, lambda_cutoff = 0.123982, lowerbound = -0.842875, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.709 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.900 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.913 ms +rank = 0, finding HY took 4.800 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.069 ms +Rank 0, Project_Hamiltonian used 6.819 ms +Total time for projection: 6.821 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.017 ms +rank = 0, Solve_Generalized_EigenProblem used 0.068 ms + first calculated eigval = -0.842331897800665 + last calculated eigval = 0.025249053892159 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84233189780067 +lambda[ 2] = -0.43812304205994 +lambda[ 3] = -0.32259115639704 +lambda[ 4] = -0.30907194798080 +lambda[ 5] = -0.13412962092035 +lambda[ 6] = -0.00924825655289 +lambda[ 7] = 0.01642280120815 +lambda[ 8] = 0.02034387415632 +lambda[ 9] = 0.02524905389216 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.071 ms +rank = 0, subspace rotation using ScaLAPACK took 0.888 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.903 ms + +Total time for subspace rotation: 0.904 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.292790889389 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.467 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 106.128 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.132 ms +rank = 0, Transfering density and magnetization took 0.139 ms +Etot = -18.091937447601 +Eband = -3.824236066166 +E1 = 7.521137165238 +E2 = -3.921683447119 +E3 = -5.619148517496 +Exc = -4.864616836799 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.435e-03 +rank = 0, Calculating/Estimating energy took 0.825 ms, Etot = -18.091937448, dEtot = 1.156e-06, dEband = 1.435e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0053639174715, which took 0.127 ms + +iter_count = 36, r_2norm = 8.135e-07, tol*||rhs|| = 1.484e-06 + +Anderson update took 9.233 ms, out of which F'*F took 3.057 ms; b-Ax took 19.881 ms, out of which Lap took 18.385 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.824 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781427, int_b + int_rho = -7.550e-14, checking this took 0.125 ms +2-norm of RHS = 74.0969035537759, which took 0.130 ms + +iter_count = 36, r_2norm = 7.380e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 9.632 ms, out of which F'*F took 3.092 ms; b-Ax took 20.396 ms, out of which Lap took 18.844 ms +Solving Poisson took 39.154 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.094 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.126 ms + +This SCF took 196.408 ms, scf error = 2.112e-03 +------------- +SCF iter 19 +------------- + + Chebfilt 22, in Chebyshev filtering, lambda_cutoff = 0.125249, lowerbound = -0.842332, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.589 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.969 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.979 ms +rank = 0, finding HY took 4.741 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.031 ms +Rank 0, Project_Hamiltonian used 6.788 ms +Total time for projection: 6.790 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.053 ms + first calculated eigval = -0.841947714576287 + last calculated eigval = 0.025617325136530 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84194771457629 +lambda[ 2] = -0.43777224398472 +lambda[ 3] = -0.32222488148129 +lambda[ 4] = -0.30865910281688 +lambda[ 5] = -0.13380630896016 +lambda[ 6] = -0.00868074041214 +lambda[ 7] = 0.01697268318446 +lambda[ 8] = 0.02120872773263 +lambda[ 9] = 0.02561732513653 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.913 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.931 ms + +Total time for subspace rotation: 0.933 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.292378044259 calculate fermi energy took 0.081 ms +rank = 0, --- Calculate rho: sum over local bands took 0.412 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.084 ms +rank = 0, Calculating density and magnetization took 107.038 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.091 ms +Etot = -18.091945843347 +Eband = -3.821207863438 +E1 = 7.519305107010 +E2 = -3.920364475466 +E3 = -5.619675310566 +Exc = -4.865029198462 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.009e-03 +rank = 0, Calculating/Estimating energy took 0.855 ms, Etot = -18.091945843, dEtot = 2.799e-06, dEband = 1.009e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0051838588705, which took 0.125 ms + +iter_count = 36, r_2norm = 6.531e-07, tol*||rhs|| = 1.434e-06 + +Anderson update took 9.283 ms, out of which F'*F took 3.089 ms; b-Ax took 19.908 ms, out of which Lap took 18.413 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.596 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781436, int_b + int_rho = 1.243e-14, checking this took 0.092 ms +2-norm of RHS = 74.0947037521627, which took 0.123 ms + +iter_count = 42, r_2norm = 5.364e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 11.169 ms, out of which F'*F took 3.780 ms; b-Ax took 24.260 ms, out of which Lap took 22.452 ms +Solving Poisson took 45.534 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.123 ms + +This SCF took 203.501 ms, scf error = 1.768e-03 +------------- +SCF iter 20 +------------- + + Chebfilt 23, in Chebyshev filtering, lambda_cutoff = 0.125617, lowerbound = -0.841948, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.064 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.871 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.881 ms +rank = 0, finding HY took 4.806 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.142 ms +Rank 0, Project_Hamiltonian used 6.869 ms +Total time for projection: 6.871 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.069 ms + first calculated eigval = -0.841522900253139 + last calculated eigval = 0.025296870521376 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84152290025314 +lambda[ 2] = -0.43738802346540 +lambda[ 3] = -0.32183062939479 +lambda[ 4] = -0.30824132863263 +lambda[ 5] = -0.13361258364659 +lambda[ 6] = -0.00797511345425 +lambda[ 7] = 0.01602540097385 +lambda[ 8] = 0.02123242029746 +lambda[ 9] = 0.02529687052138 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.082 ms +rank = 0, subspace rotation using ScaLAPACK took 0.938 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.953 ms + +Total time for subspace rotation: 0.954 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.291960270086 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.397 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.003 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.083 ms +rank = 0, Calculating density and magnetization took 106.539 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.113 ms +rank = 0, Transfering density and magnetization took 0.121 ms +Etot = -18.091974739243 +Eband = -3.817965741241 +E1 = 7.517402670503 +E2 = -3.918910091313 +E3 = -5.620079634197 +Exc = -4.865347719526 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.081e-03 +rank = 0, Calculating/Estimating energy took 0.751 ms, Etot = -18.091974739, dEtot = 9.632e-06, dEband = 1.081e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0040261158272, which took 0.119 ms + +iter_count = 36, r_2norm = 5.311e-07, tol*||rhs|| = 1.114e-06 + +Anderson update took 9.530 ms, out of which F'*F took 3.073 ms; b-Ax took 20.050 ms, out of which Lap took 18.549 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.093 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781441, int_b + int_rho = 5.773e-14, checking this took 0.096 ms +2-norm of RHS = 74.1006253738505, which took 0.129 ms + +iter_count = 36, r_2norm = 7.010e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 9.347 ms, out of which F'*F took 3.059 ms; b-Ax took 19.903 ms, out of which Lap took 18.378 ms +Solving Poisson took 38.154 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.130 ms + +This SCF took 196.154 ms, scf error = 1.536e-03 +------------- +SCF iter 21 +------------- + + Chebfilt 24, in Chebyshev filtering, lambda_cutoff = 0.125297, lowerbound = -0.841523, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.746 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.997 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.012 ms +rank = 0, finding HY took 5.961 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.400 ms +Rank 0, Project_Hamiltonian used 8.435 ms +Total time for projection: 8.440 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.038 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.016 ms +rank = 0, Solve_Generalized_EigenProblem used 0.069 ms + first calculated eigval = -0.841933941354737 + last calculated eigval = 0.025567478800721 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84193394135474 +lambda[ 2] = -0.43773065101611 +lambda[ 3] = -0.32221345013598 +lambda[ 4] = -0.30871014221718 +lambda[ 5] = -0.13385861572879 +lambda[ 6] = -0.00697197692262 +lambda[ 7] = 0.01614641302788 +lambda[ 8] = 0.02175501427645 +lambda[ 9] = 0.02556747880072 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.073 ms +rank = 0, subspace rotation using ScaLAPACK took 1.106 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.132 ms + +Total time for subspace rotation: 1.133 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.292429083626 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.588 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.046 ms +rank = 0, Calculating density and magnetization took 108.138 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.096 ms +rank = 0, Transfering density and magnetization took 0.112 ms +Etot = -18.091973614232 +Eband = -3.821176347164 +E1 = 7.519706740201 +E2 = -3.920008109809 +E3 = -5.619218009735 +Exc = -4.864676452324 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.070e-03 +rank = 0, Calculating/Estimating energy took 0.967 ms, Etot = -18.091973614, dEtot = 3.750e-07, dEband = 1.070e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0059773711845, which took 0.280 ms + +iter_count = 36, r_2norm = 6.243e-07, tol*||rhs|| = 1.654e-06 + +Anderson update took 13.081 ms, out of which F'*F took 4.429 ms; b-Ax took 30.976 ms, out of which Lap took 28.882 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 62.781 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781442, int_b + int_rho = 6.573e-14, checking this took 0.097 ms +2-norm of RHS = 74.0920003359261, which took 0.129 ms + +iter_count = 36, r_2norm = 6.022e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 9.428 ms, out of which F'*F took 3.058 ms; b-Ax took 20.023 ms, out of which Lap took 18.508 ms +Solving Poisson took 40.046 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.098 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.140 ms + +This SCF took 221.925 ms, scf error = 2.154e-03 +------------- +SCF iter 22 +------------- + + Chebfilt 25, in Chebyshev filtering, lambda_cutoff = 0.125567, lowerbound = -0.841934, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.550 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.938 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.950 ms +rank = 0, finding HY took 4.846 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.123 ms +Rank 0, Project_Hamiltonian used 6.954 ms +Total time for projection: 6.956 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.053 ms + first calculated eigval = -0.841221477626832 + last calculated eigval = 0.025139983371175 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84122147762683 +lambda[ 2] = -0.43710989083990 +lambda[ 3] = -0.32153669438084 +lambda[ 4] = -0.30788616100005 +lambda[ 5] = -0.13334416336553 +lambda[ 6] = -0.00764711499255 +lambda[ 7] = 0.01633398797658 +lambda[ 8] = 0.02145084784910 +lambda[ 9] = 0.02513998337118 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.862 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.924 ms + +Total time for subspace rotation: 0.925 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.291605102490 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.420 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 107.201 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.083 ms +rank = 0, Transfering density and magnetization took 0.090 ms +Etot = -18.091970068287 +Eband = -3.815508425470 +E1 = 7.515805833806 +E2 = -3.917931758667 +E3 = -5.620621397211 +Exc = -4.865766958012 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.889e-03 +rank = 0, Calculating/Estimating energy took 0.908 ms, Etot = -18.091970068, dEtot = 1.182e-06, dEband = 1.889e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0024573762019, which took 0.123 ms + +iter_count = 36, r_2norm = 5.529e-07, tol*||rhs|| = 6.798e-07 + +Anderson update took 9.297 ms, out of which F'*F took 3.030 ms; b-Ax took 19.904 ms, out of which Lap took 18.411 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.969 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781448, int_b + int_rho = 1.297e-13, checking this took 0.096 ms +2-norm of RHS = 74.0872829940813, which took 0.156 ms + +iter_count = 30, r_2norm = 6.971e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 7.814 ms, out of which F'*F took 2.549 ms; b-Ax took 16.637 ms, out of which Lap took 15.342 ms +Solving Poisson took 32.139 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 190.556 ms, scf error = 1.092e-03 +------------- +SCF iter 23 +------------- + + Chebfilt 26, in Chebyshev filtering, lambda_cutoff = 0.125140, lowerbound = -0.841221, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.632 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.881 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.893 ms +rank = 0, finding HY took 4.742 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.108 ms +Rank 0, Project_Hamiltonian used 6.778 ms +Total time for projection: 6.780 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.051 ms + first calculated eigval = -0.840891328264747 + last calculated eigval = 0.024918723682998 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84089132826475 +lambda[ 2] = -0.43682778532048 +lambda[ 3] = -0.32122581048234 +lambda[ 4] = -0.30748622354614 +lambda[ 5] = -0.13326253161794 +lambda[ 6] = -0.00747304708069 +lambda[ 7] = 0.01565701124247 +lambda[ 8] = 0.02079302291500 +lambda[ 9] = 0.02491872368300 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.061 ms +rank = 0, subspace rotation using ScaLAPACK took 0.895 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.911 ms + +Total time for subspace rotation: 0.912 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.291205165094 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.452 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 106.960 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.104 ms +rank = 0, Transfering density and magnetization took 0.109 ms +Etot = -18.091974166364 +Eband = -3.812862273031 +E1 = 7.513923603822 +E2 = -3.917021140863 +E3 = -5.621255852260 +Exc = -4.866258815790 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 8.821e-04 +rank = 0, Calculating/Estimating energy took 0.764 ms, Etot = -18.091974166, dEtot = 1.366e-06, dEband = 8.821e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0033862128812, which took 0.119 ms + +iter_count = 36, r_2norm = 3.864e-07, tol*||rhs|| = 9.368e-07 + +Anderson update took 9.483 ms, out of which F'*F took 3.048 ms; b-Ax took 20.089 ms, out of which Lap took 18.568 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.279 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781430, int_b + int_rho = -4.707e-14, checking this took 0.096 ms +2-norm of RHS = 74.0867054694848, which took 0.128 ms + +iter_count = 30, r_2norm = 6.120e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 7.883 ms, out of which F'*F took 2.591 ms; b-Ax took 16.652 ms, out of which Lap took 15.378 ms +Solving Poisson took 32.517 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 191.032 ms, scf error = 4.574e-04 +The last 9 occupations of kpoints #1 are (Nelectron = 8): +lambda[ 1] = -0.84089132826475, occ[ 1] = 2.00000000000000 +lambda[ 2] = -0.43682778532048, occ[ 2] = 2.00000000000000 +lambda[ 3] = -0.32122581048234, occ[ 3] = 1.99999999999996 +lambda[ 4] = -0.30748622354614, occ[ 4] = 1.99999992781438 +lambda[ 5] = -0.13326253161794, occ[ 5] = 0.00000000000000 +lambda[ 6] = -0.00747304708069, occ[ 6] = 0.00000000000000 +lambda[ 7] = 0.01565701124247, occ[ 7] = 0.00000000000000 +lambda[ 8] = 0.02079302291500, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.02491872368300, occ[ 9] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 8 (90%) = 0.000000000000000. +Occupation of state 9 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.022 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 2.218 ms +Start Calculating nonlocal forces +force_nloc = + 0.00000000361001 -0.09100798792025 -0.12832392244255 + 0.00000000850804 -0.03482503809612 0.00842163276651 + -0.00000476007667 0.89248312049625 0.43168114615306 +force_loc = + -0.00000024837293 0.07178322560920 0.14788977615918 + -0.00000003623333 -0.00216276647774 -0.02909047529434 + 0.00000673622847 -0.79952972866155 -0.29810406400894 +Time for calculating nonlocal force components: 4.561 ms +forces_xc: + 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000016537878 -0.12899800070555 0.03361123929291 +Time for calculating XC forces components: 1.707 ms + Cartesian force = + -0.00000086777704 0.01152762960754 -0.03579592382532 + -0.00000065073942 -0.00623541265527 -0.07603062006977 + 0.00000151851646 -0.00529221695226 0.11182654389509 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.019 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 1.241696437807806 -0.000000310925960 -0.000000229025421 + -0.000000310925960 1.085023276768992 0.014000320146649 + -0.000000229025421 0.014000320146649 1.217059745114099 + +XC contribution to stress (GPa): + 3.078257034459551 -0.000000075437435 -0.000000245271949 + -0.000000075437435 2.930597544275670 -0.001423613509502 + -0.000000245271949 -0.001423613509502 3.040644894765395 +Time for calculating exchange-correlation stress components: 2.711 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.019 ms, time for Allreduce/Reduce: 0.001 ms + +Electrostatics contribution to stress (GPa): + 8.972257939429470 -0.000012738815095 -0.000004302733073 + -0.000012738815095 5.805573068038174 -0.383665621004277 + -0.000004302733073 -0.383665621004277 7.958021326409356 +Time for calculating local stress components: 4.129 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + 14.690804109660904 -0.000005793944265 -0.000004119977949 + -0.000005793944265 6.668155945468258 0.054822107629337 + -0.000004119977949 0.054822107629337 12.674358202641809 + +Kinetic contribution to stress (GPa): + -21.613199352576224 0.000011425613089 0.000008111263707 + 0.000011425613089 -14.017016159064614 0.407620463584486 + 0.000008111263707 0.407620463584486 -19.612315174462154 +Time for calculating nonlocal+kinetic stress components: 15.319 ms + +Electronic contribution to stress (GPa): + 5.128119730973703 -0.000007182583705 -0.000000556719264 + -0.000007182583705 1.387310398717489 0.077353336700044 + -0.000000556719264 0.077353336700044 4.060709249354407 +@Driver mode: single point #0, Total energy: -18.091974 +@Driver mode: total energy in eV unit: -492.307697 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): 0.000174 -0.000000 -0.000000 0.000047 0.000003 0.000138 +Virial matrix is (Ha): -2.404952 0.000003 0.000000 + 0.000003 -0.650612 -0.036277 + 0.000000 -0.036277 -1.904365 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS Gxþ¿à$Öÿÿ +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 3 +cell: 22.676714 0.000000 0.000000 + 0.000000 25.561339 0.000000 + 0.000000 0.000000 23.803574 +inverse cell 0.044098 0.000000 0.000000 + 0.000000 0.039122 0.000000 + 0.000000 0.000000 0.042010 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.273654, Rbmax_y = 15.216600, Rbmax_z = 15.289683 +rlen_ex = 70602, nxp = 41, nyp = 42, nzp = 41 +time spent on qsort: 0.115 ms. +time spent on vectorized spline interp: 0.212 ms. +Z = 1,rb_x = 8.161827,rb_y = 8.133300,rb_z = 8.169842,error = 1.232E-13,Bint = -1.0000000000001 +Z = 1,rb_x = 4.605914,rb_y = 4.591650,rb_z = 4.609921,error = 6.233E-08,Bint = -1.0000000623271 +Z = 1,rb_x = 2.827957,rb_y = 2.820825,rb_z = 2.829960,error = 2.276E-04,Bint = -0.9997724472410 +Z = 1,rb_x = 3.716935,rb_y = 3.706237,rb_z = 3.719941,error = 4.106E-07,Bint = -0.9999995893620 +Z = 1,rb_x = 3.272446,rb_y = 3.263531,rb_z = 3.274950,error = 3.092E-05,Bint = -1.0000309192653 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 8, Ncube_y = 8, Ncube_z = 8 +ityp = 0, converged in 5 iters, err_cur = 4.11E-07, TOL = 1.00E-06, rb = {3.716935, 3.706237, 3.719941}, after proj to grid rb = {4.218923, 4.173280, 4.231747} +time for finding rb using bisection: 0.386 ms. +time spent on vectorized spline interp: 0.204 ms. +Z = 6,rb_x = 8.371827,rb_y = 8.343300,rb_z = 8.379842,error = 1.388E-08,Bint = -5.9999999861221 +Z = 6,rb_x = 4.920914,rb_y = 4.906650,rb_z = 4.924921,error = 2.392E-05,Bint = -6.0000239181050 +Z = 6,rb_x = 6.646370,rb_y = 6.624975,rb_z = 6.652381,error = 2.791E-06,Bint = -6.0000027911736 +Z = 6,rb_x = 7.509099,rb_y = 7.484137,rb_z = 7.516111,error = 5.759E-08,Bint = -6.0000000575901 +Z = 6,rb_x = 7.077735,rb_y = 7.054556,rb_z = 7.084246,error = 2.707E-07,Bint = -5.9999997292851 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 1, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.077735, 7.054556, 7.084246}, after proj to grid rb = {7.383116, 7.303240, 7.405556} +time for finding rb using bisection: 0.311 ms. +SocketSCFCOUNT is 2 +Start ground-state calculation. + +Computing nearest neighbor distance (1.748 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.527365 Bohr, dy 0.521660 Bohr, dz 0.528968 Bohr) in SCF#2 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -7.9999999229946, sum_int_rho = 7.8060391086934 +PosCharge = 7.999999922995, NegCharge = -7.806039108693, scal_fac = 1.024847532993 +After scaling, int_rho = 7.9999999229946, PosCharge + NegCharge - NetCharge = 4.707e-14 +--Calculate Vref took 0.147 ms +--Calculate rho_guess took 0.577 ms + + integral of b = -7.9999999229946, + int{b} + Nelectron + NetCharge = 7.701e-08, + Esc = -26.5120278779464, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 2.851 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.009 ms + +Finding nonlocal influencing atoms in psi-domain took 0.044 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.005 ms + +Calculating nonlocal projectors in psi-domain took 0.033 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.057 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.003 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.017 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299469, int_b + int_rho = 4.707e-14, checking this took 0.296 ms +2-norm of RHS = 76.8939661341301, which took 0.194 ms + +iter_count = 126, r_2norm = 6.986e-04, tol*||rhs|| = 7.689e-04 + +Anderson update took 35.729 ms, out of which F'*F took 11.598 ms; b-Ax took 74.505 ms, out of which Lap took 68.968 ms +Solving Poisson took 137.266 ms +rank = 0, XC calculation took 7.685 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.099 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.219 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 1.038 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.745 ms + Lanczos iter 27, eigmin = -0.926118656, eigmax = 38.216090714, err_eigmin = 3.877e-05, err_eigmax = 9.113e-03, taking 23.418 ms. +rank = 0, Lanczos took 23.429 ms, eigmin = -0.926118655978, eigmax = 38.598251620665 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.124919, lowerbound = -1.026119, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.669 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.897 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.908 ms +rank = 0, finding HY took 4.730 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.084 ms +Rank 0, Project_Hamiltonian used 6.760 ms +Total time for projection: 6.762 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.062 ms + first calculated eigval = -0.926173802924001 + last calculated eigval = 0.025413473448631 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.92617380292400 +lambda[ 2] = -0.44980703815167 +lambda[ 3] = -0.34235059401887 +lambda[ 4] = -0.26087878776557 +lambda[ 5] = -0.14332620708905 +lambda[ 6] = -0.00812964372825 +lambda[ 7] = 0.01412662654231 +lambda[ 8] = 0.02101557073257 +lambda[ 9] = 0.02541347344863 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.065 ms +rank = 0, subspace rotation using ScaLAPACK took 0.934 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.978 ms + +Total time for subspace rotation: 0.979 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.244659135094 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.491 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.075 ms +rank = 0, Calculating density and magnetization took 130.619 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.088 ms +rank = 0, Transfering density and magnetization took 0.094 ms +Etot = -18.121004269532 +Eband = -3.958420425631 +E1 = 7.733724050848 +E2 = -3.890571209976 +E3 = -5.620709183294 +Exc = -4.895560408750 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 4.852e-02 +rank = 0, Calculating/Estimating energy took 0.776 ms, Etot = -18.121004270, dEtot = 9.677e-03, dEband = 4.852e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 12.8818685896703, which took 0.128 ms + +iter_count = 30, r_2norm = 9.070e-04, tol*||rhs|| = 3.564e-03 + +Anderson update took 7.999 ms, out of which F'*F took 2.624 ms; b-Ax took 17.198 ms, out of which Lap took 15.896 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 33.735 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299468, int_b + int_rho = 2.931e-14, checking this took 0.160 ms +2-norm of RHS = 77.6645480659527, which took 0.226 ms + +iter_count = 120, r_2norm = 5.575e-04, tol*||rhs|| = 7.766e-04 + +Anderson update took 31.068 ms, out of which F'*F took 10.285 ms; b-Ax took 67.353 ms, out of which Lap took 62.302 ms +Solving Poisson took 122.235 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 295.792 ms, scf error = 2.197e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.125413, lowerbound = -0.926174, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.058 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.854 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.866 ms +rank = 0, finding HY took 4.853 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.047 ms +Rank 0, Project_Hamiltonian used 6.800 ms +Total time for projection: 6.802 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.071 ms + first calculated eigval = -0.906576680367444 + last calculated eigval = 0.024266802762542 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.90657668036744 +lambda[ 2] = -0.46998634931973 +lambda[ 3] = -0.38514572017508 +lambda[ 4] = -0.33139090705612 +lambda[ 5] = -0.17070716647765 +lambda[ 6] = -0.00739550122583 +lambda[ 7] = 0.01924982931958 +lambda[ 8] = 0.02318742368833 +lambda[ 9] = 0.02426680276254 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.101 ms +rank = 0, subspace rotation using ScaLAPACK took 0.858 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.872 ms + +Total time for subspace rotation: 0.873 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.315171254385 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.467 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.003 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.464 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.109 ms +rank = 0, Transfering density and magnetization took 0.124 ms +Etot = -18.043551058003 +Eband = -4.186199288318 +E1 = 7.921711509698 +E2 = -4.009487564436 +E3 = -5.528723444359 +Exc = -4.805246408910 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 7.593e-02 +rank = 0, Calculating/Estimating energy took 0.878 ms, Etot = -18.043551058, dEtot = 2.582e-02, dEband = 7.593e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 7.4838884595738, which took 0.119 ms + +iter_count = 30, r_2norm = 1.241e-03, tol*||rhs|| = 2.070e-03 + +Anderson update took 7.816 ms, out of which F'*F took 2.598 ms; b-Ax took 16.778 ms, out of which Lap took 15.531 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 33.780 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299456, int_b + int_rho = -8.882e-14, checking this took 0.097 ms +2-norm of RHS = 75.9671933162337, which took 0.129 ms + +iter_count = 102, r_2norm = 5.836e-04, tol*||rhs|| = 7.597e-04 + +Anderson update took 26.200 ms, out of which F'*F took 8.642 ms; b-Ax took 56.584 ms, out of which Lap took 52.290 ms +Solving Poisson took 102.900 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.094 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 252.359 ms, scf error = 1.350e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.124267, lowerbound = -0.906577, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.602 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.872 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.882 ms +rank = 0, finding HY took 4.728 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.136 ms +Rank 0, Project_Hamiltonian used 6.789 ms +Total time for projection: 6.791 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.071 ms + first calculated eigval = -0.866222814371071 + last calculated eigval = 0.020412088791374 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86622281437107 +lambda[ 2] = -0.43559780462324 +lambda[ 3] = -0.31838857147601 +lambda[ 4] = -0.28540448555409 +lambda[ 5] = -0.15068352149107 +lambda[ 6] = -0.01052820301682 +lambda[ 7] = 0.01531854350547 +lambda[ 8] = 0.01845333418864 +lambda[ 9] = 0.02041208879137 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.084 ms +rank = 0, subspace rotation using ScaLAPACK took 0.979 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.996 ms + +Total time for subspace rotation: 0.998 ms +collect_all_lambda took: 0.005 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.269184832886 calculate fermi energy took 0.022 ms +rank = 0, --- Calculate rho: sum over local bands took 0.423 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 108.035 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.126 ms +rank = 0, Transfering density and magnetization took 0.134 ms +Etot = -18.031840813489 +Eband = -3.811227330071 +E1 = 7.607477169513 +E2 = -3.943994787667 +E3 = -5.625015069978 +Exc = -4.885072631307 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.250e-01 +rank = 0, Calculating/Estimating energy took 0.723 ms, Etot = -18.031840813, dEtot = 3.903e-03, dEband = 1.250e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 3.0253682406761, which took 0.122 ms + +iter_count = 30, r_2norm = 5.658e-04, tol*||rhs|| = 8.370e-04 + +Anderson update took 7.963 ms, out of which F'*F took 2.554 ms; b-Ax took 16.733 ms, out of which Lap took 15.412 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 34.373 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299457, int_b + int_rho = -7.461e-14, checking this took 0.127 ms +2-norm of RHS = 76.8083093739694, which took 0.158 ms + +iter_count = 90, r_2norm = 6.585e-04, tol*||rhs|| = 7.681e-04 + +Anderson update took 22.997 ms, out of which F'*F took 7.618 ms; b-Ax took 49.788 ms, out of which Lap took 46.010 ms +Solving Poisson took 90.483 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 241.759 ms, scf error = 7.992e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.120412, lowerbound = -0.866223, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.130 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.993 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.003 ms +rank = 0, finding HY took 4.769 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.103 ms +Rank 0, Project_Hamiltonian used 6.914 ms +Total time for projection: 6.917 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.073 ms + first calculated eigval = -0.888289059149866 + last calculated eigval = 0.020597699751913 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.88828905914987 +lambda[ 2] = -0.45751959534978 +lambda[ 3] = -0.35763047851842 +lambda[ 4] = -0.30899378547743 +lambda[ 5] = -0.16163251071666 +lambda[ 6] = -0.01119505404301 +lambda[ 7] = 0.01467448748641 +lambda[ 8] = 0.01791164706084 +lambda[ 9] = 0.02059769975191 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.912 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.928 ms + +Total time for subspace rotation: 0.929 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.292774132808 calculate fermi energy took 0.015 ms +rank = 0, --- Calculate rho: sum over local bands took 0.498 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 106.766 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.090 ms +rank = 0, Transfering density and magnetization took 0.102 ms +Etot = -18.028646193092 +Eband = -4.024865813197 +E1 = 7.782490496012 +E2 = -3.996035659139 +E3 = -5.569862172977 +Exc = -4.840140828754 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 7.121e-02 +rank = 0, Calculating/Estimating energy took 0.761 ms, Etot = -18.028646193, dEtot = 1.065e-03, dEband = 7.121e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4236814550650, which took 0.119 ms + +iter_count = 36, r_2norm = 6.686e-05, tol*||rhs|| = 1.172e-04 + +Anderson update took 9.437 ms, out of which F'*F took 3.101 ms; b-Ax took 20.274 ms, out of which Lap took 18.740 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.110 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299468, int_b + int_rho = 3.642e-14, checking this took 0.097 ms +2-norm of RHS = 76.6359965935622, which took 0.129 ms + +iter_count = 90, r_2norm = 7.249e-04, tol*||rhs|| = 7.664e-04 + +Anderson update took 23.155 ms, out of which F'*F took 7.606 ms; b-Ax took 49.921 ms, out of which Lap took 46.142 ms +Solving Poisson took 91.015 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.089 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 247.784 ms, scf error = 3.264e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.120598, lowerbound = -0.888289, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.073 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.911 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.923 ms +rank = 0, finding HY took 4.865 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.047 ms +Rank 0, Project_Hamiltonian used 6.873 ms +Total time for projection: 6.876 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.103 ms + first calculated eigval = -0.880877480220118 + last calculated eigval = 0.019784573600568 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.88087748022012 +lambda[ 2] = -0.45023031698715 +lambda[ 3] = -0.34559635630163 +lambda[ 4] = -0.30123986129729 +lambda[ 5] = -0.15890056664091 +lambda[ 6] = -0.01302996467966 +lambda[ 7] = 0.01270710170335 +lambda[ 8] = 0.01614768750849 +lambda[ 9] = 0.01978457360057 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.106 ms +rank = 0, subspace rotation using ScaLAPACK took 0.910 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.924 ms + +Total time for subspace rotation: 0.925 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.285020208621 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.441 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.557 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.124 ms +rank = 0, Transfering density and magnetization took 0.137 ms +Etot = -18.027467820698 +Eband = -3.955888006415 +E1 = 7.729905718872 +E2 = -3.977240810871 +E3 = -5.586806013518 +Exc = -4.853504478276 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.299e-02 +rank = 0, Calculating/Estimating energy took 0.857 ms, Etot = -18.027467821, dEtot = 3.928e-04, dEband = 2.299e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2418036941874, which took 0.127 ms + +iter_count = 36, r_2norm = 2.780e-05, tol*||rhs|| = 6.689e-05 + +Anderson update took 9.273 ms, out of which F'*F took 3.051 ms; b-Ax took 19.921 ms, out of which Lap took 18.388 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.194 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299464, int_b + int_rho = -1.776e-15, checking this took 0.115 ms +2-norm of RHS = 76.6478616490997, which took 0.159 ms + +iter_count = 84, r_2norm = 7.393e-04, tol*||rhs|| = 7.665e-04 + +Anderson update took 21.568 ms, out of which F'*F took 7.110 ms; b-Ax took 46.474 ms, out of which Lap took 42.981 ms +Solving Poisson took 84.645 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.095 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 240.415 ms, scf error = 5.406e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.119785, lowerbound = -0.880877, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.519 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.884 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.938 ms +rank = 0, finding HY took 4.918 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.081 ms +Rank 0, Project_Hamiltonian used 6.976 ms +Total time for projection: 6.978 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.051 ms + first calculated eigval = -0.878560475602914 + last calculated eigval = 0.019032791228936 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87856047560291 +lambda[ 2] = -0.44943437011998 +lambda[ 3] = -0.34413465411162 +lambda[ 4] = -0.30014077950080 +lambda[ 5] = -0.15801433899088 +lambda[ 6] = -0.01469927797946 +lambda[ 7] = 0.01120697737123 +lambda[ 8] = 0.01510242913120 +lambda[ 9] = 0.01903279122894 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.054 ms +rank = 0, subspace rotation using ScaLAPACK took 0.850 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.895 ms + +Total time for subspace rotation: 0.897 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.283921126831 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.425 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.032 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.080 ms +rank = 0, Transfering density and magnetization took 0.086 ms +Etot = -18.027624507870 +Eband = -3.944540535558 +E1 = 7.722800915422 +E2 = -3.972281535772 +E3 = -5.589473957799 +Exc = -4.855612502036 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.782e-03 +rank = 0, Calculating/Estimating energy took 1.031 ms, Etot = -18.027624508, dEtot = 5.223e-05, dEband = 3.782e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0908639156990, which took 0.126 ms + +iter_count = 36, r_2norm = 1.347e-05, tol*||rhs|| = 2.514e-05 + +Anderson update took 9.220 ms, out of which F'*F took 3.029 ms; b-Ax took 19.875 ms, out of which Lap took 18.397 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.034 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299460, int_b + int_rho = -4.707e-14, checking this took 0.181 ms +2-norm of RHS = 76.6719965620431, which took 0.128 ms + +iter_count = 84, r_2norm = 6.977e-04, tol*||rhs|| = 7.667e-04 + +Anderson update took 21.576 ms, out of which F'*F took 7.175 ms; b-Ax took 46.472 ms, out of which Lap took 42.962 ms +Solving Poisson took 84.670 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.119 ms + +This SCF took 239.836 ms, scf error = 3.435e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.119033, lowerbound = -0.878560, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.084 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.944 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.957 ms +rank = 0, finding HY took 4.921 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.145 ms +Rank 0, Project_Hamiltonian used 7.063 ms +Total time for projection: 7.066 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.056 ms + first calculated eigval = -0.876918086112872 + last calculated eigval = 0.018098391008198 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87691808611287 +lambda[ 2] = -0.44816631521193 +lambda[ 3] = -0.34311815426593 +lambda[ 4] = -0.29917638795599 +lambda[ 5] = -0.15695932440650 +lambda[ 6] = -0.01636781325885 +lambda[ 7] = 0.01003457396723 +lambda[ 8] = 0.01451666620457 +lambda[ 9] = 0.01809839100820 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.059 ms +rank = 0, subspace rotation using ScaLAPACK took 0.865 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.879 ms + +Total time for subspace rotation: 0.880 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.282956735280 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.446 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.119 ms +rank = 0, Calculating density and magnetization took 106.760 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.083 ms +rank = 0, Transfering density and magnetization took 0.084 ms +Etot = -18.027748051979 +Eband = -3.934757864055 +E1 = 7.718138243732 +E2 = -3.966500376911 +E3 = -5.591266159155 +Exc = -4.856867088454 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.261e-03 +rank = 0, Calculating/Estimating energy took 0.927 ms, Etot = -18.027748052, dEtot = 4.118e-05, dEband = 3.261e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0551560214736, which took 0.123 ms + +iter_count = 36, r_2norm = 7.438e-06, tol*||rhs|| = 1.526e-05 + +Anderson update took 9.479 ms, out of which F'*F took 3.057 ms; b-Ax took 20.111 ms, out of which Lap took 18.604 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.496 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299460, int_b + int_rho = -4.707e-14, checking this took 0.152 ms +2-norm of RHS = 76.6695602470853, which took 0.172 ms + +iter_count = 78, r_2norm = 7.107e-04, tol*||rhs|| = 7.667e-04 + +Anderson update took 20.333 ms, out of which F'*F took 6.631 ms; b-Ax took 43.325 ms, out of which Lap took 40.040 ms +Solving Poisson took 79.307 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.127 ms + +This SCF took 235.672 ms, scf error = 3.072e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.118098, lowerbound = -0.876918, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.461 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.872 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.881 ms +rank = 0, finding HY took 5.026 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.113 ms +Rank 0, Project_Hamiltonian used 7.058 ms +Total time for projection: 7.079 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.045 ms + first calculated eigval = -0.874531714218286 + last calculated eigval = 0.016863483184043 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87453171421829 +lambda[ 2] = -0.44619683667151 +lambda[ 3] = -0.34087371066447 +lambda[ 4] = -0.29727465609606 +lambda[ 5] = -0.15520712722752 +lambda[ 6] = -0.01760056028180 +lambda[ 7] = 0.00967486519243 +lambda[ 8] = 0.01496836371641 +lambda[ 9] = 0.01686348318404 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.048 ms +rank = 0, subspace rotation using ScaLAPACK took 0.820 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.832 ms + +Total time for subspace rotation: 0.832 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.281055003429 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.403 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.943 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.137 ms +rank = 0, Transfering density and magnetization took 0.146 ms +Etot = -18.027818811552 +Eband = -3.917753812409 +E1 = 7.708243845231 +E2 = -3.958593584404 +E3 = -5.594470959503 +Exc = -4.859345509012 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.668e-03 +rank = 0, Calculating/Estimating energy took 0.756 ms, Etot = -18.027818812, dEtot = 2.359e-05, dEband = 5.668e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0313523902616, which took 0.119 ms + +iter_count = 36, r_2norm = 4.611e-06, tol*||rhs|| = 8.673e-06 + +Anderson update took 9.819 ms, out of which F'*F took 3.073 ms; b-Ax took 20.183 ms, out of which Lap took 18.667 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.738 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299454, int_b + int_rho = -1.101e-13, checking this took 0.097 ms +2-norm of RHS = 76.6868948091534, which took 0.164 ms + +iter_count = 72, r_2norm = 7.474e-04, tol*||rhs|| = 7.669e-04 + +Anderson update took 19.324 ms, out of which F'*F took 6.301 ms; b-Ax took 40.928 ms, out of which Lap took 37.806 ms +Solving Poisson took 75.166 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.139 ms + +This SCF took 231.014 ms, scf error = 1.679e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.116863, lowerbound = -0.874532, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.575 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.853 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.861 ms +rank = 0, finding HY took 4.728 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.107 ms +Rank 0, Project_Hamiltonian used 6.730 ms +Total time for projection: 6.733 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.060 ms + first calculated eigval = -0.873475885496655 + last calculated eigval = 0.017607869100637 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87347588549666 +lambda[ 2] = -0.44518249270060 +lambda[ 3] = -0.34005321184454 +lambda[ 4] = -0.29634051149782 +lambda[ 5] = -0.15422756214561 +lambda[ 6] = -0.01751125012538 +lambda[ 7] = 0.01075343541311 +lambda[ 8] = 0.01461332547568 +lambda[ 9] = 0.01760786910064 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.865 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.880 ms + +Total time for subspace rotation: 0.881 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280120858822 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.490 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 106.907 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.119 ms +rank = 0, Transfering density and magnetization took 0.130 ms +Etot = -18.027839452653 +Eband = -3.910104180259 +E1 = 7.705331067969 +E2 = -3.953660710970 +E3 = -5.595214243008 +Exc = -4.859913415072 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.550e-03 +rank = 0, Calculating/Estimating energy took 0.722 ms, Etot = -18.027839453, dEtot = 6.880e-06, dEband = 2.550e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0203440014861, which took 0.150 ms + +iter_count = 36, r_2norm = 4.331e-06, tol*||rhs|| = 5.628e-06 + +Anderson update took 9.353 ms, out of which F'*F took 3.129 ms; b-Ax took 20.154 ms, out of which Lap took 18.615 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.252 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299453, int_b + int_rho = -1.181e-13, checking this took 0.126 ms +2-norm of RHS = 76.6956353972283, which took 0.119 ms + +iter_count = 54, r_2norm = 7.471e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 13.746 ms, out of which F'*F took 4.614 ms; b-Ax took 30.089 ms, out of which Lap took 27.815 ms +Solving Poisson took 54.726 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.147 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.188 ms + +This SCF took 210.816 ms, scf error = 2.235e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.117608, lowerbound = -0.873476, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.367 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.854 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.866 ms +rank = 0, finding HY took 4.847 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.190 ms +Rank 0, Project_Hamiltonian used 6.941 ms +Total time for projection: 6.944 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.055 ms + first calculated eigval = -0.873944166920601 + last calculated eigval = 0.018078236353816 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87394416692060 +lambda[ 2] = -0.44556928008674 +lambda[ 3] = -0.34067955025282 +lambda[ 4] = -0.29675335145722 +lambda[ 5] = -0.15447214352489 +lambda[ 6] = -0.01762562502655 +lambda[ 7] = 0.01102433738633 +lambda[ 8] = 0.01323465548458 +lambda[ 9] = 0.01807823635382 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.058 ms +rank = 0, subspace rotation using ScaLAPACK took 0.825 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.837 ms + +Total time for subspace rotation: 0.838 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280533698790 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.432 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.044 ms +rank = 0, Calculating density and magnetization took 106.784 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.115 ms +rank = 0, Transfering density and magnetization took 0.123 ms +Etot = -18.027849242815 +Eband = -3.913892674583 +E1 = 7.708382724299 +E2 = -3.954672044094 +E3 = -5.593955882670 +Exc = -4.858939340026 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.263e-03 +rank = 0, Calculating/Estimating energy took 0.705 ms, Etot = -18.027849243, dEtot = 3.263e-06, dEband = 1.263e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0228770978934, which took 0.119 ms + +iter_count = 36, r_2norm = 4.098e-06, tol*||rhs|| = 6.329e-06 + +Anderson update took 9.169 ms, out of which F'*F took 3.051 ms; b-Ax took 19.916 ms, out of which Lap took 18.422 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.997 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299461, int_b + int_rho = -3.197e-14, checking this took 0.150 ms +2-norm of RHS = 76.7004073249775, which took 0.129 ms + +iter_count = 42, r_2norm = 6.019e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 10.757 ms, out of which F'*F took 3.541 ms; b-Ax took 23.066 ms, out of which Lap took 21.328 ms +Solving Poisson took 42.791 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.086 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.119 ms + +This SCF took 198.529 ms, scf error = 3.400e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.118078, lowerbound = -0.873944, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.986 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.903 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.915 ms +rank = 0, finding HY took 4.804 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.053 ms +Rank 0, Project_Hamiltonian used 6.804 ms +Total time for projection: 6.806 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.047 ms + first calculated eigval = -0.874069731174722 + last calculated eigval = 0.017923590267920 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87406973117472 +lambda[ 2] = -0.44564682375809 +lambda[ 3] = -0.34084725701127 +lambda[ 4] = -0.29684580596506 +lambda[ 5] = -0.15444373869819 +lambda[ 6] = -0.01715639609400 +lambda[ 7] = 0.01128690563329 +lambda[ 8] = 0.01440125322181 +lambda[ 9] = 0.01792359026792 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.050 ms +rank = 0, subspace rotation using ScaLAPACK took 0.831 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.878 ms + +Total time for subspace rotation: 0.879 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280626153298 calculate fermi energy took 0.026 ms +rank = 0, --- Calculate rho: sum over local bands took 0.502 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.082 ms +rank = 0, Calculating density and magnetization took 106.427 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.096 ms +Etot = -18.027836675458 +Eband = -3.914819212960 +E1 = 7.709206166702 +E2 = -3.954816299674 +E3 = -5.593816027979 +Exc = -4.858828077585 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.088e-04 +rank = 0, Calculating/Estimating energy took 0.803 ms, Etot = -18.027836675, dEtot = 4.189e-06, dEband = 3.088e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0222574140578, which took 0.127 ms + +iter_count = 36, r_2norm = 3.998e-06, tol*||rhs|| = 6.157e-06 + +Anderson update took 9.351 ms, out of which F'*F took 3.024 ms; b-Ax took 19.762 ms, out of which Lap took 18.273 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.121 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299465, int_b + int_rho = 3.553e-15, checking this took 0.097 ms +2-norm of RHS = 76.6969282474946, which took 0.156 ms + +iter_count = 30, r_2norm = 7.391e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 8.186 ms, out of which F'*F took 2.721 ms; b-Ax took 17.423 ms, out of which Lap took 16.074 ms +Solving Poisson took 32.310 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.117 ms + +This SCF took 187.956 ms, scf error = 3.860e-03 +------------- +SCF iter 12 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.117924, lowerbound = -0.874070, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.079 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.977 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.094 ms +rank = 0, finding HY took 4.902 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.043 ms +Rank 0, Project_Hamiltonian used 7.089 ms +Total time for projection: 7.091 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.056 ms + first calculated eigval = -0.873864779376477 + last calculated eigval = 0.017263171532953 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87386477937648 +lambda[ 2] = -0.44548545391727 +lambda[ 3] = -0.34061630005073 +lambda[ 4] = -0.29667321574304 +lambda[ 5] = -0.15437401424074 +lambda[ 6] = -0.01786076901795 +lambda[ 7] = 0.01060319967181 +lambda[ 8] = 0.01307791344080 +lambda[ 9] = 0.01726317153295 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.059 ms +rank = 0, subspace rotation using ScaLAPACK took 0.900 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.915 ms + +Total time for subspace rotation: 0.916 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280453563073 calculate fermi energy took 0.019 ms +rank = 0, --- Calculate rho: sum over local bands took 0.441 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 107.751 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.131 ms +rank = 0, Transfering density and magnetization took 0.141 ms +Etot = -18.027843235820 +Eband = -3.913279475330 +E1 = 7.708091757318 +E2 = -3.954315788195 +E3 = -5.594103720390 +Exc = -4.859047147124 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.132e-04 +rank = 0, Calculating/Estimating energy took 0.780 ms, Etot = -18.027843236, dEtot = 2.187e-06, dEband = 5.132e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0252890629066, which took 0.125 ms + +iter_count = 36, r_2norm = 3.489e-06, tol*||rhs|| = 6.996e-06 + +Anderson update took 9.262 ms, out of which F'*F took 3.026 ms; b-Ax took 19.906 ms, out of which Lap took 18.394 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.933 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299463, int_b + int_rho = -1.599e-14, checking this took 0.121 ms +2-norm of RHS = 76.7036118340322, which took 0.159 ms + +iter_count = 60, r_2norm = 6.446e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 15.508 ms, out of which F'*F took 5.087 ms; b-Ax took 33.265 ms, out of which Lap took 30.700 ms +Solving Poisson took 61.060 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.127 ms + +This SCF took 217.827 ms, scf error = 3.513e-03 +------------- +SCF iter 13 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.117263, lowerbound = -0.873865, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.597 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.908 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.917 ms +rank = 0, finding HY took 4.731 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.051 ms +Rank 0, Project_Hamiltonian used 6.735 ms +Total time for projection: 6.737 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.122 ms + first calculated eigval = -0.873915511478559 + last calculated eigval = 0.017055743696974 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87391551147856 +lambda[ 2] = -0.44549189693061 +lambda[ 3] = -0.34076073981924 +lambda[ 4] = -0.29673351016304 +lambda[ 5] = -0.15441814855502 +lambda[ 6] = -0.01866815487433 +lambda[ 7] = 0.00969240850968 +lambda[ 8] = 0.01157583441902 +lambda[ 9] = 0.01705574369697 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.141 ms +rank = 0, subspace rotation using ScaLAPACK took 0.919 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.962 ms + +Total time for subspace rotation: 0.963 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280513857486 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.555 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.048 ms +rank = 0, Calculating density and magnetization took 106.144 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.090 ms +Etot = -18.027893865522 +Eband = -3.913803293933 +E1 = 7.708901227970 +E2 = -3.954048677049 +E3 = -5.593688414003 +Exc = -4.858701011343 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.746e-04 +rank = 0, Calculating/Estimating energy took 0.712 ms, Etot = -18.027893866, dEtot = 1.688e-05, dEband = 1.746e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0164101743802, which took 0.119 ms + +iter_count = 36, r_2norm = 3.079e-06, tol*||rhs|| = 4.540e-06 + +Anderson update took 9.290 ms, out of which F'*F took 3.079 ms; b-Ax took 19.866 ms, out of which Lap took 18.376 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.060 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299477, int_b + int_rho = 1.261e-13, checking this took 0.098 ms +2-norm of RHS = 76.7094875822010, which took 0.157 ms + +iter_count = 54, r_2norm = 7.537e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 13.823 ms, out of which F'*F took 4.596 ms; b-Ax took 30.020 ms, out of which Lap took 27.760 ms +Solving Poisson took 54.983 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.147 ms + +This SCF took 210.073 ms, scf error = 4.069e-03 +------------- +SCF iter 14 +------------- + + Chebfilt 14, in Chebyshev filtering, lambda_cutoff = 0.117056, lowerbound = -0.873916, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.925 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.871 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.883 ms +rank = 0, finding HY took 4.898 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.125 ms +Rank 0, Project_Hamiltonian used 6.938 ms +Total time for projection: 6.940 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.052 ms + first calculated eigval = -0.874466452254546 + last calculated eigval = 0.018129280725032 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87446645225455 +lambda[ 2] = -0.44597501197584 +lambda[ 3] = -0.34138432854703 +lambda[ 4] = -0.29724907962204 +lambda[ 5] = -0.15482708530076 +lambda[ 6] = -0.01829708412770 +lambda[ 7] = 0.00871628884419 +lambda[ 8] = 0.01235140932870 +lambda[ 9] = 0.01812928072503 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.055 ms +rank = 0, subspace rotation using ScaLAPACK took 0.865 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.881 ms + +Total time for subspace rotation: 0.882 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.281029426953 calculate fermi energy took 0.018 ms +rank = 0, --- Calculate rho: sum over local bands took 0.427 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.097 ms +rank = 0, Calculating density and magnetization took 106.424 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.122 ms +Etot = -18.027931966104 +Eband = -3.918149721909 +E1 = 7.711788444562 +E2 = -3.955675936749 +E3 = -5.592758039914 +Exc = -4.857976786151 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.449e-03 +rank = 0, Calculating/Estimating energy took 0.856 ms, Etot = -18.027931966, dEtot = 1.270e-05, dEband = 1.449e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0129014644406, which took 0.119 ms + +iter_count = 36, r_2norm = 2.799e-06, tol*||rhs|| = 3.569e-06 + +Anderson update took 9.232 ms, out of which F'*F took 3.070 ms; b-Ax took 19.824 ms, out of which Lap took 18.334 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.930 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299455, int_b + int_rho = -9.770e-14, checking this took 0.141 ms +2-norm of RHS = 76.7062914050353, which took 0.168 ms + +iter_count = 54, r_2norm = 5.681e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 14.300 ms, out of which F'*F took 4.641 ms; b-Ax took 30.184 ms, out of which Lap took 27.872 ms +Solving Poisson took 55.716 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 211.270 ms, scf error = 4.743e-03 +------------- +SCF iter 15 +------------- + + Chebfilt 15, in Chebyshev filtering, lambda_cutoff = 0.118129, lowerbound = -0.874466, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.137 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.859 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.869 ms +rank = 0, finding HY took 4.726 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.069 ms +Rank 0, Project_Hamiltonian used 6.697 ms +Total time for projection: 6.699 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.053 ms + first calculated eigval = -0.873698682932328 + last calculated eigval = 0.017877363391807 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87369868293233 +lambda[ 2] = -0.44530310645540 +lambda[ 3] = -0.34059132844017 +lambda[ 4] = -0.29655876995211 +lambda[ 5] = -0.15431377159441 +lambda[ 6] = -0.01778698919876 +lambda[ 7] = 0.00977982850006 +lambda[ 8] = 0.01223440382716 +lambda[ 9] = 0.01787736339181 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.884 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.899 ms + +Total time for subspace rotation: 0.900 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280339117285 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.530 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.122 ms +rank = 0, Calculating density and magnetization took 106.536 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.141 ms +rank = 0, Transfering density and magnetization took 0.149 ms +Etot = -18.027925630343 +Eband = -3.912303752723 +E1 = 7.708247601093 +E2 = -3.953127483566 +E3 = -5.593866960390 +Exc = -4.858836043401 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.949e-03 +rank = 0, Calculating/Estimating energy took 0.789 ms, Etot = -18.027925630, dEtot = 2.112e-06, dEband = 1.949e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0165239617521, which took 0.126 ms + +iter_count = 36, r_2norm = 2.609e-06, tol*||rhs|| = 4.571e-06 + +Anderson update took 9.219 ms, out of which F'*F took 3.083 ms; b-Ax took 19.836 ms, out of which Lap took 18.331 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.861 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299461, int_b + int_rho = -3.109e-14, checking this took 0.097 ms +2-norm of RHS = 76.7132048017957, which took 0.146 ms + +iter_count = 54, r_2norm = 5.514e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 13.829 ms, out of which F'*F took 4.548 ms; b-Ax took 29.860 ms, out of which Lap took 27.618 ms +Solving Poisson took 54.694 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.127 ms + +This SCF took 210.170 ms, scf error = 4.110e-03 +------------- +SCF iter 16 +------------- + + Chebfilt 16, in Chebyshev filtering, lambda_cutoff = 0.117877, lowerbound = -0.873699, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.732 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.951 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.965 ms +rank = 0, finding HY took 4.991 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.104 ms +Rank 0, Project_Hamiltonian used 7.108 ms +Total time for projection: 7.110 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.056 ms + first calculated eigval = -0.873832796014180 + last calculated eigval = 0.020869698723646 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87383279601418 +lambda[ 2] = -0.44536811851580 +lambda[ 3] = -0.34082151683621 +lambda[ 4] = -0.29666345609511 +lambda[ 5] = -0.15437985301714 +lambda[ 6] = -0.01391176634545 +lambda[ 7] = 0.01267984528239 +lambda[ 8] = 0.01522411950245 +lambda[ 9] = 0.02086969872365 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.942 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.962 ms + +Total time for subspace rotation: 0.963 ms +collect_all_lambda took: 0.005 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280443803421 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.452 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.044 ms +rank = 0, Calculating density and magnetization took 108.457 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.086 ms +rank = 0, Transfering density and magnetization took 0.093 ms +Etot = -18.027976937731 +Eband = -3.913371752078 +E1 = 7.709592149362 +E2 = -3.952987812595 +E3 = -5.593090158529 +Exc = -4.858247426871 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.560e-04 +rank = 0, Calculating/Estimating energy took 0.797 ms, Etot = -18.027976938, dEtot = 1.710e-05, dEband = 3.560e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0156573085113, which took 0.127 ms + +iter_count = 36, r_2norm = 2.651e-06, tol*||rhs|| = 4.332e-06 + +Anderson update took 9.561 ms, out of which F'*F took 3.075 ms; b-Ax took 20.184 ms, out of which Lap took 18.643 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.663 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299464, int_b + int_rho = -7.994e-15, checking this took 0.126 ms +2-norm of RHS = 76.7119247791878, which took 0.153 ms + +iter_count = 18, r_2norm = 6.805e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 4.846 ms, out of which F'*F took 1.619 ms; b-Ax took 10.697 ms, out of which Lap took 9.903 ms +Solving Poisson took 20.139 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.126 ms + +This SCF took 178.423 ms, scf error = 4.885e-03 +------------- +SCF iter 17 +------------- + + Chebfilt 17, in Chebyshev filtering, lambda_cutoff = 0.120870, lowerbound = -0.873833, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.315 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 1.224 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.232 ms +rank = 0, finding HY took 4.754 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.016 ms +Rank 0, Project_Hamiltonian used 7.042 ms +Total time for projection: 7.044 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.051 ms + first calculated eigval = -0.873778294439868 + last calculated eigval = 0.020466595468097 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87377829443987 +lambda[ 2] = -0.44532671205674 +lambda[ 3] = -0.34075059515176 +lambda[ 4] = -0.29662228125094 +lambda[ 5] = -0.15438450001052 +lambda[ 6] = -0.01389178798884 +lambda[ 7] = 0.01282118286277 +lambda[ 8] = 0.01515532803374 +lambda[ 9] = 0.02046659546810 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.054 ms +rank = 0, subspace rotation using ScaLAPACK took 0.707 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.718 ms + +Total time for subspace rotation: 0.719 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280402628583 calculate fermi energy took 0.018 ms +rank = 0, --- Calculate rho: sum over local bands took 0.443 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.718 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.157 ms +rank = 0, Transfering density and magnetization took 0.169 ms +Etot = -18.027994665548 +Eband = -3.912955742957 +E1 = 7.709239317866 +E2 = -3.952882903054 +E3 = -5.593194490056 +Exc = -4.858327754299 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.387e-04 +rank = 0, Calculating/Estimating energy took 0.821 ms, Etot = -18.027994666, dEtot = 5.909e-06, dEband = 1.387e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0207709138887, which took 0.127 ms + +iter_count = 36, r_2norm = 2.738e-06, tol*||rhs|| = 5.746e-06 + +Anderson update took 9.232 ms, out of which F'*F took 3.024 ms; b-Ax took 19.816 ms, out of which Lap took 18.328 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.007 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299472, int_b + int_rho = 7.105e-14, checking this took 0.096 ms +2-norm of RHS = 76.7184036379175, which took 0.159 ms + +iter_count = 42, r_2norm = 7.208e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 10.844 ms, out of which F'*F took 3.602 ms; b-Ax took 23.416 ms, out of which Lap took 21.658 ms +Solving Poisson took 43.150 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.131 ms + +This SCF took 199.044 ms, scf error = 4.700e-03 +------------- +SCF iter 18 +------------- + + Chebfilt 18, in Chebyshev filtering, lambda_cutoff = 0.120467, lowerbound = -0.873778, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.645 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.839 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.851 ms +rank = 0, finding HY took 4.883 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.138 ms +Rank 0, Project_Hamiltonian used 6.907 ms +Total time for projection: 6.909 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.050 ms + first calculated eigval = -0.874574900421182 + last calculated eigval = 0.020071773211959 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87457490042118 +lambda[ 2] = -0.44600671193041 +lambda[ 3] = -0.34161851841679 +lambda[ 4] = -0.29731366397551 +lambda[ 5] = -0.15483563074116 +lambda[ 6] = -0.01459510460583 +lambda[ 7] = 0.01263854965356 +lambda[ 8] = 0.01468702386316 +lambda[ 9] = 0.02007177321196 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.052 ms +rank = 0, subspace rotation using ScaLAPACK took 0.688 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.698 ms + +Total time for subspace rotation: 0.698 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.281094011309 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.335 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 105.764 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.081 ms +rank = 0, Transfering density and magnetization took 0.086 ms +Etot = -18.027991979844 +Eband = -3.919027566593 +E1 = 7.713183866877 +E2 = -3.955301527795 +E3 = -5.591897037404 +Exc = -4.857318966059 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.024e-03 +rank = 0, Calculating/Estimating energy took 0.612 ms, Etot = -18.027991980, dEtot = 8.952e-07, dEband = 2.024e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0125758347977, which took 0.119 ms + +iter_count = 36, r_2norm = 2.259e-06, tol*||rhs|| = 3.479e-06 + +Anderson update took 9.255 ms, out of which F'*F took 3.026 ms; b-Ax took 19.906 ms, out of which Lap took 18.383 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.166 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299461, int_b + int_rho = -3.642e-14, checking this took 0.159 ms +2-norm of RHS = 76.7172638809355, which took 0.128 ms + +iter_count = 66, r_2norm = 5.521e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 16.948 ms, out of which F'*F took 5.560 ms; b-Ax took 36.606 ms, out of which Lap took 33.791 ms +Solving Poisson took 66.860 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.122 ms + +This SCF took 221.724 ms, scf error = 5.684e-03 +------------- +SCF iter 19 +------------- + + Chebfilt 19, in Chebyshev filtering, lambda_cutoff = 0.120072, lowerbound = -0.874575, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.415 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.894 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.917 ms +rank = 0, finding HY took 4.860 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.030 ms +Rank 0, Project_Hamiltonian used 6.860 ms +Total time for projection: 6.862 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.050 ms + first calculated eigval = -0.873515997625922 + last calculated eigval = 0.021480691944013 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87351599762592 +lambda[ 2] = -0.44502229923548 +lambda[ 3] = -0.34058749709810 +lambda[ 4] = -0.29634631309546 +lambda[ 5] = -0.15410421583180 +lambda[ 6] = -0.01190846738465 +lambda[ 7] = 0.01328686962069 +lambda[ 8] = 0.01724882742417 +lambda[ 9] = 0.02148069194401 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.053 ms +rank = 0, subspace rotation using ScaLAPACK took 0.863 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.877 ms + +Total time for subspace rotation: 0.878 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280126660429 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.457 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.809 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.137 ms +rank = 0, Transfering density and magnetization took 0.146 ms +Etot = -18.028028980005 +Eband = -3.910944191290 +E1 = 7.708866279676 +E2 = -3.951317067640 +E3 = -5.592805208598 +Exc = -4.858045465360 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.694e-03 +rank = 0, Calculating/Estimating energy took 0.794 ms, Etot = -18.028028980, dEtot = 1.233e-05, dEband = 2.694e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0110882446046, which took 0.123 ms + +iter_count = 36, r_2norm = 1.961e-06, tol*||rhs|| = 3.067e-06 + +Anderson update took 9.268 ms, out of which F'*F took 3.032 ms; b-Ax took 19.910 ms, out of which Lap took 18.397 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.041 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299463, int_b + int_rho = -1.332e-14, checking this took 0.100 ms +2-norm of RHS = 76.7178504528716, which took 0.157 ms + +iter_count = 42, r_2norm = 7.327e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 10.747 ms, out of which F'*F took 3.608 ms; b-Ax took 23.238 ms, out of which Lap took 21.472 ms +Solving Poisson took 42.784 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.122 ms + +This SCF took 197.836 ms, scf error = 5.390e-03 +------------- +SCF iter 20 +------------- + + Chebfilt 20, in Chebyshev filtering, lambda_cutoff = 0.121481, lowerbound = -0.873516, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.263 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.903 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.915 ms +rank = 0, finding HY took 4.794 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.027 ms +Rank 0, Project_Hamiltonian used 6.769 ms +Total time for projection: 6.771 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.048 ms + first calculated eigval = -0.873223834547363 + last calculated eigval = 0.021800921713102 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87322383454736 +lambda[ 2] = -0.44473052089361 +lambda[ 3] = -0.34029825375126 +lambda[ 4] = -0.29606213238672 +lambda[ 5] = -0.15388153828327 +lambda[ 6] = -0.01090862653508 +lambda[ 7] = 0.01381558250446 +lambda[ 8] = 0.01863464225441 +lambda[ 9] = 0.02180092171310 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.050 ms +rank = 0, subspace rotation using ScaLAPACK took 0.855 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.872 ms + +Total time for subspace rotation: 0.873 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279842479720 calculate fermi energy took 0.016 ms +rank = 0, --- Calculate rho: sum over local bands took 0.476 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.157 ms +rank = 0, Calculating density and magnetization took 105.757 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.085 ms +Etot = -18.028054290635 +Eband = -3.908629460360 +E1 = 7.707724290340 +E2 = -3.950092460094 +E3 = -5.592955774654 +Exc = -4.858169476096 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 7.716e-04 +rank = 0, Calculating/Estimating energy took 0.966 ms, Etot = -18.028054291, dEtot = 8.437e-06, dEband = 7.716e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0144242101019, which took 0.127 ms + +iter_count = 36, r_2norm = 1.773e-06, tol*||rhs|| = 3.990e-06 + +Anderson update took 9.236 ms, out of which F'*F took 3.064 ms; b-Ax took 19.847 ms, out of which Lap took 18.322 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.129 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299454, int_b + int_rho = -1.057e-13, checking this took 0.096 ms +2-norm of RHS = 76.7197950412753, which took 0.158 ms + +iter_count = 48, r_2norm = 7.411e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 12.305 ms, out of which F'*F took 4.078 ms; b-Ax took 26.537 ms, out of which Lap took 24.522 ms +Solving Poisson took 48.746 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 203.820 ms, scf error = 5.353e-03 +------------- +SCF iter 21 +------------- + + Chebfilt 21, in Chebyshev filtering, lambda_cutoff = 0.121801, lowerbound = -0.873224, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.590 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.955 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.970 ms +rank = 0, finding HY took 4.840 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.042 ms +Rank 0, Project_Hamiltonian used 6.885 ms +Total time for projection: 6.888 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.009 ms +rank = 0, Solve_Generalized_EigenProblem used 0.044 ms + first calculated eigval = -0.873179827774100 + last calculated eigval = 0.022137205921514 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87317982777410 +lambda[ 2] = -0.44465011907054 +lambda[ 3] = -0.34027434851030 +lambda[ 4] = -0.29599411685660 +lambda[ 5] = -0.15382090695036 +lambda[ 6] = -0.00975908369856 +lambda[ 7] = 0.01426961709544 +lambda[ 8] = 0.01999431267759 +lambda[ 9] = 0.02213720592151 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.053 ms +rank = 0, subspace rotation using ScaLAPACK took 0.861 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.876 ms + +Total time for subspace rotation: 0.877 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279774464180 calculate fermi energy took 0.018 ms +rank = 0, --- Calculate rho: sum over local bands took 0.398 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 106.026 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.092 ms +Etot = -18.028085557982 +Eband = -3.908196801630 +E1 = 7.707809600432 +E2 = -3.949628971354 +E3 = -5.592629668741 +Exc = -4.857929117611 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.442e-04 +rank = 0, Calculating/Estimating energy took 0.872 ms, Etot = -18.028085558, dEtot = 1.042e-05, dEband = 1.442e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0121375065905, which took 0.128 ms + +iter_count = 36, r_2norm = 1.848e-06, tol*||rhs|| = 3.358e-06 + +Anderson update took 9.416 ms, out of which F'*F took 3.081 ms; b-Ax took 20.188 ms, out of which Lap took 18.673 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.807 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299451, int_b + int_rho = -1.377e-13, checking this took 0.125 ms +2-norm of RHS = 76.7199314235982, which took 0.155 ms + +iter_count = 18, r_2norm = 7.490e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 4.640 ms, out of which F'*F took 1.516 ms; b-Ax took 10.034 ms, out of which Lap took 9.285 ms +Solving Poisson took 19.057 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.097 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.135 ms + +This SCF took 175.127 ms, scf error = 5.568e-03 +------------- +SCF iter 22 +------------- + + Chebfilt 22, in Chebyshev filtering, lambda_cutoff = 0.122137, lowerbound = -0.873180, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 100.877 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.873 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.884 ms +rank = 0, finding HY took 4.863 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.197 ms +Rank 0, Project_Hamiltonian used 6.988 ms +Total time for projection: 6.991 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.059 ms + first calculated eigval = -0.873176559338424 + last calculated eigval = 0.021607643255056 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87317655933842 +lambda[ 2] = -0.44464471571132 +lambda[ 3] = -0.34026980505482 +lambda[ 4] = -0.29598904700820 +lambda[ 5] = -0.15379999079391 +lambda[ 6] = -0.01027390326724 +lambda[ 7] = 0.01386141323837 +lambda[ 8] = 0.01937776056196 +lambda[ 9] = 0.02160764325506 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.062 ms +rank = 0, subspace rotation using ScaLAPACK took 1.006 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.057 ms + +Total time for subspace rotation: 1.058 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.007 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279769394337 calculate fermi energy took 0.015 ms +rank = 0, --- Calculate rho: sum over local bands took 0.422 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.046 ms +rank = 0, Calculating density and magnetization took 109.552 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.119 ms +rank = 0, Transfering density and magnetization took 0.131 ms +Etot = -18.028086009853 +Eband = -3.908160231433 +E1 = 7.707788463149 +E2 = -3.949612407901 +E3 = -5.592613331912 +Exc = -4.857912102114 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.219e-05 +rank = 0, Calculating/Estimating energy took 0.797 ms, Etot = -18.028086010, dEtot = 1.506e-07, dEband = 1.219e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0113319228831, which took 0.125 ms + +iter_count = 36, r_2norm = 1.864e-06, tol*||rhs|| = 3.135e-06 + +Anderson update took 9.210 ms, out of which F'*F took 3.050 ms; b-Ax took 19.900 ms, out of which Lap took 18.394 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.873 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299463, int_b + int_rho = -1.865e-14, checking this took 0.097 ms +2-norm of RHS = 76.7137594825991, which took 0.128 ms + +iter_count = 42, r_2norm = 7.494e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 10.774 ms, out of which F'*F took 3.542 ms; b-Ax took 23.300 ms, out of which Lap took 21.554 ms +Solving Poisson took 42.968 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.122 ms + +This SCF took 201.503 ms, scf error = 5.573e-03 +------------- +SCF iter 23 +------------- + + Chebfilt 23, in Chebyshev filtering, lambda_cutoff = 0.121608, lowerbound = -0.873177, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.785 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.939 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.950 ms +rank = 0, finding HY took 4.737 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.159 ms +Rank 0, Project_Hamiltonian used 6.885 ms +Total time for projection: 6.888 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.045 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.020 ms +rank = 0, Solve_Generalized_EigenProblem used 0.073 ms + first calculated eigval = -0.873017184949178 + last calculated eigval = 0.019825450585466 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87301718494918 +lambda[ 2] = -0.44453519893849 +lambda[ 3] = -0.34003123765401 +lambda[ 4] = -0.29585408040104 +lambda[ 5] = -0.15375380300379 +lambda[ 6] = -0.01218979408652 +lambda[ 7] = 0.01286921864810 +lambda[ 8] = 0.01777416682526 +lambda[ 9] = 0.01982545058547 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.077 ms +rank = 0, subspace rotation using ScaLAPACK took 1.006 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.023 ms + +Total time for subspace rotation: 1.024 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279634427734 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.476 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 107.402 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.102 ms +rank = 0, Transfering density and magnetization took 0.108 ms +Etot = -18.028070016959 +Eband = -3.906875381103 +E1 = 7.706512300327 +E2 = -3.949496279324 +E3 = -5.593165741615 +Exc = -4.858341077853 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 4.283e-04 +rank = 0, Calculating/Estimating energy took 0.721 ms, Etot = -18.028070017, dEtot = 5.331e-06, dEband = 4.283e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0114876504790, which took 0.119 ms + +iter_count = 36, r_2norm = 1.983e-06, tol*||rhs|| = 3.178e-06 + +Anderson update took 9.299 ms, out of which F'*F took 3.048 ms; b-Ax took 19.863 ms, out of which Lap took 18.352 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.831 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299462, int_b + int_rho = -3.020e-14, checking this took 0.113 ms +2-norm of RHS = 76.7142310478684, which took 0.159 ms + +iter_count = 12, r_2norm = 7.409e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 3.073 ms, out of which F'*F took 1.022 ms; b-Ax took 6.849 ms, out of which Lap took 6.348 ms +Solving Poisson took 13.198 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.130 ms + +This SCF took 169.471 ms, scf error = 4.968e-03 +------------- +SCF iter 24 +------------- + + Chebfilt 24, in Chebyshev filtering, lambda_cutoff = 0.119825, lowerbound = -0.873017, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.833 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.863 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.874 ms +rank = 0, finding HY took 4.756 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.077 ms +Rank 0, Project_Hamiltonian used 6.740 ms +Total time for projection: 6.742 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.057 ms + first calculated eigval = -0.873080686960464 + last calculated eigval = 0.020074915284831 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87308068696046 +lambda[ 2] = -0.44459192471514 +lambda[ 3] = -0.34010037222926 +lambda[ 4] = -0.29591601649509 +lambda[ 5] = -0.15382354701927 +lambda[ 6] = -0.01184709062610 +lambda[ 7] = 0.01284716445622 +lambda[ 8] = 0.01794987844781 +lambda[ 9] = 0.02007491528483 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.914 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.929 ms + +Total time for subspace rotation: 0.930 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279696363820 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.523 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 107.215 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.089 ms +rank = 0, Transfering density and magnetization took 0.108 ms +Etot = -18.028084431986 +Eband = -3.907377978013 +E1 = 7.706845506126 +E2 = -3.949686518283 +E3 = -5.593013375958 +Exc = -4.858223975071 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.675e-04 +rank = 0, Calculating/Estimating energy took 0.801 ms, Etot = -18.028084432, dEtot = 4.805e-06, dEband = 1.675e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0134704021113, which took 0.119 ms + +iter_count = 36, r_2norm = 1.930e-06, tol*||rhs|| = 3.727e-06 + +Anderson update took 9.235 ms, out of which F'*F took 3.201 ms; b-Ax took 20.032 ms, out of which Lap took 18.521 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.941 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299478, int_b + int_rho = 1.306e-13, checking this took 0.096 ms +2-norm of RHS = 76.7137741026773, which took 0.157 ms + +iter_count = 30, r_2norm = 7.208e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 7.658 ms, out of which F'*F took 2.575 ms; b-Ax took 16.828 ms, out of which Lap took 15.517 ms +Solving Poisson took 31.067 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 187.474 ms, scf error = 5.014e-03 +------------- +SCF iter 25 +------------- + + Chebfilt 25, in Chebyshev filtering, lambda_cutoff = 0.120075, lowerbound = -0.873081, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.244 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.869 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.879 ms +rank = 0, finding HY took 4.802 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.181 ms +Rank 0, Project_Hamiltonian used 6.898 ms +Total time for projection: 6.900 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.058 ms + first calculated eigval = -0.872849850935406 + last calculated eigval = 0.019866150820715 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87284985093541 +lambda[ 2] = -0.44439376751012 +lambda[ 3] = -0.33985082552014 +lambda[ 4] = -0.29570972813222 +lambda[ 5] = -0.15361141104537 +lambda[ 6] = -0.01198603800308 +lambda[ 7] = 0.01325027582453 +lambda[ 8] = 0.01772470550049 +lambda[ 9] = 0.01986615082072 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.908 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.921 ms + +Total time for subspace rotation: 0.922 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279490075457 calculate fermi energy took 0.020 ms +rank = 0, --- Calculate rho: sum over local bands took 0.442 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.703 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -18.028060145311 +Eband = -3.905608321425 +E1 = 7.705748885561 +E2 = -3.948925814489 +E3 = -5.593474199032 +Exc = -4.858572843700 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.899e-04 +rank = 0, Calculating/Estimating energy took 0.843 ms, Etot = -18.028060145, dEtot = 8.096e-06, dEband = 5.899e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0104707489281, which took 0.119 ms + +iter_count = 36, r_2norm = 2.004e-06, tol*||rhs|| = 2.897e-06 + +Anderson update took 9.232 ms, out of which F'*F took 3.031 ms; b-Ax took 19.792 ms, out of which Lap took 18.286 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.875 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299475, int_b + int_rho = 1.004e-13, checking this took 0.136 ms +2-norm of RHS = 76.7360392912243, which took 0.174 ms + +iter_count = 72, r_2norm = 6.205e-04, tol*||rhs|| = 7.674e-04 + +Anderson update took 18.460 ms, out of which F'*F took 6.075 ms; b-Ax took 39.736 ms, out of which Lap took 36.723 ms +Solving Poisson took 72.625 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 227.374 ms, scf error = 4.737e-03 +------------- +SCF iter 26 +------------- + + Chebfilt 26, in Chebyshev filtering, lambda_cutoff = 0.119866, lowerbound = -0.872850, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.315 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.868 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.909 ms +rank = 0, finding HY took 4.786 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.056 ms +Rank 0, Project_Hamiltonian used 6.816 ms +Total time for projection: 6.818 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.089 ms + first calculated eigval = -0.876325154761677 + last calculated eigval = 0.019719228537190 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87632515476168 +lambda[ 2] = -0.44750075150020 +lambda[ 3] = -0.34362814281218 +lambda[ 4] = -0.29888392433586 +lambda[ 5] = -0.15587526430505 +lambda[ 6] = -0.01380007463658 +lambda[ 7] = 0.01249589390763 +lambda[ 8] = 0.01636289782646 +lambda[ 9] = 0.01971922853719 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.092 ms +rank = 0, subspace rotation using ScaLAPACK took 0.939 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.001 ms + +Total time for subspace rotation: 1.002 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.282664271659 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.496 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 105.856 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.213 ms +rank = 0, Transfering density and magnetization took 0.250 ms +Etot = -18.028061186001 +Eband = -3.932675923804 +E1 = 7.722582119580 +E2 = -3.960255319745 +E3 = -5.588549450131 +Exc = -4.854744272384 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 9.023e-03 +rank = 0, Calculating/Estimating energy took 0.862 ms, Etot = -18.028061186, dEtot = 3.469e-07, dEband = 9.023e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0069039252129, which took 0.183 ms + +iter_count = 36, r_2norm = 1.775e-06, tol*||rhs|| = 1.910e-06 + +Anderson update took 9.165 ms, out of which F'*F took 3.091 ms; b-Ax took 19.996 ms, out of which Lap took 18.437 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.116 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299457, int_b + int_rho = -7.816e-14, checking this took 0.128 ms +2-norm of RHS = 76.7187227757173, which took 0.128 ms + +iter_count = 72, r_2norm = 6.574e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 18.644 ms, out of which F'*F took 6.229 ms; b-Ax took 40.329 ms, out of which Lap took 37.241 ms +Solving Poisson took 73.381 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms + +This SCF took 228.745 ms, scf error = 8.299e-03 +------------- +SCF iter 27 +------------- + + Chebfilt 27, in Chebyshev filtering, lambda_cutoff = 0.119719, lowerbound = -0.876325, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.195 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.881 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.892 ms +rank = 0, finding HY took 4.727 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.041 ms +Rank 0, Project_Hamiltonian used 6.690 ms +Total time for projection: 6.692 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.051 ms + first calculated eigval = -0.872918205824156 + last calculated eigval = 0.022154319719056 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87291820582416 +lambda[ 2] = -0.44441284729853 +lambda[ 3] = -0.33998077414626 +lambda[ 4] = -0.29574622523724 +lambda[ 5] = -0.15361956114426 +lambda[ 6] = -0.00904215433324 +lambda[ 7] = 0.01476452727619 +lambda[ 8] = 0.01988643826487 +lambda[ 9] = 0.02215431971906 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.054 ms +rank = 0, subspace rotation using ScaLAPACK took 0.999 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.027 ms + +Total time for subspace rotation: 1.028 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279526572562 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.489 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.587 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.134 ms +rank = 0, Transfering density and magnetization took 0.206 ms +Etot = -18.028082703054 +Eband = -3.906116082238 +E1 = 7.706553160946 +E2 = -3.948708070091 +E3 = -5.593059234913 +Exc = -4.858259207497 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 8.853e-03 +rank = 0, Calculating/Estimating energy took 0.782 ms, Etot = -18.028082703, dEtot = 7.172e-06, dEband = 8.853e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0066342895620, which took 0.125 ms + +iter_count = 36, r_2norm = 1.326e-06, tol*||rhs|| = 1.835e-06 + +Anderson update took 9.173 ms, out of which F'*F took 3.074 ms; b-Ax took 19.874 ms, out of which Lap took 18.357 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.797 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299465, int_b + int_rho = 1.776e-15, checking this took 0.097 ms +2-norm of RHS = 76.7111022506750, which took 0.128 ms + +iter_count = 48, r_2norm = 6.894e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 12.236 ms, out of which F'*F took 4.046 ms; b-Ax took 26.918 ms, out of which Lap took 24.877 ms +Solving Poisson took 49.199 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.094 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 204.773 ms, scf error = 5.288e-03 +------------- +SCF iter 28 +------------- + + Chebfilt 28, in Chebyshev filtering, lambda_cutoff = 0.122154, lowerbound = -0.872918, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.678 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.891 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.903 ms +rank = 0, finding HY took 4.812 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.173 ms +Rank 0, Project_Hamiltonian used 6.928 ms +Total time for projection: 6.931 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.038 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.081 ms + first calculated eigval = -0.872079303722711 + last calculated eigval = 0.021150335588188 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87207930372271 +lambda[ 2] = -0.44367239935891 +lambda[ 3] = -0.33903621368378 +lambda[ 4] = -0.29498346446180 +lambda[ 5] = -0.15308471375216 +lambda[ 6] = -0.00948187388675 +lambda[ 7] = 0.01597250769982 +lambda[ 8] = 0.01936535358267 +lambda[ 9] = 0.02115033558819 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.103 ms +rank = 0, subspace rotation using ScaLAPACK took 1.129 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.151 ms + +Total time for subspace rotation: 1.152 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.007 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.278763811795 calculate fermi energy took 0.019 ms +rank = 0, --- Calculate rho: sum over local bands took 0.489 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 107.527 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.083 ms +rank = 0, Transfering density and magnetization took 0.088 ms +Etot = -18.028077611757 +Eband = -3.899542739739 +E1 = 7.702213840279 +E2 = -3.946144992400 +E3 = -5.594552652421 +Exc = -4.859418477849 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.191e-03 +rank = 0, Calculating/Estimating energy took 0.804 ms, Etot = -18.028077612, dEtot = 1.697e-06, dEband = 2.191e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0046779632913, which took 0.119 ms + +iter_count = 36, r_2norm = 1.180e-06, tol*||rhs|| = 1.294e-06 + +Anderson update took 9.203 ms, out of which F'*F took 3.025 ms; b-Ax took 19.958 ms, out of which Lap took 18.472 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.122 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299456, int_b + int_rho = -8.882e-14, checking this took 0.158 ms +2-norm of RHS = 76.7080976187462, which took 0.171 ms + +iter_count = 42, r_2norm = 6.442e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 10.810 ms, out of which F'*F took 3.536 ms; b-Ax took 23.208 ms, out of which Lap took 21.447 ms +Solving Poisson took 43.068 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 199.931 ms, scf error = 4.167e-03 +------------- +SCF iter 29 +------------- + + Chebfilt 29, in Chebyshev filtering, lambda_cutoff = 0.121150, lowerbound = -0.872079, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.515 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.987 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.998 ms +rank = 0, finding HY took 4.809 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.054 ms +Rank 0, Project_Hamiltonian used 6.899 ms +Total time for projection: 6.902 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.048 ms + first calculated eigval = -0.871688195831200 + last calculated eigval = 0.020561440960683 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87168819583120 +lambda[ 2] = -0.44332892325980 +lambda[ 3] = -0.33860042358542 +lambda[ 4] = -0.29462426529556 +lambda[ 5] = -0.15283118912110 +lambda[ 6] = -0.00970190100098 +lambda[ 7] = 0.01745240499098 +lambda[ 8] = 0.01947330182754 +lambda[ 9] = 0.02056144096068 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.051 ms +rank = 0, subspace rotation using ScaLAPACK took 0.898 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.912 ms + +Total time for subspace rotation: 0.914 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.278404612624 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.485 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.166 ms +rank = 0, Calculating density and magnetization took 106.123 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.089 ms +rank = 0, Transfering density and magnetization took 0.113 ms +Etot = -18.028072208313 +Eband = -3.896483593256 +E1 = 7.700250230201 +E2 = -3.944912392946 +E3 = -5.595186150925 +Exc = -4.859909509860 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.020e-03 +rank = 0, Calculating/Estimating energy took 0.967 ms, Etot = -18.028072208, dEtot = 1.801e-06, dEband = 1.020e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0034298338408, which took 0.188 ms + +iter_count = 42, r_2norm = 2.789e-07, tol*||rhs|| = 9.488e-07 + +Anderson update took 11.235 ms, out of which F'*F took 3.634 ms; b-Ax took 23.488 ms, out of which Lap took 21.713 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 46.853 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299462, int_b + int_rho = -2.398e-14, checking this took 0.141 ms +2-norm of RHS = 76.7082170828917, which took 0.233 ms + +iter_count = 24, r_2norm = 6.310e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 6.158 ms, out of which F'*F took 2.092 ms; b-Ax took 13.379 ms, out of which Lap took 12.374 ms +Solving Poisson took 25.011 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 187.229 ms, scf error = 3.685e-03 +------------- +SCF iter 30 +------------- + + Chebfilt 30, in Chebyshev filtering, lambda_cutoff = 0.120561, lowerbound = -0.871688, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 100.243 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.905 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.916 ms +rank = 0, finding HY took 4.904 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.103 ms +Rank 0, Project_Hamiltonian used 6.972 ms +Total time for projection: 6.975 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.079 ms + first calculated eigval = -0.871689713107348 + last calculated eigval = 0.020198342413769 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87168971310735 +lambda[ 2] = -0.44332765688758 +lambda[ 3] = -0.33859928925851 +lambda[ 4] = -0.29462556968237 +lambda[ 5] = -0.15283396780545 +lambda[ 6] = -0.01025695565421 +lambda[ 7] = 0.01718506435828 +lambda[ 8] = 0.01917589805694 +lambda[ 9] = 0.02019834241377 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.093 ms +rank = 0, subspace rotation using ScaLAPACK took 0.991 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.017 ms + +Total time for subspace rotation: 1.018 ms +collect_all_lambda took: 0.043 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.278405917008 calculate fermi energy took 0.060 ms +rank = 0, --- Calculate rho: sum over local bands took 0.444 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.045 ms +rank = 0, Calculating density and magnetization took 108.968 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.132 ms +rank = 0, Transfering density and magnetization took 0.140 ms +Etot = -18.028071439551 +Eband = -3.896484435184 +E1 = 7.700250555591 +E2 = -3.944911888235 +E3 = -5.595182279732 +Exc = -4.859903848657 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.806e-07 +rank = 0, Calculating/Estimating energy took 0.820 ms, Etot = -18.028071440, dEtot = 2.563e-07, dEband = 2.806e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0039037827249, which took 0.123 ms + +iter_count = 36, r_2norm = 9.435e-07, tol*||rhs|| = 1.080e-06 + +Anderson update took 9.391 ms, out of which F'*F took 3.066 ms; b-Ax took 19.942 ms, out of which Lap took 18.400 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.154 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299453, int_b + int_rho = -1.146e-13, checking this took 0.129 ms +2-norm of RHS = 76.7148893419928, which took 0.148 ms + +iter_count = 42, r_2norm = 5.939e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 10.757 ms, out of which F'*F took 3.575 ms; b-Ax took 23.366 ms, out of which Lap took 21.623 ms +Solving Poisson took 42.876 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.117 ms + +This SCF took 201.055 ms, scf error = 3.676e-03 +------------- +SCF iter 31 +------------- + + Chebfilt 31, in Chebyshev filtering, lambda_cutoff = 0.120198, lowerbound = -0.871690, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.800 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.945 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.958 ms +rank = 0, finding HY took 4.849 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.047 ms +Rank 0, Project_Hamiltonian used 6.891 ms +Total time for projection: 6.894 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.055 ms + first calculated eigval = -0.872432576704903 + last calculated eigval = 0.019650928045156 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87243257670490 +lambda[ 2] = -0.44397680140733 +lambda[ 3] = -0.33943196149846 +lambda[ 4] = -0.29529634492533 +lambda[ 5] = -0.15332711387865 +lambda[ 6] = -0.01088811561909 +lambda[ 7] = 0.01644648841802 +lambda[ 8] = 0.01858363004616 +lambda[ 9] = 0.01965092804516 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.057 ms +rank = 0, subspace rotation using ScaLAPACK took 0.807 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.819 ms + +Total time for subspace rotation: 0.820 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279076692257 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.428 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 107.272 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.091 ms +rank = 0, Transfering density and magnetization took 0.099 ms +Etot = -18.028089251818 +Eband = -3.902275346333 +E1 = 7.704067695403 +E2 = -3.947169350793 +E3 = -5.593843006501 +Exc = -4.858866078913 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.930e-03 +rank = 0, Calculating/Estimating energy took 0.920 ms, Etot = -18.028089252, dEtot = 5.937e-06, dEband = 1.930e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0046560312067, which took 0.123 ms + +iter_count = 36, r_2norm = 7.968e-07, tol*||rhs|| = 1.288e-06 + +Anderson update took 9.553 ms, out of which F'*F took 3.145 ms; b-Ax took 20.523 ms, out of which Lap took 18.958 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.039 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299457, int_b + int_rho = -7.105e-14, checking this took 0.128 ms +2-norm of RHS = 76.6982274293796, which took 0.157 ms + +iter_count = 60, r_2norm = 7.330e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 15.479 ms, out of which F'*F took 5.061 ms; b-Ax took 33.459 ms, out of which Lap took 30.929 ms +Solving Poisson took 61.046 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.131 ms + +This SCF took 218.570 ms, scf error = 4.646e-03 +------------- +SCF iter 32 +------------- + + Chebfilt 32, in Chebyshev filtering, lambda_cutoff = 0.119651, lowerbound = -0.872433, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.776 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.881 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.891 ms +rank = 0, finding HY took 4.747 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.111 ms +Rank 0, Project_Hamiltonian used 6.782 ms +Total time for projection: 6.784 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.100 ms + first calculated eigval = -0.870400280677913 + last calculated eigval = 0.020715690422965 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87040028067791 +lambda[ 2] = -0.44217477329632 +lambda[ 3] = -0.33719634757447 +lambda[ 4] = -0.29344145415589 +lambda[ 5] = -0.15195430118988 +lambda[ 6] = -0.00990149396321 +lambda[ 7] = 0.01569693129402 +lambda[ 8] = 0.01916684133992 +lambda[ 9] = 0.02071569042297 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.111 ms +rank = 0, subspace rotation using ScaLAPACK took 0.893 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.908 ms + +Total time for subspace rotation: 0.909 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.277221801488 calculate fermi energy took 0.016 ms +rank = 0, --- Calculate rho: sum over local bands took 0.492 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 107.233 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.120 ms +rank = 0, Transfering density and magnetization took 0.148 ms +Etot = -18.028083581038 +Eband = -3.886425688813 +E1 = 7.693850860016 +E2 = -3.940785201928 +E3 = -5.597220895888 +Exc = -4.861486970789 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.283e-03 +rank = 0, Calculating/Estimating energy took 0.769 ms, Etot = -18.028083581, dEtot = 1.890e-06, dEband = 5.283e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0042102026525, which took 0.119 ms + +iter_count = 36, r_2norm = 8.583e-07, tol*||rhs|| = 1.165e-06 + +Anderson update took 9.267 ms, out of which F'*F took 3.084 ms; b-Ax took 19.865 ms, out of which Lap took 18.381 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.897 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299455, int_b + int_rho = -9.504e-14, checking this took 0.125 ms +2-norm of RHS = 76.6979465873217, which took 0.128 ms + +iter_count = 42, r_2norm = 5.850e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 10.712 ms, out of which F'*F took 3.560 ms; b-Ax took 23.377 ms, out of which Lap took 21.624 ms +Solving Poisson took 42.959 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.145 ms + +This SCF took 199.131 ms, scf error = 2.357e-03 +------------- +SCF iter 33 +------------- + + Chebfilt 33, in Chebyshev filtering, lambda_cutoff = 0.120716, lowerbound = -0.870400, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.067 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.902 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.912 ms +rank = 0, finding HY took 4.823 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.137 ms +Rank 0, Project_Hamiltonian used 6.916 ms +Total time for projection: 6.919 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.102 ms + first calculated eigval = -0.869909815750911 + last calculated eigval = 0.021914237813481 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86990981575091 +lambda[ 2] = -0.44171196742248 +lambda[ 3] = -0.33668684592324 +lambda[ 4] = -0.29298046505429 +lambda[ 5] = -0.15159686095697 +lambda[ 6] = -0.00920385313315 +lambda[ 7] = 0.01668153896299 +lambda[ 8] = 0.01978434756939 +lambda[ 9] = 0.02191423781348 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.106 ms +rank = 0, subspace rotation using ScaLAPACK took 1.003 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.068 ms + +Total time for subspace rotation: 1.070 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.276760812384 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.476 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.046 ms +rank = 0, Calculating density and magnetization took 107.925 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.086 ms +rank = 0, Transfering density and magnetization took 0.093 ms +Etot = -18.028092451364 +Eband = -3.882578165741 +E1 = 7.691707460558 +E2 = -3.938934861946 +E3 = -5.597818208581 +Exc = -4.861946937439 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.283e-03 +rank = 0, Calculating/Estimating energy took 0.786 ms, Etot = -18.028092451, dEtot = 2.957e-06, dEband = 1.283e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0033815944238, which took 0.124 ms + +iter_count = 36, r_2norm = 6.391e-07, tol*||rhs|| = 9.355e-07 + +Anderson update took 9.330 ms, out of which F'*F took 3.105 ms; b-Ax took 19.957 ms, out of which Lap took 18.424 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.071 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299461, int_b + int_rho = -3.109e-14, checking this took 0.116 ms +2-norm of RHS = 76.7012473495891, which took 0.159 ms + +iter_count = 42, r_2norm = 7.077e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 10.853 ms, out of which F'*F took 3.580 ms; b-Ax took 23.586 ms, out of which Lap took 21.823 ms +Solving Poisson took 43.322 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.122 ms + +This SCF took 200.292 ms, scf error = 2.013e-03 +------------- +SCF iter 34 +------------- + + Chebfilt 34, in Chebyshev filtering, lambda_cutoff = 0.121914, lowerbound = -0.869910, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.083 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.853 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.862 ms +rank = 0, finding HY took 4.843 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.188 ms +Rank 0, Project_Hamiltonian used 6.926 ms +Total time for projection: 6.928 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.050 ms + first calculated eigval = -0.869810150657464 + last calculated eigval = 0.024269078120983 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86981015065746 +lambda[ 2] = -0.44158536039746 +lambda[ 3] = -0.33663208085802 +lambda[ 4] = -0.29286644363804 +lambda[ 5] = -0.15148725161513 +lambda[ 6] = -0.00787283695263 +lambda[ 7] = 0.01756585056810 +lambda[ 8] = 0.02085638699010 +lambda[ 9] = 0.02426907812098 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.053 ms +rank = 0, subspace rotation using ScaLAPACK took 0.860 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.872 ms + +Total time for subspace rotation: 0.872 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.276646790970 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.426 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.510 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.116 ms +rank = 0, Transfering density and magnetization took 0.124 ms +Etot = -18.028118616241 +Eband = -3.881788048550 +E1 = 7.691675895448 +E2 = -3.938211799240 +E3 = -5.597578959615 +Exc = -4.861769342726 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.634e-04 +rank = 0, Calculating/Estimating energy took 0.772 ms, Etot = -18.028118616, dEtot = 8.722e-06, dEband = 2.634e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0029157939633, which took 0.119 ms + +iter_count = 36, r_2norm = 6.447e-07, tol*||rhs|| = 8.066e-07 + +Anderson update took 9.189 ms, out of which F'*F took 3.035 ms; b-Ax took 19.851 ms, out of which Lap took 18.369 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.801 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299466, int_b + int_rho = 1.332e-14, checking this took 0.186 ms +2-norm of RHS = 76.6954600990937, which took 0.182 ms + +iter_count = 42, r_2norm = 6.021e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 10.964 ms, out of which F'*F took 3.597 ms; b-Ax took 23.699 ms, out of which Lap took 21.904 ms +Solving Poisson took 43.629 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 198.153 ms, scf error = 2.338e-03 +------------- +SCF iter 35 +------------- + + Chebfilt 35, in Chebyshev filtering, lambda_cutoff = 0.124269, lowerbound = -0.869810, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.733 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.922 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.946 ms +rank = 0, finding HY took 4.742 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.053 ms +Rank 0, Project_Hamiltonian used 6.779 ms +Total time for projection: 6.782 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.060 ms + first calculated eigval = -0.869116817902205 + last calculated eigval = 0.025076263224747 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86911681790221 +lambda[ 2] = -0.44098035942756 +lambda[ 3] = -0.33587019085045 +lambda[ 4] = -0.29224222563641 +lambda[ 5] = -0.15103128979459 +lambda[ 6] = -0.00757822665234 +lambda[ 7] = 0.01798393416421 +lambda[ 8] = 0.02117086981135 +lambda[ 9] = 0.02507626322475 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.062 ms +rank = 0, subspace rotation using ScaLAPACK took 0.943 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.959 ms + +Total time for subspace rotation: 0.960 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.276022572964 calculate fermi energy took 0.064 ms +rank = 0, --- Calculate rho: sum over local bands took 0.415 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.050 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.045 ms +rank = 0, Calculating density and magnetization took 106.204 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -18.028113648614 +Eband = -3.876419165129 +E1 = 7.688201995602 +E2 = -3.936066547838 +E3 = -5.598726888192 +Exc = -4.862662035848 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.790e-03 +rank = 0, Calculating/Estimating energy took 0.873 ms, Etot = -18.028113649, dEtot = 1.656e-06, dEband = 1.790e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0036108457050, which took 0.128 ms + +iter_count = 36, r_2norm = 5.674e-07, tol*||rhs|| = 9.989e-07 + +Anderson update took 9.306 ms, out of which F'*F took 3.099 ms; b-Ax took 20.217 ms, out of which Lap took 18.693 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.488 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299465, int_b + int_rho = 0.000e+00, checking this took 0.127 ms +2-norm of RHS = 76.6959381657145, which took 0.156 ms + +iter_count = 36, r_2norm = 5.617e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 9.201 ms, out of which F'*F took 3.090 ms; b-Ax took 20.112 ms, out of which Lap took 18.598 ms +Solving Poisson took 37.044 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.153 ms + +This SCF took 192.947 ms, scf error = 1.512e-03 +------------- +SCF iter 36 +------------- + + Chebfilt 36, in Chebyshev filtering, lambda_cutoff = 0.125076, lowerbound = -0.869117, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.697 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.903 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.916 ms +rank = 0, finding HY took 4.929 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.134 ms +Rank 0, Project_Hamiltonian used 7.023 ms +Total time for projection: 7.025 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.078 ms + first calculated eigval = -0.869043748726308 + last calculated eigval = 0.025005853461305 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86904374872631 +lambda[ 2] = -0.44091301832205 +lambda[ 3] = -0.33580827297482 +lambda[ 4] = -0.29218185904556 +lambda[ 5] = -0.15098795165776 +lambda[ 6] = -0.00767725455448 +lambda[ 7] = 0.01787066560372 +lambda[ 8] = 0.02104322361125 +lambda[ 9] = 0.02500585346131 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.123 ms +rank = 0, subspace rotation using ScaLAPACK took 0.860 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.883 ms + +Total time for subspace rotation: 0.884 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.275962206371 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.357 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.096 ms +rank = 0, Calculating density and magnetization took 106.288 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.093 ms +Etot = -18.028122217333 +Eband = -3.875893775638 +E1 = 7.687983017830 +E2 = -3.935756026171 +E3 = -5.598712407281 +Exc = -4.862652013708 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.751e-04 +rank = 0, Calculating/Estimating energy took 0.845 ms, Etot = -18.028122217, dEtot = 2.856e-06, dEband = 1.751e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0015268808214, which took 0.124 ms + +iter_count = 42, r_2norm = 1.295e-07, tol*||rhs|| = 4.224e-07 + +Anderson update took 10.801 ms, out of which F'*F took 3.545 ms; b-Ax took 23.336 ms, out of which Lap took 21.563 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 45.975 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299459, int_b + int_rho = -5.684e-14, checking this took 0.135 ms +2-norm of RHS = 76.6983065507192, which took 0.168 ms + +iter_count = 24, r_2norm = 7.103e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 6.173 ms, out of which F'*F took 2.021 ms; b-Ax took 13.386 ms, out of which Lap took 12.384 ms +Solving Poisson took 25.046 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.139 ms + +This SCF took 186.474 ms, scf error = 1.526e-03 +------------- +SCF iter 37 +------------- + + Chebfilt 37, in Chebyshev filtering, lambda_cutoff = 0.125006, lowerbound = -0.869044, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.495 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.839 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.852 ms +rank = 0, finding HY took 5.051 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.197 ms +Rank 0, Project_Hamiltonian used 7.133 ms +Total time for projection: 7.135 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.048 ms + first calculated eigval = -0.869267475000379 + last calculated eigval = 0.024910867342565 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86926747500038 +lambda[ 2] = -0.44110934233136 +lambda[ 3] = -0.33607182816061 +lambda[ 4] = -0.29238535388585 +lambda[ 5] = -0.15110807894013 +lambda[ 6] = -0.00786479880906 +lambda[ 7] = 0.01774020002028 +lambda[ 8] = 0.02102520299031 +lambda[ 9] = 0.02491086734257 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.051 ms +rank = 0, subspace rotation using ScaLAPACK took 0.867 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.915 ms + +Total time for subspace rotation: 0.916 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.276165701218 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.400 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.101 ms +rank = 0, Calculating density and magnetization took 107.191 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.112 ms +Etot = -18.028128943719 +Eband = -3.877667976241 +E1 = 7.689204645608 +E2 = -3.936412751277 +E3 = -5.598217262487 +Exc = -4.862267747581 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.914e-04 +rank = 0, Calculating/Estimating energy took 0.943 ms, Etot = -18.028128944, dEtot = 2.242e-06, dEband = 5.914e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0013441054251, which took 0.119 ms + +iter_count = 36, r_2norm = 3.494e-07, tol*||rhs|| = 3.718e-07 + +Anderson update took 9.523 ms, out of which F'*F took 3.035 ms; b-Ax took 20.000 ms, out of which Lap took 18.464 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.523 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299457, int_b + int_rho = -7.638e-14, checking this took 0.237 ms +2-norm of RHS = 76.6977488341855, which took 0.147 ms + +iter_count = 6, r_2norm = 6.194e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 1.540 ms, out of which F'*F took 0.512 ms; b-Ax took 3.346 ms, out of which Lap took 3.097 ms +Solving Poisson took 7.006 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.089 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.130 ms + +This SCF took 164.134 ms, scf error = 1.887e-03 +------------- +SCF iter 38 +------------- + + Chebfilt 38, in Chebyshev filtering, lambda_cutoff = 0.124911, lowerbound = -0.869267, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.136 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.865 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.875 ms +rank = 0, finding HY took 4.781 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.121 ms +Rank 0, Project_Hamiltonian used 6.815 ms +Total time for projection: 6.818 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.057 ms + first calculated eigval = -0.869243945222353 + last calculated eigval = 0.024621076799089 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86924394522235 +lambda[ 2] = -0.44109040840276 +lambda[ 3] = -0.33604147548795 +lambda[ 4] = -0.29236574700604 +lambda[ 5] = -0.15110308613371 +lambda[ 6] = -0.00789131122463 +lambda[ 7] = 0.01767790464725 +lambda[ 8] = 0.02091279095806 +lambda[ 9] = 0.02462107679909 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.899 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.915 ms + +Total time for subspace rotation: 0.916 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.276146094337 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.491 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 106.584 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.083 ms +rank = 0, Transfering density and magnetization took 0.120 ms +Etot = -18.028120305057 +Eband = -3.877483129724 +E1 = 7.689044502990 +E2 = -3.936372721421 +E3 = -5.598325270369 +Exc = -4.862351790843 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 6.162e-05 +rank = 0, Calculating/Estimating energy took 0.784 ms, Etot = -18.028120305, dEtot = 2.880e-06, dEband = 6.162e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0025802345953, which took 0.119 ms + +iter_count = 36, r_2norm = 3.614e-07, tol*||rhs|| = 7.138e-07 + +Anderson update took 9.219 ms, out of which F'*F took 3.030 ms; b-Ax took 19.813 ms, out of which Lap took 18.311 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.079 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299459, int_b + int_rho = -5.951e-14, checking this took 0.127 ms +2-norm of RHS = 76.6952707116325, which took 0.158 ms + +iter_count = 36, r_2norm = 5.898e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 9.524 ms, out of which F'*F took 3.075 ms; b-Ax took 20.031 ms, out of which Lap took 18.543 ms +Solving Poisson took 37.267 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.139 ms + +This SCF took 193.077 ms, scf error = 1.823e-03 +------------- +SCF iter 39 +------------- + + Chebfilt 39, in Chebyshev filtering, lambda_cutoff = 0.124621, lowerbound = -0.869244, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.569 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.923 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.948 ms +rank = 0, finding HY took 4.803 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.049 ms +Rank 0, Project_Hamiltonian used 6.842 ms +Total time for projection: 6.844 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.057 ms + first calculated eigval = -0.868831748959696 + last calculated eigval = 0.024717235529060 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86883174895970 +lambda[ 2] = -0.44073736578354 +lambda[ 3] = -0.33559713781839 +lambda[ 4] = -0.29199836554905 +lambda[ 5] = -0.15086496327573 +lambda[ 6] = -0.00704598904022 +lambda[ 7] = 0.01772139439305 +lambda[ 8] = 0.02130668846796 +lambda[ 9] = 0.02471723552906 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.835 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.869 ms + +Total time for subspace rotation: 0.871 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.275778712878 calculate fermi energy took 0.017 ms +rank = 0, --- Calculate rho: sum over local bands took 0.360 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.046 ms +rank = 0, Calculating density and magnetization took 107.951 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.087 ms +rank = 0, Transfering density and magnetization took 0.094 ms +Etot = -18.028134703269 +Eband = -3.874329213736 +E1 = 7.687029314902 +E2 = -3.935071133605 +E3 = -5.598971132481 +Exc = -4.862849191252 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.051e-03 +rank = 0, Calculating/Estimating energy took 0.747 ms, Etot = -18.028134703, dEtot = 4.799e-06, dEband = 1.051e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0023758634447, which took 0.127 ms + +iter_count = 36, r_2norm = 3.734e-07, tol*||rhs|| = 6.573e-07 + +Anderson update took 9.432 ms, out of which F'*F took 3.072 ms; b-Ax took 20.189 ms, out of which Lap took 18.638 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.576 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299459, int_b + int_rho = -5.329e-14, checking this took 0.096 ms +2-norm of RHS = 76.6947864721551, which took 0.128 ms + +iter_count = 24, r_2norm = 6.142e-04, tol*||rhs|| = 7.669e-04 + +Anderson update took 6.228 ms, out of which F'*F took 2.068 ms; b-Ax took 13.483 ms, out of which Lap took 12.476 ms +Solving Poisson took 25.268 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.086 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms + +This SCF took 182.820 ms, scf error = 1.348e-03 +------------- +SCF iter 40 +------------- + + Chebfilt 40, in Chebyshev filtering, lambda_cutoff = 0.124717, lowerbound = -0.868832, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.083 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.888 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.899 ms +rank = 0, finding HY took 4.915 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.142 ms +Rank 0, Project_Hamiltonian used 7.004 ms +Total time for projection: 7.007 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.038 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.054 ms + first calculated eigval = -0.868715695522036 + last calculated eigval = 0.024472492941711 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86871569552204 +lambda[ 2] = -0.44062832354567 +lambda[ 3] = -0.33547576616241 +lambda[ 4] = -0.29189157025344 +lambda[ 5] = -0.15079073017580 +lambda[ 6] = -0.00674070031919 +lambda[ 7] = 0.01774748881131 +lambda[ 8] = 0.02138238269697 +lambda[ 9] = 0.02447249294171 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.057 ms +rank = 0, subspace rotation using ScaLAPACK took 0.925 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.941 ms + +Total time for subspace rotation: 0.942 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.275671917581 calculate fermi energy took 0.029 ms +rank = 0, --- Calculate rho: sum over local bands took 0.448 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 107.699 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.132 ms +rank = 0, Transfering density and magnetization took 0.141 ms +Etot = -18.028135950742 +Eband = -3.873422688490 +E1 = 7.686503578184 +E2 = -3.934660575406 +E3 = -5.599104413059 +Exc = -4.862953949632 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.022e-04 +rank = 0, Calculating/Estimating energy took 0.776 ms, Etot = -18.028135951, dEtot = 4.158e-07, dEband = 3.022e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0030427912811, which took 0.123 ms + +iter_count = 36, r_2norm = 3.155e-07, tol*||rhs|| = 8.418e-07 + +Anderson update took 9.581 ms, out of which F'*F took 3.123 ms; b-Ax took 20.537 ms, out of which Lap took 18.988 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.252 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299460, int_b + int_rho = -4.352e-14, checking this took 0.096 ms +2-norm of RHS = 76.6939438764792, which took 0.128 ms + +iter_count = 30, r_2norm = 6.323e-04, tol*||rhs|| = 7.669e-04 + +Anderson update took 7.806 ms, out of which F'*F took 2.554 ms; b-Ax took 16.876 ms, out of which Lap took 15.588 ms +Solving Poisson took 31.513 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 189.645 ms, scf error = 1.263e-03 +------------- +SCF iter 41 +------------- + + Chebfilt 41, in Chebyshev filtering, lambda_cutoff = 0.124472, lowerbound = -0.868716, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.727 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.863 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.874 ms +rank = 0, finding HY took 4.755 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.068 ms +Rank 0, Project_Hamiltonian used 6.738 ms +Total time for projection: 6.741 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.047 ms + first calculated eigval = -0.868523536602380 + last calculated eigval = 0.024285979976748 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86852353660238 +lambda[ 2] = -0.44044884363235 +lambda[ 3] = -0.33527003472070 +lambda[ 4] = -0.29171287926557 +lambda[ 5] = -0.15066858524489 +lambda[ 6] = -0.00652652000189 +lambda[ 7] = 0.01781004904339 +lambda[ 8] = 0.02131398791586 +lambda[ 9] = 0.02428597997675 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.049 ms +rank = 0, subspace rotation using ScaLAPACK took 0.710 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.724 ms + +Total time for subspace rotation: 0.725 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.275493226596 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.347 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 106.799 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.087 ms +Etot = -18.028146110504 +Eband = -3.871910565979 +E1 = 7.685631139232 +E2 = -3.933969143285 +E3 = -5.599303122213 +Exc = -4.863111069987 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.040e-04 +rank = 0, Calculating/Estimating energy took 0.616 ms, Etot = -18.028146111, dEtot = 3.387e-06, dEband = 5.040e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0017744654598, which took 0.123 ms + +iter_count = 36, r_2norm = 2.735e-07, tol*||rhs|| = 4.909e-07 + +Anderson update took 9.165 ms, out of which F'*F took 3.042 ms; b-Ax took 19.905 ms, out of which Lap took 18.364 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.862 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299459, int_b + int_rho = -5.951e-14, checking this took 0.115 ms +2-norm of RHS = 76.6931247386659, which took 0.154 ms + +iter_count = 24, r_2norm = 6.265e-04, tol*||rhs|| = 7.669e-04 + +Anderson update took 6.143 ms, out of which F'*F took 2.021 ms; b-Ax took 13.339 ms, out of which Lap took 12.339 ms +Solving Poisson took 24.983 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.104 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.168 ms + +This SCF took 181.097 ms, scf error = 1.097e-03 +------------- +SCF iter 42 +------------- + + Chebfilt 42, in Chebyshev filtering, lambda_cutoff = 0.124286, lowerbound = -0.868524, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.048 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.872 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.883 ms +rank = 0, finding HY took 4.808 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.145 ms +Rank 0, Project_Hamiltonian used 6.873 ms +Total time for projection: 6.875 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.061 ms + first calculated eigval = -0.868399741636058 + last calculated eigval = 0.024844637322041 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86839974163606 +lambda[ 2] = -0.44033936837866 +lambda[ 3] = -0.33513640898356 +lambda[ 4] = -0.29160170345311 +lambda[ 5] = -0.15060151009182 +lambda[ 6] = -0.00606883959563 +lambda[ 7] = 0.01814274324689 +lambda[ 8] = 0.02143613527814 +lambda[ 9] = 0.02484463732204 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.064 ms +rank = 0, subspace rotation using ScaLAPACK took 0.950 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.966 ms + +Total time for subspace rotation: 0.967 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.275382050776 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.428 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 107.528 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.115 ms +rank = 0, Transfering density and magnetization took 0.124 ms +Etot = -18.028145072089 +Eband = -3.870954422448 +E1 = 7.685053586920 +E2 = -3.933557554764 +E3 = -5.599463963725 +Exc = -4.863237875781 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.187e-04 +rank = 0, Calculating/Estimating energy took 0.783 ms, Etot = -18.028145072, dEtot = 3.461e-07, dEband = 3.187e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0017754741108, which took 0.119 ms + +iter_count = 36, r_2norm = 1.932e-07, tol*||rhs|| = 4.912e-07 + +Anderson update took 9.278 ms, out of which F'*F took 3.024 ms; b-Ax took 19.825 ms, out of which Lap took 18.303 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.034 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299462, int_b + int_rho = -2.220e-14, checking this took 0.141 ms +2-norm of RHS = 76.6941989021982, which took 0.173 ms + +iter_count = 24, r_2norm = 7.244e-04, tol*||rhs|| = 7.669e-04 + +Anderson update took 6.171 ms, out of which F'*F took 2.034 ms; b-Ax took 13.459 ms, out of which Lap took 12.442 ms +Solving Poisson took 25.123 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 181.753 ms, scf error = 9.669e-04 +The last 9 occupations of kpoints #1 are (Nelectron = 8): +lambda[ 1] = -0.86839974163606, occ[ 1] = 2.00000000000000 +lambda[ 2] = -0.44033936837866, occ[ 2] = 2.00000000000000 +lambda[ 3] = -0.33513640898356, occ[ 3] = 2.00000000000000 +lambda[ 4] = -0.29160170345311, occ[ 4] = 1.99999992299460 +lambda[ 5] = -0.15060151009182, occ[ 5] = 0.00000000000000 +lambda[ 6] = -0.00606883959563, occ[ 6] = 0.00000000000000 +lambda[ 7] = 0.01814274324689, occ[ 7] = 0.00000000000000 +lambda[ 8] = 0.02143613527814, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.02484463732204, occ[ 9] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 8 (90%) = 0.000000000000000. +Occupation of state 9 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.019 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 2.099 ms +Start Calculating nonlocal forces +force_nloc = + 0.00000060001740 -0.14904273645803 -0.13243837859852 + -0.00000003062385 -0.02693702872236 -0.00028908404931 + -0.00000298503182 0.99242085102430 0.40403948059458 +force_loc = + -0.00000084017034 0.10329904932514 0.21195503711732 + -0.00000172720854 -0.01290134432522 -0.03566451300119 + -0.00000887770147 -0.89118378082067 -0.64437505414443 +Time for calculating nonlocal force components: 4.552 ms +forces_xc: + 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000236219185 -0.12332278863263 -0.09896050225969 +Time for calculating XC forces components: 1.691 ms + Cartesian force = + 0.00000516748389 -0.00985442759639 0.17809432996588 + 0.00000364980443 -0.00394911351109 0.06262407439658 + -0.00000881728832 0.01380354110749 -0.24071840436246 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.020 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 1.290364787007299 -0.000000440156968 -0.000001239171813 + -0.000000440156968 1.139834200052182 -0.010364091860864 + -0.000001239171813 -0.010364091860864 1.236392152563445 + +XC contribution to stress (GPa): + 3.088080764886560 -0.000000288014756 -0.000001078900378 + -0.000000288014756 2.928359027684711 -0.023618049474449 + -0.000001078900378 -0.023618049474449 3.021216828758561 +Time for calculating exchange-correlation stress components: 2.810 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.020 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 9.084534914676903 -0.000002149622812 -0.000022524698111 + -0.000002149622812 6.094627653800530 -0.371649567417036 + -0.000022524698111 -0.371649567417036 8.177500041319735 +Time for calculating local stress components: 4.159 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + 15.277894691595193 -0.000002037308620 -0.000004966942790 + -0.000002037308620 6.668967171703283 0.152228536980131 + -0.000004966942790 0.152228536980131 9.410424056244031 + +Kinetic contribution to stress (GPa): + -21.915896402245181 -0.000000603395682 0.000007523194336 + -0.000000603395682 -14.105378162338324 0.315568433173282 + 0.000007523194336 0.315568433173282 -18.381417239539385 +Time for calculating nonlocal+kinetic stress components: 12.296 ms + +Electronic contribution to stress (GPa): + 5.534613968913477 -0.000005078341870 -0.000021047346943 + -0.000005078341870 1.586575690850198 0.072529353261928 + -0.000021047346943 0.072529353261928 2.227723686782942 +@Driver mode: single point #1, Total energy: -18.028145 +@Driver mode: total energy in eV unit: -490.570819 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): 0.000188 -0.000000 -0.000000 0.000054 0.000002 0.000076 +Virial matrix is (Ha): -2.595587 0.000002 0.000010 + 0.000002 -0.744062 -0.034014 + 0.000010 -0.034014 -1.044743 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS D·ð¿à$Öÿÿ +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 3 +cell: 22.676714 0.000000 0.000000 + 0.000000 25.561339 0.000000 + 0.000000 0.000000 23.803574 +inverse cell 0.044098 0.000000 0.000000 + 0.000000 0.039122 0.000000 + 0.000000 0.000000 0.042010 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.273654, Rbmax_y = 15.216600, Rbmax_z = 15.289683 +rlen_ex = 70602, nxp = 41, nyp = 42, nzp = 41 +time spent on qsort: 0.108 ms. +time spent on vectorized spline interp: 0.218 ms. +Z = 1,rb_x = 8.161827,rb_y = 8.133300,rb_z = 8.169842,error = 1.232E-13,Bint = -1.0000000000001 +Z = 1,rb_x = 4.605914,rb_y = 4.591650,rb_z = 4.609921,error = 6.233E-08,Bint = -1.0000000623271 +Z = 1,rb_x = 2.827957,rb_y = 2.820825,rb_z = 2.829960,error = 2.276E-04,Bint = -0.9997724472410 +Z = 1,rb_x = 3.716935,rb_y = 3.706237,rb_z = 3.719941,error = 4.106E-07,Bint = -0.9999995893620 +Z = 1,rb_x = 3.272446,rb_y = 3.263531,rb_z = 3.274950,error = 3.092E-05,Bint = -1.0000309192653 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 8, Ncube_y = 8, Ncube_z = 8 +ityp = 0, converged in 5 iters, err_cur = 4.11E-07, TOL = 1.00E-06, rb = {3.716935, 3.706237, 3.719941}, after proj to grid rb = {4.218923, 4.173280, 4.231747} +time for finding rb using bisection: 0.323 ms. +time spent on vectorized spline interp: 0.234 ms. +Z = 6,rb_x = 8.371827,rb_y = 8.343300,rb_z = 8.379842,error = 1.388E-08,Bint = -5.9999999861221 +Z = 6,rb_x = 4.920914,rb_y = 4.906650,rb_z = 4.924921,error = 2.392E-05,Bint = -6.0000239181050 +Z = 6,rb_x = 6.646370,rb_y = 6.624975,rb_z = 6.652381,error = 2.791E-06,Bint = -6.0000027911736 +Z = 6,rb_x = 7.509099,rb_y = 7.484137,rb_z = 7.516111,error = 5.759E-08,Bint = -6.0000000575901 +Z = 6,rb_x = 7.077735,rb_y = 7.054556,rb_z = 7.084246,error = 2.707E-07,Bint = -5.9999997292851 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 1, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.077735, 7.054556, 7.084246}, after proj to grid rb = {7.383116, 7.303240, 7.405556} +time for finding rb using bisection: 0.323 ms. +SocketSCFCOUNT is 3 +Start ground-state calculation. + +Computing nearest neighbor distance (1.825 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.527365 Bohr, dy 0.521660 Bohr, dz 0.528968 Bohr) in SCF#3 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -7.9999999371833, sum_int_rho = 7.8118420333268 +PosCharge = 7.999999937183, NegCharge = -7.811842033327, scal_fac = 1.024086240230 +After scaling, int_rho = 7.9999999371833, PosCharge + NegCharge - NetCharge = 1.066e-14 +--Calculate Vref took 0.105 ms +--Calculate rho_guess took 0.532 ms + + integral of b = -7.9999999371833, + int{b} + Nelectron + NetCharge = 6.282e-08, + Esc = -26.5301365491147, + MPI_Allreduce took 0.004 ms + +Calculating b & b_ref took 2.584 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in psi-domain took 0.011 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.004 ms + +Calculating nonlocal projectors in psi-domain took 0.023 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.004 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.006 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.003 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.045 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718327, int_b + int_rho = -1.155e-14, checking this took 0.123 ms +2-norm of RHS = 77.2337794245484, which took 0.159 ms + +iter_count = 120, r_2norm = 6.666e-04, tol*||rhs|| = 7.723e-04 + +Anderson update took 32.726 ms, out of which F'*F took 10.667 ms; b-Ax took 70.278 ms, out of which Lap took 64.952 ms +Solving Poisson took 127.971 ms +rank = 0, XC calculation took 7.819 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.114 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.234 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 1.185 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.801 ms + Lanczos iter 27, eigmin = -0.819536181, eigmax = 38.222772815, err_eigmin = 6.478e-05, err_eigmax = 8.790e-03, taking 23.932 ms. +rank = 0, Lanczos took 23.947 ms, eigmin = -0.819536180581, eigmax = 38.605000543138 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.124845, lowerbound = -0.919536, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 102.157 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.983 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.997 ms +rank = 0, finding HY took 5.111 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.096 ms +Rank 0, Project_Hamiltonian used 7.249 ms +Total time for projection: 7.251 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.064 ms + first calculated eigval = -0.819649902318826 + last calculated eigval = 0.025475346627494 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.81964990231883 +lambda[ 2] = -0.45530056395262 +lambda[ 3] = -0.32589855058315 +lambda[ 4] = -0.32155308948416 +lambda[ 5] = -0.13777293357439 +lambda[ 6] = -0.00546564153628 +lambda[ 7] = 0.01803053172454 +lambda[ 8] = 0.02008471784598 +lambda[ 9] = 0.02547534662749 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.067 ms +rank = 0, subspace rotation using ScaLAPACK took 0.877 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.888 ms + +Total time for subspace rotation: 0.889 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.305130205172 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.450 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.187 ms +rank = 0, Calculating density and magnetization took 136.259 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.092 ms +Etot = -18.117258678473 +Eband = -3.844804192476 +E1 = 7.633163649626 +E2 = -3.858507018631 +E3 = -5.602914842835 +Exc = -4.836903446880 +Esc = -26.530136549115 +Entropy = -0.000000001094 +dE = 0.000e+00, dEband = 8.717e-03 +rank = 0, Calculating/Estimating energy took 0.828 ms, Etot = -18.117258678, dEtot = 2.970e-02, dEband = 8.717e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 8.9120129445281, which took 0.127 ms + +iter_count = 24, r_2norm = 2.389e-03, tol*||rhs|| = 2.465e-03 + +Anderson update took 6.489 ms, out of which F'*F took 2.087 ms; b-Ax took 14.687 ms, out of which Lap took 12.926 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 28.499 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718319, int_b + int_rho = -8.527e-14, checking this took 0.097 ms +2-norm of RHS = 74.7319000257267, which took 0.128 ms + +iter_count = 102, r_2norm = 6.226e-04, tol*||rhs|| = 7.473e-04 + +Anderson update took 26.611 ms, out of which F'*F took 8.734 ms; b-Ax took 57.417 ms, out of which Lap took 53.096 ms +Solving Poisson took 104.443 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.089 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 278.385 ms, scf error = 1.441e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.125475, lowerbound = -0.819650, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.626 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.925 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.934 ms +rank = 0, finding HY took 4.727 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.063 ms +Rank 0, Project_Hamiltonian used 6.757 ms +Total time for projection: 6.759 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.064 ms + first calculated eigval = -0.805696775930819 + last calculated eigval = 0.024576622288685 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80569677593082 +lambda[ 2] = -0.40172788081197 +lambda[ 3] = -0.29278229656840 +lambda[ 4] = -0.25649856147519 +lambda[ 5] = -0.11393831356160 +lambda[ 6] = -0.00618562028933 +lambda[ 7] = 0.01276460468304 +lambda[ 8] = 0.02257151826987 +lambda[ 9] = 0.02457662228868 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.079 ms +rank = 0, subspace rotation using ScaLAPACK took 0.896 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.910 ms + +Total time for subspace rotation: 0.911 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.047 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.240085428574 calculate fermi energy took 0.063 ms +rank = 0, --- Calculate rho: sum over local bands took 0.443 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.005 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.133 ms +rank = 0, Transfering density and magnetization took 0.159 ms +Etot = -18.089028549189 +Eband = -3.513411013460 +E1 = 7.329278739479 +E2 = -3.853261578009 +E3 = -5.700970381983 +Exc = -4.928991684995 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 1.105e-01 +rank = 0, Calculating/Estimating energy took 0.768 ms, Etot = -18.089028549, dEtot = 9.410e-03, dEband = 1.105e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 3.7431527894733, which took 0.150 ms + +iter_count = 30, r_2norm = 8.007e-04, tol*||rhs|| = 1.036e-03 + +Anderson update took 7.640 ms, out of which F'*F took 2.591 ms; b-Ax took 16.565 ms, out of which Lap took 15.325 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 33.954 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718330, int_b + int_rho = 1.954e-14, checking this took 0.137 ms +2-norm of RHS = 76.5511881185268, which took 0.186 ms + +iter_count = 96, r_2norm = 6.900e-04, tol*||rhs|| = 7.655e-04 + +Anderson update took 25.210 ms, out of which F'*F took 8.204 ms; b-Ax took 53.617 ms, out of which Lap took 49.539 ms +Solving Poisson took 98.008 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.089 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 247.186 ms, scf error = 1.323e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.124577, lowerbound = -0.805697, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.544 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.947 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.960 ms +rank = 0, finding HY took 4.747 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.054 ms +Rank 0, Project_Hamiltonian used 6.792 ms +Total time for projection: 6.794 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.054 ms + first calculated eigval = -0.853707756263018 + last calculated eigval = 0.027214257936678 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.85370775626302 +lambda[ 2] = -0.44621123199776 +lambda[ 3] = -0.34979265720904 +lambda[ 4] = -0.33135580209486 +lambda[ 5] = -0.13874793959413 +lambda[ 6] = -0.00618102292435 +lambda[ 7] = 0.01228231390363 +lambda[ 8] = 0.02463405491000 +lambda[ 9] = 0.02721425793668 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.057 ms +rank = 0, subspace rotation using ScaLAPACK took 0.897 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.951 ms + +Total time for subspace rotation: 0.952 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.314942669201 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.484 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.977 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.092 ms +Etot = -18.081238727369 +Eband = -3.962134874315 +E1 = 7.702892615770 +E2 = -3.956949188238 +E3 = -5.576560242453 +Exc = -4.825369349310 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 1.496e-01 +rank = 0, Calculating/Estimating energy took 0.947 ms, Etot = -18.081238727, dEtot = 2.597e-03, dEband = 1.496e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.5777591529334, which took 0.127 ms + +iter_count = 30, r_2norm = 3.802e-04, tol*||rhs|| = 4.365e-04 + +Anderson update took 7.778 ms, out of which F'*F took 2.586 ms; b-Ax took 16.818 ms, out of which Lap took 15.554 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 34.390 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718324, int_b + int_rho = -3.286e-14, checking this took 0.140 ms +2-norm of RHS = 75.9351731258259, which took 0.170 ms + +iter_count = 84, r_2norm = 7.041e-04, tol*||rhs|| = 7.594e-04 + +Anderson update took 21.974 ms, out of which F'*F took 7.200 ms; b-Ax took 46.924 ms, out of which Lap took 43.271 ms +Solving Poisson took 85.951 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 236.531 ms, scf error = 7.111e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.127214, lowerbound = -0.853708, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 104.257 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.894 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.905 ms +rank = 0, finding HY took 4.842 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.217 ms +Rank 0, Project_Hamiltonian used 7.015 ms +Total time for projection: 7.017 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.043 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.018 ms +rank = 0, Solve_Generalized_EigenProblem used 0.080 ms + first calculated eigval = -0.836489088071629 + last calculated eigval = 0.025037509057782 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83648908807163 +lambda[ 2] = -0.42968186716364 +lambda[ 3] = -0.32983349788247 +lambda[ 4] = -0.30376972356266 +lambda[ 5] = -0.13306259795918 +lambda[ 6] = -0.00889418402526 +lambda[ 7] = 0.00971846579061 +lambda[ 8] = 0.02170628701431 +lambda[ 9] = 0.02503750905778 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.089 ms +rank = 0, subspace rotation using ScaLAPACK took 1.155 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.179 ms + +Total time for subspace rotation: 1.180 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.287356590666 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.435 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 113.114 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.114 ms +rank = 0, Transfering density and magnetization took 0.125 ms +Etot = -18.075268180794 +Eband = -3.799548334279 +E1 = 7.574242872697 +E2 = -3.921816191390 +E3 = -5.616290631788 +Exc = -4.857932992185 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 5.420e-02 +rank = 0, Calculating/Estimating energy took 0.748 ms, Etot = -18.075268181, dEtot = 1.990e-03, dEband = 5.420e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.3010299442197, which took 0.119 ms + +iter_count = 36, r_2norm = 4.020e-05, tol*||rhs|| = 8.328e-05 + +Anderson update took 9.214 ms, out of which F'*F took 3.093 ms; b-Ax took 20.115 ms, out of which Lap took 18.613 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.295 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718331, int_b + int_rho = 3.109e-14, checking this took 0.151 ms +2-norm of RHS = 75.9408690187221, which took 0.167 ms + +iter_count = 84, r_2norm = 5.637e-04, tol*||rhs|| = 7.594e-04 + +Anderson update took 21.557 ms, out of which F'*F took 7.130 ms; b-Ax took 46.770 ms, out of which Lap took 43.257 ms +Solving Poisson took 85.098 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.117 ms + +This SCF took 247.648 ms, scf error = 6.872e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.125038, lowerbound = -0.836489, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.558 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.849 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.860 ms +rank = 0, finding HY took 4.815 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.206 ms +Rank 0, Project_Hamiltonian used 6.913 ms +Total time for projection: 6.916 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.058 ms + first calculated eigval = -0.836329896349489 + last calculated eigval = 0.023969576324811 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83632989634949 +lambda[ 2] = -0.42983499980184 +lambda[ 3] = -0.32965527103168 +lambda[ 4] = -0.30332552212416 +lambda[ 5] = -0.13338504605451 +lambda[ 6] = -0.01115570010697 +lambda[ 7] = 0.00891298211917 +lambda[ 8] = 0.01993657051689 +lambda[ 9] = 0.02396957632481 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.065 ms +rank = 0, subspace rotation using ScaLAPACK took 0.945 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.960 ms + +Total time for subspace rotation: 0.961 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.286912389224 calculate fermi energy took 0.043 ms +rank = 0, --- Calculate rho: sum over local bands took 0.512 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.044 ms +rank = 0, Calculating density and magnetization took 106.179 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.119 ms +rank = 0, Transfering density and magnetization took 0.131 ms +Etot = -18.075262274584 +Eband = -3.798291359560 +E1 = 7.573024213253 +E2 = -3.921600396918 +E3 = -5.617531315307 +Exc = -4.858990290297 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 4.190e-04 +rank = 0, Calculating/Estimating energy took 0.808 ms, Etot = -18.075262275, dEtot = 1.969e-06, dEband = 4.190e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1164089555581, which took 0.119 ms + +iter_count = 36, r_2norm = 1.730e-05, tol*||rhs|| = 3.220e-05 + +Anderson update took 9.517 ms, out of which F'*F took 3.275 ms; b-Ax took 20.117 ms, out of which Lap took 18.624 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.627 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718347, int_b + int_rho = 1.936e-13, checking this took 0.140 ms +2-norm of RHS = 75.9451251175217, which took 0.172 ms + +iter_count = 78, r_2norm = 6.130e-04, tol*||rhs|| = 7.595e-04 + +Anderson update took 19.985 ms, out of which F'*F took 6.649 ms; b-Ax took 43.316 ms, out of which Lap took 40.034 ms +Solving Poisson took 79.003 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.147 ms + +This SCF took 235.437 ms, scf error = 3.797e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.123970, lowerbound = -0.836330, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.617 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.889 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.910 ms +rank = 0, finding HY took 4.910 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.057 ms +Rank 0, Project_Hamiltonian used 6.915 ms +Total time for projection: 6.917 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.054 ms + first calculated eigval = -0.836595622793557 + last calculated eigval = 0.022678077487097 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83659562279356 +lambda[ 2] = -0.42940651485831 +lambda[ 3] = -0.32964942604722 +lambda[ 4] = -0.30323123601519 +lambda[ 5] = -0.13351203520751 +lambda[ 6] = -0.01297861559884 +lambda[ 7] = 0.00856917904322 +lambda[ 8] = 0.01804262035423 +lambda[ 9] = 0.02267807748710 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.906 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.936 ms + +Total time for subspace rotation: 0.937 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.286818103113 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.467 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.045 ms +rank = 0, Calculating density and magnetization took 108.310 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.087 ms +rank = 0, Transfering density and magnetization took 0.095 ms +Etot = -18.075345063526 +Eband = -3.797765580381 +E1 = 7.572744431208 +E2 = -3.921041186596 +E3 = -5.618157867119 +Exc = -4.859386417862 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 1.753e-04 +rank = 0, Calculating/Estimating energy took 0.966 ms, Etot = -18.075345064, dEtot = 2.760e-05, dEband = 1.753e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0566938557361, which took 0.126 ms + +iter_count = 36, r_2norm = 8.533e-06, tol*||rhs|| = 1.568e-05 + +Anderson update took 9.221 ms, out of which F'*F took 3.025 ms; b-Ax took 19.804 ms, out of which Lap took 18.316 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.934 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718321, int_b + int_rho = -6.395e-14, checking this took 0.121 ms +2-norm of RHS = 75.9458245755584, which took 0.128 ms + +iter_count = 78, r_2norm = 5.792e-04, tol*||rhs|| = 7.595e-04 + +Anderson update took 19.953 ms, out of which F'*F took 6.619 ms; b-Ax took 43.001 ms, out of which Lap took 39.769 ms +Solving Poisson took 78.440 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.095 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms + +This SCF took 235.849 ms, scf error = 2.632e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.122678, lowerbound = -0.836596, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.450 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.856 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.869 ms +rank = 0, finding HY took 4.872 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.194 ms +Rank 0, Project_Hamiltonian used 6.974 ms +Total time for projection: 6.976 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.056 ms + first calculated eigval = -0.836196499093244 + last calculated eigval = 0.021132624948771 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83619649909324 +lambda[ 2] = -0.42897201137082 +lambda[ 3] = -0.32922730305970 +lambda[ 4] = -0.30275820496957 +lambda[ 5] = -0.13324136148232 +lambda[ 6] = -0.01460171962057 +lambda[ 7] = 0.00842590013695 +lambda[ 8] = 0.01608146093987 +lambda[ 9] = 0.02113262494877 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.059 ms +rank = 0, subspace rotation using ScaLAPACK took 0.899 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.912 ms + +Total time for subspace rotation: 0.913 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.286345072065 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.411 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.076 ms +rank = 0, Calculating density and magnetization took 107.007 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.095 ms +Etot = -18.075433887801 +Eband = -3.794308017968 +E1 = 7.570605872878 +E2 = -3.919353688258 +E3 = -5.619194910470 +Exc = -4.860143791233 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 1.153e-03 +rank = 0, Calculating/Estimating energy took 0.815 ms, Etot = -18.075433888, dEtot = 2.961e-05, dEband = 1.153e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0268523738254, which took 0.119 ms + +iter_count = 36, r_2norm = 4.910e-06, tol*||rhs|| = 7.429e-06 + +Anderson update took 9.341 ms, out of which F'*F took 3.121 ms; b-Ax took 20.144 ms, out of which Lap took 18.646 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.393 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718329, int_b + int_rho = 1.155e-14, checking this took 0.099 ms +2-norm of RHS = 75.9451153776042, which took 0.123 ms + +iter_count = 72, r_2norm = 6.686e-04, tol*||rhs|| = 7.595e-04 + +Anderson update took 18.855 ms, out of which F'*F took 6.338 ms; b-Ax took 40.081 ms, out of which Lap took 37.030 ms +Solving Poisson took 73.165 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 229.680 ms, scf error = 1.929e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.121133, lowerbound = -0.836196, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.505 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.900 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.913 ms +rank = 0, finding HY took 4.859 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.121 ms +Rank 0, Project_Hamiltonian used 6.926 ms +Total time for projection: 6.929 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.094 ms + first calculated eigval = -0.835302637899948 + last calculated eigval = 0.019492296870744 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83530263789995 +lambda[ 2] = -0.42799890647856 +lambda[ 3] = -0.32827071667078 +lambda[ 4] = -0.30170575204741 +lambda[ 5] = -0.13248564979830 +lambda[ 6] = -0.01566176506661 +lambda[ 7] = 0.00876699812558 +lambda[ 8] = 0.01430130252305 +lambda[ 9] = 0.01949229687074 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.097 ms +rank = 0, subspace rotation using ScaLAPACK took 0.891 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.906 ms + +Total time for subspace rotation: 0.907 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.285292619151 calculate fermi energy took 0.026 ms +rank = 0, --- Calculate rho: sum over local bands took 0.429 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.044 ms +rank = 0, Calculating density and magnetization took 106.023 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.129 ms +rank = 0, Transfering density and magnetization took 0.139 ms +Etot = -18.075511148259 +Eband = -3.786556007241 +E1 = 7.566029642825 +E2 = -3.915691236927 +E3 = -5.620930886599 +Exc = -4.861470357163 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 2.584e-03 +rank = 0, Calculating/Estimating energy took 0.884 ms, Etot = -18.075511148, dEtot = 2.575e-05, dEband = 2.584e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0293972749138, which took 0.119 ms + +iter_count = 36, r_2norm = 3.154e-06, tol*||rhs|| = 8.133e-06 + +Anderson update took 9.424 ms, out of which F'*F took 3.076 ms; b-Ax took 20.200 ms, out of which Lap took 18.677 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.757 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718333, int_b + int_rho = 5.507e-14, checking this took 0.140 ms +2-norm of RHS = 75.9479559088442, which took 0.157 ms + +iter_count = 66, r_2norm = 7.310e-04, tol*||rhs|| = 7.595e-04 + +Anderson update took 17.561 ms, out of which F'*F took 5.690 ms; b-Ax took 37.257 ms, out of which Lap took 34.430 ms +Solving Poisson took 68.606 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.123 ms + +This SCF took 224.566 ms, scf error = 1.003e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.119492, lowerbound = -0.835303, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.603 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.819 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.828 ms +rank = 0, finding HY took 4.840 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.122 ms +Rank 0, Project_Hamiltonian used 6.830 ms +Total time for projection: 6.832 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.048 ms + first calculated eigval = -0.834280292646155 + last calculated eigval = 0.018631370854938 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83428029264615 +lambda[ 2] = -0.42702714471601 +lambda[ 3] = -0.32728574060062 +lambda[ 4] = -0.30072198523251 +lambda[ 5] = -0.13147413540315 +lambda[ 6] = -0.01549623291315 +lambda[ 7] = 0.01042118125979 +lambda[ 8] = 0.01368110290187 +lambda[ 9] = 0.01863137085494 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.051 ms +rank = 0, subspace rotation using ScaLAPACK took 0.822 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.837 ms + +Total time for subspace rotation: 0.838 ms +collect_all_lambda took: 0.039 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.284308852327 calculate fermi energy took 0.060 ms +rank = 0, --- Calculate rho: sum over local bands took 0.425 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.922 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.090 ms +Etot = -18.075529153168 +Eband = -3.778630307500 +E1 = 7.561793008535 +E2 = -3.911636164431 +E3 = -5.622466720589 +Exc = -4.862658189018 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 2.642e-03 +rank = 0, Calculating/Estimating energy took 0.688 ms, Etot = -18.075529153, dEtot = 6.002e-06, dEband = 2.642e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0152552849775, which took 0.119 ms + +iter_count = 36, r_2norm = 2.268e-06, tol*||rhs|| = 4.220e-06 + +Anderson update took 9.154 ms, out of which F'*F took 3.058 ms; b-Ax took 19.881 ms, out of which Lap took 18.394 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.055 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718323, int_b + int_rho = -4.707e-14, checking this took 0.153 ms +2-norm of RHS = 75.9610219884283, which took 0.162 ms + +iter_count = 60, r_2norm = 6.070e-04, tol*||rhs|| = 7.596e-04 + +Anderson update took 15.563 ms, out of which F'*F took 5.148 ms; b-Ax took 33.687 ms, out of which Lap took 31.137 ms +Solving Poisson took 61.646 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 216.446 ms, scf error = 7.450e-04 +The last 9 occupations of kpoints #1 are (Nelectron = 8): +lambda[ 1] = -0.83428029264615, occ[ 1] = 2.00000000000000 +lambda[ 2] = -0.42702714471601, occ[ 2] = 2.00000000000000 +lambda[ 3] = -0.32728574060062, occ[ 3] = 2.00000000000000 +lambda[ 4] = -0.30072198523251, occ[ 4] = 1.99999993718327 +lambda[ 5] = -0.13147413540315, occ[ 5] = 0.00000000000000 +lambda[ 6] = -0.01549623291315, occ[ 6] = 0.00000000000000 +lambda[ 7] = 0.01042118125979, occ[ 7] = 0.00000000000000 +lambda[ 8] = 0.01368110290187, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.01863137085494, occ[ 9] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 8 (90%) = 0.000000000000000. +Occupation of state 9 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.020 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 2.300 ms +Start Calculating nonlocal forces +force_nloc = + -0.00000022265575 -0.08730892383657 -0.11625014173059 + -0.00000003799292 -0.02890339152154 0.00252116066866 + 0.00000244486829 0.89355892145380 0.41186167337613 +force_loc = + 0.00000028587437 0.08092901784141 0.15087230600835 + -0.00000101019917 -0.00850998534794 -0.02110665482028 + 0.00000464294467 -0.81306325509587 -0.51420207760528 +Time for calculating nonlocal force components: 4.622 ms +forces_xc: + 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000166744179 -0.12396531457609 -0.02801231750158 +Time for calculating XC forces components: 1.740 ms + Cartesian force = + -0.00000252687514 0.02270773769911 0.07272751481262 + -0.00000363828585 -0.00832573317522 0.01951985638325 + 0.00000616516099 -0.01438200452389 -0.09224737119587 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.020 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 1.228311327626559 0.000000414319065 -0.000000310767268 + 0.000000414319065 1.086279881236395 0.001125694371435 + -0.000000310767268 0.001125694371435 1.205919636939021 + +XC contribution to stress (GPa): + 3.073704590443032 0.000000294332031 -0.000000323279870 + 0.000000294332031 2.939503456998144 -0.012348882986408 + -0.000000323279870 -0.012348882986408 3.040286234455746 +Time for calculating exchange-correlation stress components: 2.746 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.019 ms, time for Allreduce/Reduce: 0.001 ms + +Electrostatics contribution to stress (GPa): + 8.939261125596527 0.000003034180321 -0.000006371227181 + 0.000003034180321 5.807738255281132 -0.436047323319290 + -0.000006371227181 -0.436047323319290 7.894845186145785 +Time for calculating local stress components: 4.102 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + 14.507714754219707 0.000003335278097 -0.000008269153907 + 0.000003335278097 6.722851183523643 0.031924729623467 + -0.000008269153907 0.031924729623467 13.230956686687581 + +Kinetic contribution to stress (GPa): + -21.495511225716921 -0.000003442601086 0.000015132254263 + -0.000003442601086 -14.078020234921825 0.437212224444207 + 0.000015132254263 0.437212224444207 -19.808002962530118 +Time for calculating nonlocal+kinetic stress components: 11.757 ms + +Electronic contribution to stress (GPa): + 5.025169244542347 0.000003221189363 0.000000168593304 + 0.000003221189363 1.392072660881094 0.020740747761975 + 0.000000168593304 0.020740747761975 4.358085144758993 +@Driver mode: single point #2, Total energy: -18.075529 +@Driver mode: total energy in eV unit: -491.860205 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): 0.000171 0.000000 0.000000 0.000047 0.000001 0.000148 +Virial matrix is (Ha): -2.356671 -0.000002 -0.000000 + -0.000002 -0.652845 -0.009727 + -0.000000 -0.009727 -2.043826 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS ÁY +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 3 +cell: 22.676714 0.000000 0.000000 + 0.000000 25.561339 0.000000 + 0.000000 0.000000 23.803574 +inverse cell 0.044098 0.000000 0.000000 + 0.000000 0.039122 0.000000 + 0.000000 0.000000 0.042010 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.273654, Rbmax_y = 15.216600, Rbmax_z = 15.289683 +rlen_ex = 70602, nxp = 41, nyp = 42, nzp = 41 +time spent on qsort: 0.114 ms. +time spent on vectorized spline interp: 0.262 ms. +Z = 1,rb_x = 8.161827,rb_y = 8.133300,rb_z = 8.169842,error = 1.232E-13,Bint = -1.0000000000001 +Z = 1,rb_x = 4.605914,rb_y = 4.591650,rb_z = 4.609921,error = 6.233E-08,Bint = -1.0000000623271 +Z = 1,rb_x = 2.827957,rb_y = 2.820825,rb_z = 2.829960,error = 2.276E-04,Bint = -0.9997724472410 +Z = 1,rb_x = 3.716935,rb_y = 3.706237,rb_z = 3.719941,error = 4.106E-07,Bint = -0.9999995893620 +Z = 1,rb_x = 3.272446,rb_y = 3.263531,rb_z = 3.274950,error = 3.092E-05,Bint = -1.0000309192653 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 8, Ncube_y = 8, Ncube_z = 8 +ityp = 0, converged in 5 iters, err_cur = 4.11E-07, TOL = 1.00E-06, rb = {3.716935, 3.706237, 3.719941}, after proj to grid rb = {4.218923, 4.173280, 4.231747} +time for finding rb using bisection: 0.323 ms. +time spent on vectorized spline interp: 0.273 ms. +Z = 6,rb_x = 8.371827,rb_y = 8.343300,rb_z = 8.379842,error = 1.388E-08,Bint = -5.9999999861221 +Z = 6,rb_x = 4.920914,rb_y = 4.906650,rb_z = 4.924921,error = 2.392E-05,Bint = -6.0000239181050 +Z = 6,rb_x = 6.646370,rb_y = 6.624975,rb_z = 6.652381,error = 2.791E-06,Bint = -6.0000027911736 +Z = 6,rb_x = 7.509099,rb_y = 7.484137,rb_z = 7.516111,error = 5.759E-08,Bint = -6.0000000575901 +Z = 6,rb_x = 7.077735,rb_y = 7.054556,rb_z = 7.084246,error = 2.707E-07,Bint = -5.9999997292851 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 1, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.077735, 7.054556, 7.084246}, after proj to grid rb = {7.383116, 7.303240, 7.405556} +time for finding rb using bisection: 0.416 ms. +SocketSCFCOUNT is 4 +Start ground-state calculation. + +Computing nearest neighbor distance (1.868 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.527365 Bohr, dy 0.521660 Bohr, dz 0.528968 Bohr) in SCF#4 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -7.9999999280270, sum_int_rho = 7.8135139602620 +PosCharge = 7.999999928027, NegCharge = -7.813513960262, scal_fac = 1.023867106236 +After scaling, int_rho = 7.9999999280270, PosCharge + NegCharge - NetCharge = 3.553e-14 +--Calculate Vref took 0.128 ms +--Calculate rho_guess took 0.861 ms + + integral of b = -7.9999999280270, + int{b} + Nelectron + NetCharge = 7.197e-08, + Esc = -26.6090043428757, + MPI_Allreduce took 0.004 ms + +Calculating b & b_ref took 3.588 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.009 ms + +Finding nonlocal influencing atoms in psi-domain took 0.032 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.004 ms + +Calculating nonlocal projectors in psi-domain took 0.016 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.006 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.008 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.003 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.011 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802707, int_b + int_rho = 1.776e-14, checking this took 0.148 ms +2-norm of RHS = 78.3359966035972, which took 0.302 ms + +iter_count = 120, r_2norm = 6.891e-04, tol*||rhs|| = 7.834e-04 + +Anderson update took 32.375 ms, out of which F'*F took 10.669 ms; b-Ax took 70.462 ms, out of which Lap took 65.113 ms +Solving Poisson took 128.204 ms +rank = 0, XC calculation took 7.557 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.101 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.206 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 1.023 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.744 ms + Lanczos iter 27, eigmin = -0.755783611, eigmax = 38.206341775, err_eigmin = 1.207e-04, err_eigmax = 9.376e-03, taking 23.813 ms. +rank = 0, Lanczos took 23.824 ms, eigmin = -0.755783611044, eigmax = 38.588405193035 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.118631, lowerbound = -0.855784, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.936 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.856 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.867 ms +rank = 0, finding HY took 4.868 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.093 ms +Rank 0, Project_Hamiltonian used 6.871 ms +Total time for projection: 6.874 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.101 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.141 ms + first calculated eigval = -0.756081210511668 + last calculated eigval = 0.020204934057357 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.75608121051167 +lambda[ 2] = -0.42389941106117 +lambda[ 3] = -0.28439731443453 +lambda[ 4] = -0.28184612637228 +lambda[ 5] = -0.12343237000192 +lambda[ 6] = -0.01415921443831 +lambda[ 7] = 0.01485180908848 +lambda[ 8] = 0.01626782009076 +lambda[ 9] = 0.02020493405736 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.144 ms +rank = 0, subspace rotation using ScaLAPACK took 0.851 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.864 ms + +Total time for subspace rotation: 0.865 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.265499587858 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.421 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 131.247 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.107 ms +rank = 0, Transfering density and magnetization took 0.113 ms +Etot = -18.009499380928 +Eband = -3.492448104462 +E1 = 7.515401677839 +E2 = -3.803242433645 +E3 = -5.622403160688 +Exc = -4.849094204506 +Esc = -26.609004342876 +Entropy = -0.000000001257 +dE = 0.000e+00, dEband = 9.539e-02 +rank = 0, Calculating/Estimating energy took 0.764 ms, Etot = -18.009499381, dEtot = 2.201e-02, dEband = 9.539e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 9.5240907160280, which took 0.127 ms + +iter_count = 24, r_2norm = 2.369e-03, tol*||rhs|| = 2.635e-03 + +Anderson update took 6.206 ms, out of which F'*F took 2.047 ms; b-Ax took 13.381 ms, out of which Lap took 12.382 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 26.668 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802721, int_b + int_rho = 1.599e-13, checking this took 0.128 ms +2-norm of RHS = 78.9983789667407, which took 0.158 ms + +iter_count = 114, r_2norm = 5.693e-04, tol*||rhs|| = 7.900e-04 + +Anderson update took 29.180 ms, out of which F'*F took 9.637 ms; b-Ax took 63.563 ms, out of which Lap took 58.730 ms +Solving Poisson took 114.993 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.130 ms + +This SCF took 281.814 ms, scf error = 1.302e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.120205, lowerbound = -0.756081, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.210 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.864 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.876 ms +rank = 0, finding HY took 4.840 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.184 ms +Rank 0, Project_Hamiltonian used 6.935 ms +Total time for projection: 6.938 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.097 ms + first calculated eigval = -0.814673969881853 + last calculated eigval = 0.018404150943273 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.81467396988185 +lambda[ 2] = -0.42104177746877 +lambda[ 3] = -0.31708425439695 +lambda[ 4] = -0.30883692253805 +lambda[ 5] = -0.14492034324226 +lambda[ 6] = -0.01505209840690 +lambda[ 7] = 0.00919671648247 +lambda[ 8] = 0.01458943035290 +lambda[ 9] = 0.01840415094327 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.105 ms +rank = 0, subspace rotation using ScaLAPACK took 0.867 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.880 ms + +Total time for subspace rotation: 0.881 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.292552900186 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.426 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.073 ms +rank = 0, Calculating density and magnetization took 105.721 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.091 ms +Etot = -17.976576356703 +Eband = -3.723273826343 +E1 = 7.718050089481 +E2 = -3.871685777494 +E3 = -5.555502140723 +Exc = -4.789536193941 +Esc = -26.609004342876 +Entropy = -0.000000001240 +dE = 0.000e+00, dEband = 7.694e-02 +rank = 0, Calculating/Estimating energy took 0.794 ms, Etot = -17.976576357, dEtot = 1.097e-02, dEband = 7.694e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 2.8646954800770, which took 0.119 ms + +iter_count = 30, r_2norm = 6.791e-04, tol*||rhs|| = 7.925e-04 + +Anderson update took 7.848 ms, out of which F'*F took 2.605 ms; b-Ax took 16.817 ms, out of which Lap took 15.555 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 34.460 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802718, int_b + int_rho = 1.297e-13, checking this took 0.127 ms +2-norm of RHS = 78.6071520324695, which took 0.128 ms + +iter_count = 84, r_2norm = 7.415e-04, tol*||rhs|| = 7.861e-04 + +Anderson update took 21.460 ms, out of which F'*F took 7.091 ms; b-Ax took 46.404 ms, out of which Lap took 42.912 ms +Solving Poisson took 84.653 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms + +This SCF took 233.803 ms, scf error = 5.303e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.118404, lowerbound = -0.814674, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 107.838 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.905 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.925 ms +rank = 0, finding HY took 5.769 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.086 ms +Rank 0, Project_Hamiltonian used 7.831 ms +Total time for projection: 7.835 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.054 ms + first calculated eigval = -0.805166739929174 + last calculated eigval = 0.016588036904500 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80516673992917 +lambda[ 2] = -0.42644657517857 +lambda[ 3] = -0.31180108650792 +lambda[ 4] = -0.30301838717694 +lambda[ 5] = -0.14275305811434 +lambda[ 6] = -0.01724248845368 +lambda[ 7] = 0.00559339128667 +lambda[ 8] = 0.01279859528116 +lambda[ 9] = 0.01658803690450 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.058 ms +rank = 0, subspace rotation using ScaLAPACK took 0.737 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.751 ms + +Total time for subspace rotation: 0.752 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.286734434310 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.349 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 116.945 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.092 ms +rank = 0, Transfering density and magnetization took 0.097 ms +Etot = -17.974574491809 +Eband = -3.692865555776 +E1 = 7.679228472959 +E2 = -3.882287951331 +E3 = -5.565878487224 +Exc = -4.800099503431 +Esc = -26.609004342876 +Entropy = -0.000000001240 +dE = 0.000e+00, dEband = 1.014e-02 +rank = 0, Calculating/Estimating energy took 0.610 ms, Etot = -17.974574492, dEtot = 6.673e-04, dEband = 1.014e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4072392629055, which took 0.123 ms + +iter_count = 36, r_2norm = 5.273e-05, tol*||rhs|| = 1.127e-04 + +Anderson update took 10.219 ms, out of which F'*F took 3.172 ms; b-Ax took 20.879 ms, out of which Lap took 19.320 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.781 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802697, int_b + int_rho = -7.461e-14, checking this took 0.090 ms +2-norm of RHS = 78.6652068760576, which took 0.124 ms + +iter_count = 84, r_2norm = 6.524e-04, tol*||rhs|| = 7.867e-04 + +Anderson update took 22.265 ms, out of which F'*F took 7.332 ms; b-Ax took 47.315 ms, out of which Lap took 43.760 ms +Solving Poisson took 86.382 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.103 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.144 ms + +This SCF took 253.836 ms, scf error = 7.072e-03 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.116588, lowerbound = -0.805167, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 101.231 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.757 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.769 ms +rank = 0, finding HY took 4.723 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.985 ms +Rank 0, Project_Hamiltonian used 6.518 ms +Total time for projection: 6.520 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.052 ms + first calculated eigval = -0.808914926552510 + last calculated eigval = 0.015534424707445 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80891492655251 +lambda[ 2] = -0.42857733773211 +lambda[ 3] = -0.31537986296609 +lambda[ 4] = -0.30722343106275 +lambda[ 5] = -0.14560951101471 +lambda[ 6] = -0.01852082003283 +lambda[ 7] = 0.00384857966275 +lambda[ 8] = 0.01127878935675 +lambda[ 9] = 0.01553442470744 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.688 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.701 ms + +Total time for subspace rotation: 0.702 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.290939392526 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.336 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 108.977 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.077 ms +rank = 0, Transfering density and magnetization took 0.085 ms +Etot = -17.974737432119 +Eband = -3.720191094515 +E1 = 7.699182549433 +E2 = -3.890575351221 +E3 = -5.559559945450 +Exc = -4.794859839591 +Esc = -26.609004342876 +Entropy = -0.000000001240 +dE = 0.000e+00, dEband = 9.109e-03 +rank = 0, Calculating/Estimating energy took 0.600 ms, Etot = -17.974737432, dEtot = 5.431e-05, dEband = 9.109e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1549137939846, which took 0.123 ms + +iter_count = 36, r_2norm = 2.354e-05, tol*||rhs|| = 4.286e-05 + +Anderson update took 9.260 ms, out of which F'*F took 3.035 ms; b-Ax took 19.909 ms, out of which Lap took 18.395 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.441 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802696, int_b + int_rho = -8.527e-14, checking this took 0.090 ms +2-norm of RHS = 78.5939682639417, which took 0.119 ms + +iter_count = 66, r_2norm = 6.865e-04, tol*||rhs|| = 7.859e-04 + +Anderson update took 16.962 ms, out of which F'*F took 5.596 ms; b-Ax took 36.422 ms, out of which Lap took 33.656 ms +Solving Poisson took 66.416 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 223.311 ms, scf error = 6.225e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.115534, lowerbound = -0.808915, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 100.428 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.765 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.774 ms +rank = 0, finding HY took 4.640 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.915 ms +Rank 0, Project_Hamiltonian used 6.355 ms +Total time for projection: 6.358 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.054 ms + first calculated eigval = -0.807202977668073 + last calculated eigval = 0.015097905971400 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80720297766807 +lambda[ 2] = -0.42715741793699 +lambda[ 3] = -0.31334201670903 +lambda[ 4] = -0.30442626235072 +lambda[ 5] = -0.14474936217059 +lambda[ 6] = -0.01895170827725 +lambda[ 7] = 0.00328861926359 +lambda[ 8] = 0.01063928690779 +lambda[ 9] = 0.01509790597140 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.057 ms +rank = 0, subspace rotation using ScaLAPACK took 0.688 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.697 ms + +Total time for subspace rotation: 0.698 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.288142321484 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.334 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 108.042 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.086 ms +Etot = -17.974777186560 +Eband = -3.704257327419 +E1 = 7.685556872294 +E2 = -3.887468366810 +E3 = -5.564071277474 +Exc = -4.798612031603 +Esc = -26.609004342876 +Entropy = -0.000000001240 +dE = 0.000e+00, dEband = 5.311e-03 +rank = 0, Calculating/Estimating energy took 0.600 ms, Etot = -17.974777187, dEtot = 1.325e-05, dEband = 5.311e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0892058135755, which took 0.119 ms + +iter_count = 36, r_2norm = 1.298e-05, tol*||rhs|| = 2.468e-05 + +Anderson update took 9.565 ms, out of which F'*F took 3.031 ms; b-Ax took 19.815 ms, out of which Lap took 18.296 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.565 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802703, int_b + int_rho = -2.220e-14, checking this took 0.090 ms +2-norm of RHS = 78.6244476169899, which took 0.136 ms + +iter_count = 72, r_2norm = 6.784e-04, tol*||rhs|| = 7.862e-04 + +Anderson update took 18.843 ms, out of which F'*F took 6.165 ms; b-Ax took 40.026 ms, out of which Lap took 37.019 ms +Solving Poisson took 73.219 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.086 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.112 ms + +This SCF took 229.238 ms, scf error = 3.330e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.115098, lowerbound = -0.807203, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.718 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.735 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.743 ms +rank = 0, finding HY took 4.582 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.919 ms +Rank 0, Project_Hamiltonian used 6.269 ms +Total time for projection: 6.271 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.042 ms + first calculated eigval = -0.808352882459787 + last calculated eigval = 0.014665713413129 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80835288245979 +lambda[ 2] = -0.42803239695017 +lambda[ 3] = -0.31456390293702 +lambda[ 4] = -0.30604188273082 +lambda[ 5] = -0.14548253271055 +lambda[ 6] = -0.01942118628342 +lambda[ 7] = 0.00270308358900 +lambda[ 8] = 0.01001390613338 +lambda[ 9] = 0.01466571341313 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.046 ms +rank = 0, subspace rotation using ScaLAPACK took 0.693 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.704 ms + +Total time for subspace rotation: 0.704 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.289757900881 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.364 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.249 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.079 ms +rank = 0, Transfering density and magnetization took 0.086 ms +Etot = -17.974893426703 +Eband = -3.713982108129 +E1 = 7.693090508215 +E2 = -3.889932679020 +E3 = -5.561939834051 +Exc = -4.796869995744 +Esc = -26.609004342876 +Entropy = -0.000000001240 +dE = 0.000e+00, dEband = 3.242e-03 +rank = 0, Calculating/Estimating energy took 0.580 ms, Etot = -17.974893427, dEtot = 3.875e-05, dEband = 3.242e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0491779377750, which took 0.119 ms + +iter_count = 36, r_2norm = 7.400e-06, tol*||rhs|| = 1.360e-05 + +Anderson update took 9.220 ms, out of which F'*F took 3.029 ms; b-Ax took 19.743 ms, out of which Lap took 18.260 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.166 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802687, int_b + int_rho = -1.794e-13, checking this took 0.090 ms +2-norm of RHS = 78.6154209554737, which took 0.119 ms + +iter_count = 72, r_2norm = 7.181e-04, tol*||rhs|| = 7.862e-04 + +Anderson update took 18.431 ms, out of which F'*F took 6.192 ms; b-Ax took 39.783 ms, out of which Lap took 36.803 ms +Solving Poisson took 72.285 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.104 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.141 ms + +This SCF took 225.264 ms, scf error = 2.689e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.114666, lowerbound = -0.808353, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.925 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.738 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.745 ms +rank = 0, finding HY took 4.609 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.924 ms +Rank 0, Project_Hamiltonian used 6.335 ms +Total time for projection: 6.338 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.044 ms + first calculated eigval = -0.807845350238507 + last calculated eigval = 0.014249340763362 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80784535023851 +lambda[ 2] = -0.42749698306178 +lambda[ 3] = -0.31397260310566 +lambda[ 4] = -0.30533355415786 +lambda[ 5] = -0.14520381955526 +lambda[ 6] = -0.01987670479689 +lambda[ 7] = 0.00232821134610 +lambda[ 8] = 0.00936349264852 +lambda[ 9] = 0.01424934076336 diff --git a/tests/test_socket.py b/tests/test_socket.py index 0b06584..0a70e0c 100644 --- a/tests/test_socket.py +++ b/tests/test_socket.py @@ -153,3 +153,22 @@ def test_socket_read_diff_cell(): assert np.isclose(r_img.positions, p_img.positions, 1.0e-4).all() assert np.isclose(r_img.cell, p_img.cell, 1.0e-4).all() assert np.isclose(cell0 * ratios[i], p_img.cell, 1.0e-4).all() + + +def test_socket_incomplete(): + """Test an incomplete socket calculation output + The test sample is problematic, but for the purpose of demonstrating + reading incomplete files should be enough + """ + from sparc.io import read_sparc + + bundle = test_output_dir / "H2O_socket_incomplete.sparc" + parsed_images = read_sparc(bundle, ":") + assert len(parsed_images) == 4 + for i in range(3): + assert parsed_images[i].get_potential_energy() is not None + assert parsed_images[i].get_forces() is not None + with pytest.raises(Exception): + parsed_images[3].get_potential_energy() + with pytest.raises(Exception): + parsed_images[3].get_forces()