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==================================================
* *
* Welcome to LAUTREC, The LAUsanne Total *
* REal to Complex energy package *
* *
* Version 3.129 *
* *
* Preconditioned Orthonormalisation *
* Distributed (Norb x Norb) matrix algebra *
* Thermostats on ions and electrons *
* G-space KB pseudopotentials *
* *
* Written by A. De Vita, IRRMA Lausanne *
* ([email protected]) *
* *
* Optimized by R. Richter, CRAY/SGI Gland *
* ([email protected]) *
* *
==================================================
PARALLEL CAR-PARRINELLO RUN USING
64 PE'S
Timmings in [seconds] Memory in [Mbytes]
Info (15:27:50.476) : Start (1) (2) (3) (1) (2)
Summary of k-points distribution
4 4 4 4
0 0 0 0
4 4 4 4
*-* 5 5 5 0 1 0
*-* 6 6 6 1 1 0
*-* 7 7 7 2 1 0
*-* 8 8 8 3 1 0
*-* 9 9 9 0 2 0
*-* 10 10 10 1 2 0
*-* 11 11 11 2 2 0
*-* 12 12 12 3 2 0
*-* 13 13 13 0 3 0
*-* 14 14 14 1 3 0
*-* 15 15 15 2 3 0
*-* 16 16 16 3 3 0
*-* 1 1 1 0 0 0
*-* 2 2 2 1 0 0
*-* 3 3 3 2 0 0
*-* 4 4 4 3 0 0
*-* 58 58 10 1 2 0
*-* 59 59 11 2 2 0
*-* 33 33 1 0 0 0
*-* 17 17 1 0 0 0
*-* 60 60 12 3 2 0
*-* 34 34 2 1 0 0
*-* 18 18 2 1 0 0
*-* 61 61 13 0 3 0
*-* 35 35 3 2 0 0
*-* 19 19 3 2 0 0
*-* 62 62 14 1 3 0
*-* 36 36 4 3 0 0
*-* 20 20 4 3 0 0
*-* 63 63 15 2 3 0
*-* 37 37 5 0 1 0
*-* 21 21 5 0 1 0
*-* 64 64 16 3 3 0
*-* 22 22 6 1 1 0
*-* 49 49 1 0 0 0
*-* 38 38 6 1 1 0
*-* 23 23 7 2 1 0
*-* 50 50 2 1 0 0
*-* 39 39 7 2 1 0
*-* 40 40 8 3 1 0
*-* 24 24 8 3 1 0
*-* 41 41 9 0 2 0
*-* 25 25 9 0 2 0
*-* 51 51 3 2 0 0
*-* 42 42 10 1 2 0
*-* 26 26 10 1 2 0
*-* 52 52 4 3 0 0
*-* 43 43 11 2 2 0
*-* 27 27 11 2 2 0
*-* 53 53 5 0 1 0
*-* 44 44 12 3 2 0
*-* 28 28 12 3 2 0
*-* 54 54 6 1 1 0
*-* 45 45 13 0 3 0
*-* 29 29 13 0 3 0
*-* 55 55 7 2 1 0
*-* 46 46 14 1 3 0
*-* 30 30 14 1 3 0
*-* 56 56 8 3 1 0
*-* 47 47 15 2 3 0
*-* 31 31 15 2 3 0
*-* 57 57 9 0 2 0
*-* 48 48 16 3 3 0
*-* 32 32 16 3 3 0
***** ab-initio molecular dynamics *****
nbeg= -6 nomore= 5 iprint=100000
reads from wvfn100000 writes on wvfn100000
factem= 315785.18
time step = 6.0000
parameters for electron dynamics:
emass= 300.00
ecutmass = 10.00
verlet algorithm for electron dynamics
orthog. with lagrange multipliers: eps= 0.10E-11 max=100
electron dynamics with newton equations
ions are allowed to move
ion dynamics with steepest descent
constant volume molecular dynamics
input parameters from inp20 have been read
RW_INP10: k-points set in reduced coords
1 -0.25000000 0.12500000 0.12500000 wkpt = 0.06250000
2 -0.25000000 0.12500000 0.37500000 wkpt = 0.06250000
3 0.25000000 0.12500000 0.12500000 wkpt = 0.06250000
4 0.25000000 0.12500000 0.37500000 wkpt = 0.06250000
RW_INP10: 1 symmetry matrices
1 0 0
0 1 0
0 0 1
SPIN UNPOLARIZED CALCULATION (mspin=1)
sum over filling factors of non empty states = 320.00
exchange-correlation model: GGA PBEsol
dsn sig1 sig2 pmass psp lw lloc tnlcc ngau nang
Ca 1.60 0.30 6.00 1 2 0 0 1024 16
Ba 1.60 0.30 6.00 1 2 0 0 1024 16
Ti 1.60 0.30 6.00 1 2 0 0 1024 16
OO 1.60 0.20 6.00 1 1 0 0 1024 16
# of electrons= 320.00 # of states= 160
occupation numbers:
all equal to 2.0
net charge in the cell: 0.00
# of atomic species= 4
is na zv wrc1 rc1 wrc2 rc2
atomic mass : 6.0000
atomic coordinates:
0.3053 5.1890 -0.4373
0.3053 0.0006 4.7523
7.5283 5.2946 -0.0740
7.5283 -0.1049 5.1157
atomic mass : 6.0000
atomic coordinates:
14.8279 5.2058 -0.0328
14.8279 -0.0162 5.1568
22.4166 5.1911 -0.0319
22.4166 -0.0015 5.1577
atomic mass : 6.0000
atomic coordinates:
3.8437 0.0684 -0.2516
3.8437 5.1212 4.9380
10.9743 -0.0196 -0.0406
10.9743 5.2092 5.1490
18.6152 0.0032 -0.0631
18.6152 5.1864 5.1265
26.2327 0.0438 -0.1529
26.2327 5.1458 5.0367
atomic mass : 6.0000
atomic coordinates:
0.3197 0.6066 0.2331
0.3197 4.5831 5.4227
7.4147 -0.5800 0.0283
7.4147 5.7697 5.2179
14.8148 0.1418 -0.0057
14.8148 5.0478 5.1839
22.4158 -0.1281 0.0031
22.4158 5.3177 5.1927
4.2666 2.0930 3.1852
4.2666 3.0966 8.3748
3.4164 7.2423 2.1574
3.4164 8.3266 7.3470
10.6703 2.3996 2.8609
10.6703 2.7901 8.0505
11.1579 7.5957 2.4652
11.1579 7.9732 7.6548
18.6965 2.6139 2.5834
18.6965 2.5757 7.7731
18.5445 7.8008 2.6201
18.5445 7.7681 7.8097
26.0373 2.5548 2.7055
26.0373 2.6348 7.8951
26.5656 7.7307 2.6198
26.5656 7.8381 7.8094
Opening PAW dataset in DATAPAWCa
chemical symbol Ca
nuclear charge 20.00
core charge 10.00
valence charge 10.00
total charge 0.00
number of core states 3
number of valence states 5
exchange-correlation model 8 LDA CA Perdew/Wang 1991
scalar-relativistic mode
parameters radial mesh 3421 1.005000 0.312500E-05
Effective raugm = 3.00270449 2763
-> Partial waves:
1 0 4 -1.721059579847
2 0 7 -0.142009943400
1 1 5 -1.028447681569
2 1 8 -0.052884031701
1 2 6 -0.078394202813
2 2 0 1.000000000000
-> Other parameters from input file:
1 1.5 6 0.1
1 -2.
3. 0.3
END READ
Opening PAW dataset in DATAPAWBa
chemical symbol Ba
nuclear charge 56.00
core charge 46.00
valence charge 8.00
total charge 2.00
number of core states 9
number of valence states 6
exchange-correlation model 8 LDA CA Perdew/Wang 1991
scalar-relativistic mode
parameters radial mesh 3627 1.005000 0.111607E-05
Effective raugm = 3.21283297 2983
-> Partial waves:
1 0 11 -1.698741945070
2 0 14 -0.454098508254
1 1 12 -1.141912235617
2 1 15 -0.326055198828
1 2 13 -0.478527361747
2 2 0 1.000000000000
-> Other parameters from input file:
1 1.7 6 0.1
1 -3.
3.2 0.3
END READ
Opening PAW dataset in DATAPAWTi
chemical symbol Ti
nuclear charge 22.00
core charge 10.00
valence charge 10.00
total charge 2.00
number of core states 3
number of valence states 5
exchange-correlation model 3 LDA CA Perdew/Zunger 1980
scalar-relativistic mode
parameters radial mesh 3439 1.005000 0.284091E-05
Effective raugm = 2.50782287 2746
-> Partial waves:
1 0 4 -2.875975119795
2 0 0 0.000000000000
1 1 5 -2.012508629931
2 1 0 0.000000000000
1 2 6 -0.732253419780
2 2 0 0.500000000000
-> Other parameters from input file:
1 1.5 6 0.1
1 -2.73
2.5 0.3
END READ
Opening PAW dataset in DATAPAWOO
chemical symbol O
nuclear charge 8.00
core charge 2.00
valence charge 6.00
total charge 0.00
number of core states 1
number of valence states 2
exchange-correlation model 3 LDA CA Perdew/Zunger 1980
scalar-relativistic mode
parameters radial mesh 3237 1.005000 0.781250E-05
Effective raugm = 2.20090557 2517
-> Partial waves:
1 0 2 -0.872910293860
2 0 0 2.500000000000
1 1 3 -0.338038301013
2 1 0 2.500000000000
-> Other parameters from input file:
1 1.3 6 0.1
1 -1.52
2.2 0.2
END READ
nqmax = 164 nqmax2 = 319 dqq = 5.000000000000000E-002
Radius for PS core = 3.15626319247000
Radius for PS potential = 3.00270448845000
Using radius = 3.15626319247000
Total PS core density (radial) = 0.125222487555 21.873313465552
Radius for PS core = 5.81633613696000
Radius for PS potential = 3.21283297277000
Using radius = 5.81633613696000
Total PS core density (radial) = 2.742829493681 43.484918300605
Radius for PS core = 2.78473680647000
Radius for PS potential = 2.50782286735000
Using radius = 2.78473680647000
Total PS core density (radial) = 0.039853158503 18.813858171007
Radius for PS core = 2.41967246891000
Radius for PS potential = 2.20090557104000
Using radius = 2.41967246891000
Total PS core density (radial) = 0.010134361447 7.567447924679
=== SUBROUTINE index_paw ===
is ngh nlm nw lq lg nqlm
1 18 9 171 4 8 25
2 18 9 171 4 8 25
3 18 9 171 4 8 25
4 8 4 36 2 4 9
tiling read from file tilin.dat
SUMMARY OF DATA DISTRIBUTION
ikpt = 0 istwfk = 1 NG = 6239 6232 6232 6232 6243 6236 6243 6237 6237 6237 6234 6234 6234 6237 6230 6230
ikpt = 1 istwfk = 0 NG = 1561 1560 1554 1560 1557 1561 1560 1560 1551 1551 1557 1553 1556 1556 1557 1555
ikpt = 2 istwfk = 0 NG = 1557 1560 1560 1558 1558 1559 1558 1559 1558 1558 1557 1557 1558 1558 1558 1558
ikpt = 3 istwfk = 0 NG = 1561 1560 1554 1560 1557 1561 1560 1560 1551 1551 1557 1553 1556 1556 1557 1555
ikpt = 4 istwfk = 0 NG = 1557 1560 1560 1558 1558 1559 1558 1559 1558 1558 1557 1557 1558 1558 1558 1558
initialization for density force program
ibrav= 0 pgind= 1 alat= 1.000 omega= 3176.8138 mesh= 192 64 64
ecut= 60.0 ryd gcut= 6.08 ng= 6239 gcutw= 1.52
nl: ngh= 27
Real primitive vectors (atomic units):
29.48911517 0.00000000 0.00000000
0.00000000 10.37922696 0.00000000
0.00000000 0.00000000 10.37922696
Recip primitive vectors (tpiba units):
0.03391082 0.00000000 0.00000000
0.00000000 0.09634629 0.00000000
0.00000000 0.00000000 0.09634629
Subroutine GAUNT: ngatot = 2239
ngamax = 9
nze = 10
Non-zero elements for Hartree matrix: 3545
Non-zero elements for Hartree matrix: 3545
Non-zero elements for Hartree matrix: 3545
Non-zero elements for Hartree matrix: 240
QPREP, Non-zero elements: 354
QPREP, Non-zero elements: 354
QPREP, Non-zero elements: 354
QPREP, Non-zero elements: 51
Gaussian norms 1.60000000000000 0.300000000000000
0 0.55096639 83.58364201
1 0.14348083 619.13808894
2 0.02241888 2751.72483974
3 0.00250211 8735.63441187
4 0.00021720 21569.46768363
Total PS core density (G-space) = 0.125222487555
Total PS core density (G-space) = 2.742829493681
Total PS core density (G-space) = 0.039853158503
Total PS core density (G-space) = 0.010134361447
SUMMARY OF COLUMN DISTRIBUTION
NODE: 1 n. of col.: 129 32 32 32 32
NODE: 2 n. of col.: 128 32 33 32 33
NODE: 3 n. of col.: 128 32 33 32 33
NODE: 4 n. of col.: 128 32 32 32 32
NODE: 5 n. of col.: 130 32 32 32 32
NODE: 6 n. of col.: 128 32 32 32 32
NODE: 7 n. of col.: 130 32 32 32 32
NODE: 8 n. of col.: 130 32 32 32 32
NODE: 9 n. of col.: 130 31 32 31 32
NODE: 10 n. of col.: 130 31 32 31 32
NODE: 11 n. of col.: 128 32 32 32 32
NODE: 12 n. of col.: 128 32 32 32 32
NODE: 13 n. of col.: 128 32 33 32 33
NODE: 14 n. of col.: 130 32 32 32 32
NODE: 15 n. of col.: 128 32 32 32 32
NODE: 16 n. of col.: 128 32 32 32 32
Minimum possible value of mgz = 13
Optimal (and used) value of mgz = 13
SUMMARY OF FFT COMMUNICATION WORKLOAD
Grid points to communicate during X -> Y
NODE: 1 n. of grid points:23220 5760 5760 5760 5760
NODE: 2 n. of grid points:23040 5760 5940 5760 5940
NODE: 3 n. of grid points:23040 5760 5940 5760 5940
NODE: 4 n. of grid points:23040 5760 5760 5760 5760
NODE: 5 n. of grid points:23400 5760 5760 5760 5760
NODE: 6 n. of grid points:23040 5760 5760 5760 5760
NODE: 7 n. of grid points:23400 5760 5760 5760 5760
NODE: 8 n. of grid points:23400 5760 5760 5760 5760
NODE: 9 n. of grid points:23400 5580 5760 5580 5760
NODE: 10 n. of grid points:23400 5580 5760 5580 5760
NODE: 11 n. of grid points:23040 5760 5760 5760 5760
NODE: 12 n. of grid points:23040 5760 5760 5760 5760
NODE: 13 n. of grid points:23040 5760 5940 5760 5940
NODE: 14 n. of grid points:23400 5760 5760 5760 5760
NODE: 15 n. of grid points:23040 5760 5760 5760 5760
NODE: 16 n. of grid points:23040 5760 5760 5760 5760
Grid points to communicate during Y -> Z
NODE: 1 n. of grid points: 0 0
NODE: 2 n. of grid points: 0 0
NODE: 3 n. of grid points: 0 0
NODE: 4 n. of grid points: 0 0
NODE: 5 n. of grid points: 0 0
NODE: 6 n. of grid points: 0 0
NODE: 7 n. of grid points: 0 0
NODE: 8 n. of grid points: 0 0
NODE: 9 n. of grid points: 0 0
NODE: 10 n. of grid points: 0 0
NODE: 11 n. of grid points: 0 0
NODE: 12 n. of grid points: 0 0
NODE: 13 n. of grid points: 0 0
NODE: 14 n. of grid points: 0 0
NODE: 15 n. of grid points: 0 0
NODE: 16 n. of grid points: 0 0
start reading disk 100000
Done reading grid data
ikpt 1 -> 1561 1561 1561
ikpt 2 -> 1557 1557 1557
ikpt 3 -> 1561 1561 1561
ikpt 4 -> 1557 1557 1557
Done parsing grid data
Done reading old wvfns
Done transfer of coefficients
reading of wvfn files completed
NEIGLIS: Total number of pairs, range = 8688 16.0000000000000
NHIG: 160 160 160 160
Info (15:27:56.807) : Initialization 6.331 6.331 6.331 [s] 0.420 0.420 [Mb]
starting md basic loop
subroutine rhoofr: total integrated electronic density for mspin= 1
in g-space = 247.4520799794 in r-space = 247.4520799794
VOFRHO: -1.000000000000001998 0.000000000000000167
Vofrho checksum: -201.112623722064 12.034257867703 259.486337847096
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
Entering field_paw
-> LOW: 160 160 160 160
Done parallel transport!
VDAG: 4.855308860481103E-003
VDAG: 4.856348902930900E-003
Done parallel transport!
VDAG: 1.525764859290700E-003
VDAG: 1.525760296024051E-003
Total augmented charge = 18.1856308332914
*** Wannier centers ***
-> ikpar, ispin: 1 1
-13.60613596 -13.60943273 13.77126062 13.77373624 -13.95511366
-13.96036700 14.12639082 14.11472689 -8.12417714 -8.12561795
-7.78049620 -7.79078051 -14.69483486 -14.69073853 -14.63423978
-14.64456941 -14.65687040 -14.66018690 -14.66542759 -14.66368068
-6.01735927 -6.01333363 -6.37773442 -6.36938499 -11.42335655
-11.58344384 -11.58994136 -0.38489755 -0.38921098 -11.43135881
11.81096606 11.78767626 -11.28495415 -0.28692506 -0.28840304
1.01913645 -10.15536271 -10.15025447 -4.10639948 -7.11365439
-7.10184306 -7.05906861 -7.06187412 -7.07020324 -7.07173857
1.00851815 6.72269892 -4.07434571 -11.28727908 -10.31560823
6.73832838 -10.30708136 10.02739111 0.89119445 0.89239399
8.12735598 8.13709168 8.11885909 -7.07656765 -7.07716234
8.11983359 -2.28315937 10.06306734 6.94079810 6.94291375
-2.32071627 11.38947145 0.38219746 11.39214957 11.34089844
11.32210097 0.37454288 -10.46057127 0.27536361 4.90461049
7.39249064 7.41333453 11.12572993 11.13205995 11.18477377
11.16520872 -10.46276394 10.50857022 10.96621701 0.29509409
2.78668067 2.79276772 4.88840387 7.46014714 0.30954800
10.97098108 10.53852930 10.56709237 10.57018616 10.98099584
-3.67349001 -3.67061478 7.49337425 0.30263496 10.97654116
0.30514148 10.72050757 10.64648391 -3.60341078 -3.57964109
7.53143990 7.53078245 -10.95841542 -10.94839594 10.68667115
-3.48458833 -10.93949510 -10.93477553 -3.45852423 7.52806215
3.37399634 3.62889773 3.61370225 4.29712245 4.07841193
-3.42738853 4.04902327 -3.41747519 3.48115993 -2.79542035
4.19984940 -2.98286887 3.83253040 4.27431741 3.41252143
-2.90744253 -2.94845046 10.67761744 -2.83360696 -2.93259398
4.23929284 3.44727013 3.85493230 3.84026183 3.84635748
-10.77972994 -10.80472704 3.43664726 -2.84980860 -10.79971735
4.25340141 7.52850636 -10.79050274 -10.87632372 3.43411184
4.25532218 -2.84710057 -3.24739621 -3.26389235 -3.25263927
0.30605359 -10.87157517 -10.87423143 -3.25888082 -10.87373539
-> ikpar, ispin: 2 1
14.11906536 13.77105293 -13.60592250 13.77216359 14.11427278
-13.95222115 -13.95492854 -13.60709104 -6.01432757 -6.01594481
-7.79303378 -7.78837148 -8.12625590 -8.12686824 -6.36958520
-6.37250617 -14.68962905 -14.68777054 -14.64631445 -14.65108103
-14.67214772 -14.66832081 -14.65903848 -14.66254541 -7.09687023
-7.05677615 -7.05766363 -7.08681513 -7.06944417 -7.08145881
-7.07898341 -7.07035457 11.79697786 11.78737583 10.03748068
8.13478308 8.13113717 6.72643440 6.73320820 10.05213311
6.94220893 6.94129718 8.11944831 8.11989330 -0.38701983
-0.38873526 -11.58021109 -11.58265806 1.01193002 1.01634045
11.33021159 11.33851940 11.39180044 11.39084139 -10.15736401
-10.15960378 -0.28714137 -0.28764842 0.89203664 0.89145155
7.40570584 7.41595610 10.50999279 10.52213548 10.56720058
10.56819099 11.13534719 -11.43413542 -11.43132467 7.43626959
11.14001250 -4.07610233 -4.08926496 -10.30788457 -10.30506045
10.66784053 10.68211100 10.71385424 11.15995262 11.14836332
10.69915998 7.46350356 4.89314364 4.89901827 0.36541232
2.79251390 0.35599869 -3.67309738 -3.67208732 -11.28635724
0.33178090 -11.28718006 10.98341483 -10.46140765 -10.46064528
-2.30809368 2.79526137 -2.29286593 0.29373659 0.31520354
0.29798157 7.53087929 7.53061600 10.96616209 10.96347160
0.30539178 10.98104217 -3.59762115 -3.58817824 4.06307314
4.07508947 3.62084612 3.61415084 -10.94892339 -10.94512613
-10.93842938 -10.94101941 -2.80067704 -2.81552069 -2.97417867
-2.96058540 -2.92618053 -2.93950082 3.82890072 3.83292601
7.52785189 3.85824457 4.21493778 -3.45762127 3.85413962
-3.44233072 -3.42861131 4.23178701 -10.78979055 4.27318015
3.46280792 3.40880174 -3.24444537 3.44975407 7.52802607
-2.84797653 -3.24741170 -10.79420065 -10.87731604 -10.80125227
4.26181864 3.42478941 3.42969644 3.43508337 0.30612066
-10.87641490 -10.87052083 4.25608842 -2.84710193 -3.26633809
4.25802847 -3.43567108 -3.26375881 -10.79828121 -10.87148297
Constrained D, D = 0.00000000
EV contribution to the polarization
0.278910E-02 0.278905E-02 -0.161521E-02 -0.161521E-02 0.244364E-03
0.244365E-03 -0.279685E-03 -0.279684E-03 -0.127126E-02 -0.127074E-02
-0.624702E-02 -0.624683E-02 0.801122E-04 0.801350E-04 0.473885E-02
0.473917E-02 -0.339275E-03 -0.339224E-03 0.346871E-03 0.346860E-03
0.219460E-03 0.219439E-03 -0.989705E-04 -0.989614E-04 -0.461299E-03
-0.461289E-03 0.293299E-03 0.293274E-03 0.434227E-04 0.434505E-04
-0.480062E-03 -0.480068E-03 -0.873768E-04 -0.873790E-04 -0.616807E-05
-0.617621E-05 0.343556E-03 0.343561E-03 0.290215E-04 0.290225E-04
UUUU 1 2 -0.2358842E+03 -0.2358760E+03
UUUU 2 2 -0.2358807E+03 -0.2358743E+03
POL_TOT = 0.1519249E-01 0.2214541E-01
*** Max(well) stress ***
0.00000046 0.00000000 0.00000000
0.00000000 -0.00000046 0.00000000
0.00000000 0.00000000 -0.00000046
*** Aug(mentation) stress ***
0.00097946 0.00000000 -0.00001372
0.00000000 0.00057051 0.00000000
-0.00001372 0.00000000 0.00053870
IIII -0.60096216E-04 0.00000000E+00 0.45650564E-06 -0.35155077E-02 0.15192492E-01
Total free energy = -2346.30477298340111 a.u.
Total energy = -2346.30477298340111 a.u.
Entropy (-TS) = 0.00000000000000 a.u.
Total Kinetic energy = 1325.20397133176994 a.u.
-> PS = 264.93418125831982 a.u.
-> Local = 1060.26979007345017 a.u.
Total Hartree energy = -2223.09904854772230 a.u.
-> PS = 1978.21966857314214 a.u.
-> Local = -4201.31871712086468 a.u.
-> TEST = 1976.43528582501926 a.u.
Total XC energy = -1448.10876017422765 a.u.
-> PS = -120.98981588930495 a.u.
-> Local = -1327.11894428492269 a.u.
Total Vps energy = -0.30093559322151 a.u.
-> PS = 208.14801249680031 a.u.
-> Local = 208.44894809002182 a.u.
LDA+U energy = 0.00000000000000 a.u.
correction for charged cells = 0.00000000000000 a.u.
Total charge density = 320.00000000000045
-> PS = 247.45207997939332
-> Augmented = 72.54792002060715
*** TOTAL stress (before) ***
-0.000498749641 0.000000000039 -0.000005491856
0.000000000039 -0.000441271321 0.000000000161
-0.000005490392 0.000000000161 -0.000416255250
*** TOTAL stress (symm) ***
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
*** Coordinates and forces ***
1 1 0.30534889 5.18897805 -0.43732040 -0.000076911246 -0.000363028520 0.000329481786
1 2 0.30534678 0.00063601 4.75229348 -0.000076814114 0.000363002074 0.000329537487
1 3 7.52833149 5.29455041 -0.07396406 -0.000130867216 0.000734417997 0.001994944344
1 4 7.52833272 -0.10493672 5.11565456 -0.000130833971 -0.000734344861 0.001994327752
2 1 14.82788577 5.20581723 -0.03283559 0.000008856784 -0.000349351294 -0.000514117640
2 2 14.82788682 -0.01620561 5.15678175 0.000008824438 0.000349551776 -0.000514990054
2 3 22.41655775 5.19111904 -0.03193078 0.000303766156 -0.000091213266 -0.000334478002
2 4 22.41655773 -0.00150542 5.15768086 0.000303759057 0.000091239108 -0.000334163630
3 1 3.84367839 0.06844109 -0.25156375 -0.000639509014 0.001526686445 -0.005598279618
3 2 3.84368789 5.12117212 4.93804802 -0.000639960622 -0.001526668397 -0.005598080614
3 3 10.97430333 -0.01955553 -0.04064832 -0.002617073854 -0.001884882657 -0.003748252492
3 4 10.97430799 5.20916871 5.14897657 -0.002616633226 0.001884580984 -0.003751591852
3 5 18.61515973 0.00320857 -0.06308280 0.000542460416 0.000159899150 -0.001147805143
3 6 18.61516521 5.18640576 5.12652775 0.000542113895 -0.000159936468 -0.001147035038
3 7 26.23265197 0.04381144 -0.15288561 0.002913734803 0.002280718980 -0.004620596639
3 8 26.23265925 5.14580276 5.03672809 0.002913788299 -0.002280722763 -0.004620619769
4 1 0.31967020 0.60655831 0.23309907 -0.000024009158 -0.001211904842 0.000019735994
4 2 0.31966784 4.58305459 5.42271308 -0.000023497764 0.001211990936 0.000019707763
4 3 7.41465481 -0.58004113 0.02832871 -0.000080781434 0.001290590521 0.000008467041
4 4 7.41465241 5.76965532 5.21794079 -0.000081615721 -0.001290470597 0.000008909060
4 5 14.81475619 0.14181141 -0.00569278 -0.000041998752 -0.000768376535 0.001271377007
4 6 14.81476060 5.04780298 5.18391850 -0.000041944377 0.000768206475 0.001271836318
4 7 22.41576845 -0.12806936 0.00312482 -0.000272712694 -0.000254038569 0.000371902954
4 8 22.41576786 5.31768323 5.19273802 -0.000272934854 0.000253983255 0.000371854547
4 9 4.26662829 2.09299874 3.18523524 -0.000664481141 0.004068389763 0.001201795951
4 10 4.26662653 3.09661396 8.37484830 -0.000664420533 -0.004068366154 0.001201823581
4 11 3.41638644 7.24226497 2.15735955 0.000601882435 -0.002218869686 0.003340032487
4 12 3.41638999 8.32657574 7.34697400 0.000601695391 0.002218841213 0.003340000091
4 13 10.67027693 2.39955235 2.86089803 0.000559616060 0.001833257078 -0.001179142978
4 14 10.67027159 2.79007018 8.05050421 0.000559849376 -0.001835489253 -0.001177233542
4 15 11.15793279 7.59565509 2.46522915 -0.000421596122 0.001154088062 0.002010931309
4 16 11.15793334 7.97317690 7.65483376 -0.000421648284 -0.001151720554 0.002013344830
4 17 18.69654067 2.61387955 2.58343731 -0.000399461211 0.000778338531 0.000665868511
4 18 18.69653976 2.57573447 7.77305056 -0.000399441481 -0.000778810326 0.000666330056
4 19 18.54450381 7.80077572 2.62011134 -0.000313428927 -0.000967377720 0.000543597162
4 20 18.54450462 7.76806442 7.80972415 -0.000313476277 0.000967839764 0.000544101199
4 21 26.03727727 2.55481801 2.70545217 0.000239488306 0.000725245224 0.001704705388
4 22 26.03727600 2.63479485 7.89506630 0.000239515688 -0.000725314042 0.001704727387
4 23 26.56559075 7.73072874 2.61976151 -0.000273687533 -0.001142131975 0.001521437210
4 24 26.56559081 7.83811192 7.80937491 -0.000273705366 0.001142203331 0.001521517632
NEIGLIS: Total number of pairs, range = 8688 16.0000000000000
EEEE 1 0.000000000008 0.000000000000 -2346.304772526895 -2346.304772526895 -2346.304772526891 0.000000000000 0.1519249E-01
Info (15:28:18.513) : Iteration 1 21.667 21.667 27.998 [s] 0.420 0.420 [Mb]
subroutine rhoofr: total integrated electronic density for mspin= 1
in g-space = 247.4520799951 in r-space = 247.4520799951
VOFRHO: -1.000000000000003997 0.000000000000000333
Vofrho checksum: -201.112623708779 12.034257867703 259.486337862844
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
Entering field_paw
-> LOW: 160 160 160 160
Done parallel transport!
VDAG: 4.855305957524772E-003
VDAG: 4.856345994685323E-003
Done parallel transport!
VDAG: 1.525764006411639E-003
VDAG: 1.525759439715516E-003
Total augmented charge = 18.1856308334553
*** Wannier centers ***
-> ikpar, ispin: 1 1
-13.60613596 -13.60943274 13.77126062 13.77373624 -13.95511366
-13.96036700 14.12639082 14.11472690 -8.12417713 -8.12561795
-7.78049619 -7.79078051 -14.69483486 -14.69073853 -14.63423980
-14.64456942 -14.65687040 -14.66018690 -14.66542758 -14.66368067
-6.01735927 -6.01333362 -6.37773442 -6.36938499 -11.42335655
-11.58344384 -11.58994136 -0.38489755 -0.38921098 11.78767627
11.81096606 -0.28692507 -0.28840305 -11.28495415 1.01913645
-11.43135881 -10.15536271 -10.15025447 -4.10639947 -7.11365440
-7.10184305 -7.05906860 -7.06187412 -7.07020324 -7.07173857
1.00851815 6.72269893 -4.07434570 -11.28727908 6.73832838
-10.31560823 -10.30708136 10.02739111 0.89119444 0.89239398
8.12735599 8.13709170 8.11885910 -7.07656765 -7.07716234
8.11983360 -2.28315936 10.06306735 6.94079811 6.94291376
-2.32071626 0.38219746 11.34089846 11.38947146 11.39214958
11.32210097 0.37454289 -10.46057128 0.27536360 7.39249064
11.12572993 4.90461049 7.41333454 11.13205996 11.18477377
11.16520872 -10.46276395 10.50857022 10.96621701 0.29509407
2.78668068 2.79276771 4.88840387 7.46014716 0.30954799
10.97098109 10.53852930 10.56709238 10.57018617 10.98099584
-3.67348999 -3.67061476 7.49337428 0.30263494 0.30514147
10.97654117 10.72050757 10.64648391 -3.60341077 -3.57964108
7.53143993 7.53078248 -10.95841543 10.68667116 -10.94839594
7.52806219 -10.93949510 3.37399634 3.62889773 4.29712245
3.61370226 4.07841193 4.04902327 -10.93477553 -3.48458832
-3.45852422 -3.42738852 -3.41747518 3.48115993 -2.79542035
4.19984939 -2.98286887 3.83253041 4.27431741 3.41252143
-2.90744253 -2.94845045 10.67761745 -2.83360696 -2.93259397
4.23929284 3.44727013 3.85493230 3.84026184 3.84635749
-10.77972994 -2.84980858 3.43664726 -10.80472704 -10.79971735
4.25340141 7.52850639 -10.79050274 -10.87632373 4.25532218
-2.84710055 -3.26389232 -3.24739618 3.43411184 -3.25263925
0.30605357 -10.87157517 -10.87423143 -3.25888079 -10.87373540
-> ikpar, ispin: 2 1
13.77105293 13.77216359 14.11906536 14.11427278 11.79697787
-13.95222115 -13.60592250 -13.95492854 -13.60709104 11.78737583
-6.01432757 -6.01594481 -7.79303377 -7.78837147 -6.36958519
-8.12625589 -8.12686824 -6.37250617 -14.68962906 -14.68777055
-14.64631444 -14.65108103 -14.66254541 -14.65903847 -14.67214774
-14.66832081 -7.09687022 -7.05677615 -7.05766362 -7.08681513
-7.06944417 -7.08145881 -7.07898341 -7.07035457 10.03748068
8.13478310 8.13113718 6.72643441 6.73320820 10.05213311
6.94220895 6.94129719 8.11944833 8.11989332 -11.58265807
-11.58021109 -0.38701984 -0.38873527 1.01193001 1.01634044
11.33021160 11.33851941 11.39180044 11.39084140 -10.15736401
-10.15960379 -0.28714138 -0.28764843 0.89203663 0.89145154
7.40570584 7.41595611 10.50999278 10.52213548 10.56720059
10.56819100 11.13534720 -11.43413542 -11.43132467 7.43626960
11.14001251 -4.07610232 -4.08926495 -10.30788457 -10.30506044
11.14836333 10.66784054 10.68211101 11.15995263 10.71385425
10.69915999 7.46350358 4.89901827 4.89314364 0.36541232
2.79251390 0.35599870 -3.67309737 -3.67208730 -11.28635724
0.33178089 -11.28718007 10.98341484 -10.46140765 -10.46064529
-2.30809368 2.79526137 -2.29286593 0.29373657 0.31520353
0.29798155 10.96616210 7.53087932 7.53061602 10.96347161
0.30539176 10.98104218 -3.59762115 -3.58817824 3.61415084
4.06307314 4.07508947 3.62084612 -10.94892339 -10.94512612
-10.93842938 -10.94101941 -2.80067704 -2.81552068 -2.97417866
-2.96058540 -2.92618052 -2.93950082 3.82890073 3.83292602
7.52785192 3.85824458 4.21493779 -3.45762127 3.85413963
-3.44233072 -3.42861131 4.23178701 -10.78979055 4.27318016
3.40880174 3.46280792 -3.24444534 3.44975407 7.52802610
-2.84797651 -3.24741167 -10.79420065 -10.87731605 -10.80125227
4.26181865 3.42478941 3.42969644 3.43508337 0.30612064
-10.87641491 -2.84710191 -3.26633806 4.25608843 -10.87052084
4.25802848 -3.43567108 -3.26375878 -10.79828121 -10.87148297
Constrained D, D = 0.00000000
EV contribution to the polarization
0.278918E-02 0.278913E-02 -0.161532E-02 -0.161533E-02 0.244365E-03
0.244366E-03 -0.279684E-03 -0.279683E-03 -0.127130E-02 -0.127078E-02
-0.624706E-02 -0.624688E-02 0.801291E-04 0.801518E-04 0.473871E-02
0.473903E-02 -0.339275E-03 -0.339224E-03 0.346871E-03 0.346860E-03
0.219459E-03 0.219438E-03 -0.989704E-04 -0.989614E-04 -0.461299E-03
-0.461289E-03 0.293300E-03 0.293275E-03 0.434219E-04 0.434498E-04
-0.480064E-03 -0.480070E-03 -0.873757E-04 -0.873779E-04 -0.616668E-05
-0.617481E-05 0.343557E-03 0.343561E-03 0.290216E-04 0.290225E-04
UUUU 1 2 -0.2358842E+03 -0.2358760E+03
UUUU 2 2 -0.2358807E+03 -0.2358743E+03
POL_TOT = 0.1519090E-01 0.2214382E-01
*** Max(well) stress ***
0.00000046 0.00000000 0.00000000
0.00000000 -0.00000046 0.00000000
0.00000000 0.00000000 -0.00000046
*** Aug(mentation) stress ***
0.00097936 0.00000000 -0.00001371
0.00000000 0.00057045 0.00000000
-0.00001371 0.00000000 0.00053864
IIII -0.60089920E-04 0.00000000E+00 0.45641000E-06 -0.35159881E-02 0.15190901E-01
*** TOTAL stress (before) ***
-0.000004044188 0.000000000052 -0.000004893387
0.000000000052 0.000060607236 0.000000000179
-0.000004891923 0.000000000179 0.000081283541
*** TOTAL stress (symm) ***
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
*** Coordinates and forces ***
1 1 0.30534889 5.18897805 -0.43732040 0.000619177795 -0.000539218800 -0.000734055157
1 2 0.30534678 0.00063601 4.75229348 0.000619267820 0.000539196927 -0.000733999426
1 3 7.52833149 5.29455041 -0.07396406 -0.000557681318 0.000969872980 0.001017981322
1 4 7.52833272 -0.10493672 5.11565456 -0.000557651057 -0.000969804182 0.001017319128
2 1 14.82788577 5.20581723 -0.03283559 -0.000231835110 -0.000345979538 -0.000508065578
2 2 14.82788682 -0.01620561 5.15678175 -0.000231866870 0.000346176807 -0.000508924002
2 3 22.41655775 5.19111904 -0.03193078 0.000292417034 -0.000091031025 -0.000305953457
2 4 22.41655773 -0.00150542 5.15768086 0.000292409932 0.000091056629 -0.000305643695
3 1 3.84367839 0.06844109 -0.25156375 0.000734748974 -0.001153038555 0.005921503477
3 2 3.84368789 5.12117212 4.93804802 0.000733624908 0.001153042446 0.005921723466
3 3 10.97430333 -0.01955553 -0.04064832 0.002761281264 0.000745497889 0.000966151240
3 4 10.97430799 5.20916871 5.14897657 0.002761509599 -0.000745834402 0.000962310079
3 5 18.61515973 0.00320857 -0.06308280 0.000561917796 0.000040535544 0.002432617522
3 6 18.61516521 5.18640576 5.12652775 0.000561442940 -0.000040625059 0.002433560554
3 7 26.23265197 0.04381144 -0.15288561 -0.000667342613 -0.001403104120 0.005252766549
3 8 26.23265925 5.14580276 5.03672809 -0.000667656281 0.001403031334 0.005252691175
4 1 0.31967020 0.60655831 0.23309907 -0.000776830076 0.001222631095 0.001065098174
4 2 0.31966784 4.58305459 5.42271308 -0.000775866655 -0.001222537077 0.001065057700
4 3 7.41465481 -0.58004113 0.02832871 -0.001466597136 -0.000584606988 0.001163121454
4 4 7.41465241 5.76965532 5.21794079 -0.001466968775 0.000584745709 0.001163456647
4 5 14.81475619 0.14181141 -0.00569278 -0.000835573588 -0.000728455682 0.001245743233
4 6 14.81476060 5.04780298 5.18391850 -0.000835488066 0.000728281997 0.001246101403
4 7 22.41576845 -0.12806936 0.00312482 0.000092758997 -0.000162431799 0.000729014806
4 8 22.41576786 5.31768323 5.19273802 0.000092757404 0.000162373544 0.000728994037
4 9 4.26662829 2.09299874 3.18523524 0.000861348295 -0.003758371208 -0.002446075712
4 10 4.26662653 3.09661396 8.37484830 0.000861407641 0.003758337177 -0.002446036382
4 11 3.41638644 7.24226497 2.15735955 -0.000681793309 0.002792734005 -0.003688711340
4 12 3.41638999 8.32657574 7.34697400 -0.000681941013 -0.002792800667 -0.003688810453
4 13 10.67027693 2.39955235 2.86089803 -0.000667873345 -0.000701091709 -0.002523791487
4 14 10.67027159 2.79007018 8.05050421 -0.000667687744 0.000698759555 -0.002521713426
4 15 11.15793279 7.59565509 2.46522915 -0.000105578243 0.002707509415 -0.000422460329
4 16 11.15793334 7.97317690 7.65483376 -0.000105606871 -0.002705009937 -0.000419922751
4 17 18.69654067 2.61387955 2.58343731 -0.000280841451 -0.000825191582 -0.000693330058
4 18 18.69653976 2.57573447 7.77305056 -0.000280804761 0.000824742300 -0.000692898363
4 19 18.54450381 7.80077572 2.62011134 -0.000247737205 0.000706747237 -0.000760231511
4 20 18.54450462 7.76806442 7.80972415 -0.000247756066 -0.000706284821 -0.000759717371
4 21 26.03727727 2.55481801 2.70545217 0.000178874086 -0.004398369160 -0.002770215029
4 22 26.03727600 2.63479485 7.89506630 0.000178906176 0.004398371424 -0.002770253693
4 23 26.56559075 7.73072874 2.61976151 0.001203228406 0.002913747282 -0.002787296824
4 24 26.56559081 7.83811192 7.80937491 0.001203221175 -0.002913656888 -0.002787182064
NEIGLIS: Total number of pairs, range = 8688 16.0000000000000
EEEE 2 0.000000000007 0.000000000000 -2346.304772526907 -2346.304772526907 -2346.304772526899 0.000000000000 0.1519090E-01
Info (15:28:41.951) : Iteration 2 23.401 45.067 51.398 [s] 0.420 0.420 [Mb]
subroutine rhoofr: total integrated electronic density for mspin= 1
in g-space = 247.4520799842 in r-space = 247.4520799842
VOFRHO: -1.000000000000003997 0.000000000000000333
Vofrho checksum: -201.112623742896 12.034257867703 259.486337851859
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
mkxc_all in mkxc_grid.f
Entering field_paw
-> LOW: 160 160 160 160
Done parallel transport!
VDAG: 4.855303800321906E-003
VDAG: 4.856343830697069E-003
Done parallel transport!
VDAG: 1.525762940024192E-003
VDAG: 1.525758369645868E-003
Total augmented charge = 18.1856308395165
*** Wannier centers ***
-> ikpar, ispin: 1 1
-13.60613597 -13.60943274 13.77126060 13.77373623 -13.95511367
-13.96036701 14.12639082 14.11472690 -8.12417713 -8.12561794
-7.78049619 -7.79078051 -14.69483486 -14.69073853 -14.63423981
-14.64456942 -14.65687040 -14.66018689 -14.66542758 -14.66368067
-6.01735927 -6.01333362 -6.37773442 -6.36938498 -11.42335655
-11.58344385 -11.58994136 -0.38489755 -11.43135881 11.81096606
11.78767627 -11.28495416 -0.38921098 -0.28692507 -0.28840305
1.01913645 -10.15536271 -10.15025448 -4.10639946 -7.11365441
-7.10184304 -7.05906861 -7.06187412 -7.07020324 -7.07173857
1.00851815 6.72269894 -4.07434570 -11.28727908 6.73832836
-10.31560823 -10.30708137 10.02739110 0.89239398 0.89119444
8.12735598 8.13709171 8.11885910 -7.07656765 -7.07716234
8.11983361 -2.28315936 10.06306735 6.94079811 6.94291377
-2.32071626 11.38947146 0.38219747 11.39214958 11.34089847
11.32210097 0.37454290 -10.46057128 0.27536359 7.39249064
11.12572993 4.90461050 7.41333454 11.13205996 11.18477377
11.16520872 -10.46276395 10.50857021 10.96621702 0.29509406
2.78668068 2.79276771 4.88840388 7.46014718 0.30954798
10.97098109 10.53852930 10.56709238 10.57018617 10.98099585
-3.67348998 -3.67061475 7.49337429 0.30263494 0.30514146
10.97654118 10.72050758 10.64648390 -3.60341077 -3.57964108
7.53143993 7.53078248 -10.95841544 -10.94839595 -10.93949511
10.68667116 -10.93477553 -3.48458832 -3.45852421 7.52806220
3.37399633 3.62889773 4.29712245 3.61370226 4.07841193
4.04902328 -3.42738851 -3.41747518 3.48115994 -2.79542035
4.19984939 -2.98286886 3.83253042 4.27431742 3.41252143
-2.90744252 -2.94845044 10.67761745 -2.83360695 -2.93259397
4.23929284 3.44727013 3.85493231 3.84026184 3.84635749
-10.77972994 -2.84980857 -10.80472705 -10.79971735 3.43664726
4.25340142 7.52850640 -10.79050275 -10.87632373 3.43411185
4.25532219 -2.84710053 -3.24739616 -3.26389230 -3.25263923
0.30605357 -10.87157517 -10.87423143 -3.25888077 -10.87373540
-> ikpar, ispin: 2 1
13.77105292 13.77216359 14.11906536 14.11427278 -13.95222116
-13.95492854 11.78737583 -13.60592251 -13.60709105 11.79697787
-6.01432756 -6.01594481 -6.37250617 -7.79303377 -7.78837147
-8.12625589 -8.12686824 -6.36958520 -14.68962906 -14.64631443
-14.65108103 -14.68777055 -14.65903846 -14.66254542 -14.67214775
-14.66832081 -7.09687021 -7.05766362 -7.08681514 -7.05677616
-7.08145881 -7.06944417 -7.07898341 -7.07035458 10.03748068
10.05213311 6.72643441 8.13478311 6.73320819 8.13113719
11.33021160 11.39180044 11.39084141 6.94220895 6.94129719
8.11944833 8.11989332 11.33851941 -10.15736401 -11.58265807
-10.15960379 -11.58021109 1.01193002 1.01634044 -0.38701985
-0.38873527 -4.07610232 -4.08926495 -11.43413543 -11.43132467
10.50999278 10.52213549 -0.28714138 0.89203663 -0.28764843
0.89145154 11.13534720 10.56720059 7.40570584 -10.30788458
7.41595611 -10.30506044 10.71385426 7.43626960 10.56819100
10.68211101 10.66784055 11.14001251 11.14836334 4.89314364
4.89901827 11.15995264 7.46350359 10.69916000 -3.67309735
2.79251390 -3.67208729 0.36541232 0.35599871 -11.28635724
-11.28718007 0.33178090 -2.30809367 -10.46140765 -10.46064529
2.79526137 -2.29286593 0.29373656 0.29798155 0.31520352
-3.59762115 7.53087932 7.53061603 0.30539176 10.96616210
10.96347162 10.98341484 10.98104219 -3.58817824 3.61415084
4.06307315 4.07508948 3.62084612 -10.94892339 -10.94512612
-10.93842938 -10.94101941 -2.80067704 -2.81552068 -2.97417866
-2.96058540 -2.92618051 -2.93950082 3.82890074 3.83292602
7.52785193 3.85824459 4.21493779 -3.45762126 3.85413963
-3.44233072 -3.42861131 4.23178701 -10.78979054 4.27318016
3.46280792 3.40880174 -3.24444532 3.44975407 7.52802611
-2.84797650 -3.24741165 -10.79420065 -10.87731605 -10.80125227
4.26181866 3.42478941 3.42969644 3.43508337 0.30612064
-10.87641491 -10.87052084 4.25608843 -2.84710190 -3.26633804
4.25802848 -3.43567107 -3.26375876 -10.79828121 -10.87148297
Constrained D, D = 0.00000000
EV contribution to the polarization
0.278920E-02 0.278914E-02 -0.161535E-02 -0.161535E-02 0.244365E-03
0.244366E-03 -0.279683E-03 -0.279683E-03 -0.127133E-02 -0.127080E-02
-0.624709E-02 -0.624691E-02 0.801354E-04 0.801580E-04 0.473861E-02
0.473893E-02 -0.339275E-03 -0.339224E-03 0.346870E-03 0.346860E-03
0.219458E-03 0.219437E-03 -0.989702E-04 -0.989611E-04 -0.461300E-03
-0.461290E-03 0.293301E-03 0.293277E-03 0.434212E-04 0.434491E-04
-0.480066E-03 -0.480072E-03 -0.873744E-04 -0.873766E-04 -0.616488E-05
-0.617301E-05 0.343557E-03 0.343561E-03 0.290211E-04 0.290220E-04
UUUU 1 2 -0.2358842E+03 -0.2358760E+03
UUUU 2 2 -0.2358807E+03 -0.2358743E+03
POL_TOT = 0.1519006E-01 0.2214298E-01
*** Max(well) stress ***
0.00000046 0.00000000 0.00000000
0.00000000 -0.00000046 0.00000000
0.00000000 0.00000000 -0.00000046
*** Aug(mentation) stress ***
0.00097930 0.00000000 -0.00001371
0.00000000 0.00057042 0.00000000
-0.00001371 0.00000000 0.00053861
IIII -0.60086595E-04 0.00000000E+00 0.45635949E-06 -0.35162938E-02 0.15190060E-01
*** TOTAL stress (before) ***
-0.000004044115 0.000000000052 -0.000004893416
0.000000000052 0.000060607264 0.000000000179
-0.000004891952 0.000000000179 0.000081283579
*** TOTAL stress (symm) ***
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
*** Coordinates and forces ***
1 1 0.30534889 5.18897805 -0.43732040 0.000270766495 -0.000450893226 -0.000202261222
1 2 0.30534678 0.00063601 4.75229348 0.000270860159 0.000450869089 -0.000202205567
1 3 7.52833149 5.29455041 -0.07396406 -0.000343571872 0.000851592381 0.001506337483
1 4 7.52833272 -0.10493672 5.11565456 -0.000343539837 -0.000851521530 0.001505698037
2 1 14.82788577 5.20581723 -0.03283559 -0.000111432124 -0.000347640622 -0.000511118150
2 2 14.82788682 -0.01620561 5.15678175 -0.000111464180 0.000347839502 -0.000511983542
2 3 22.41655775 5.19111904 -0.03193078 0.000298124941 -0.000091159906 -0.000320197593
2 4 22.41655773 -0.00150542 5.15768086 0.000298117839 0.000091185629 -0.000319885533
3 1 3.84367839 0.06844109 -0.25156375 0.000048226358 0.000186445776 0.000160819671
3 2 3.84368789 5.12117212 4.93804802 0.000047441156 -0.000186434843 0.000161028767
3 3 10.97430333 -0.01955553 -0.04064832 0.000072870061 -0.000571276180 -0.001388084511
3 4 10.97430799 5.20916871 5.14897657 0.000073202750 0.000570956978 -0.001391674045
3 5 18.61515973 0.00320857 -0.06308280 0.000551976186 0.000100798292 0.000642107835
3 6 18.61516521 5.18640576 5.12652775 0.000551567018 -0.000100861799 0.000642964383
3 7 26.23265197 0.04381144 -0.15288561 0.001125417804 0.000439234315 0.000315798334
3 8 26.23265925 5.14580276 5.03672809 0.001125287470 -0.000439272548 0.000315749169
4 1 0.31967020 0.60655831 0.23309907 -0.000400518976 0.000005333561 0.000542395391
4 2 0.31966784 4.58305459 5.42271308 -0.000399781689 -0.000005243534 0.000542361051
4 3 7.41465481 -0.58004113 0.02832871 -0.000773630130 0.000352963747 0.000585796304
4 4 7.41465241 5.76965532 5.21794079 -0.000774233086 -0.000352834473 0.000586184896
4 5 14.81475619 0.14181141 -0.00569278 -0.000438732300 -0.000748427094 0.001258597172
4 6 14.81476060 5.04780298 5.18391850 -0.000438662344 0.000748255211 0.001259005929
4 7 22.41576845 -0.12806936 0.00312482 -0.000090088050 -0.000208221021 0.000550455633
4 8 22.41576786 5.31768323 5.19273802 -0.000090199976 0.000208164233 0.000550421046
4 9 4.26662829 2.09299874 3.18523524 0.000098510050 0.000155048018 -0.000622113988
4 10 4.26662653 3.09661396 8.37484830 0.000098570021 -0.000155053205 -0.000622080501