From e2b2514b496a0d63e0784e2f9675d27b7ee7d4a4 Mon Sep 17 00:00:00 2001 From: "T.Tian" Date: Thu, 28 Sep 2023 16:28:11 +0800 Subject: [PATCH] Update README.md --- README.md | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/README.md b/README.md index 7303957..63da4f8 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,7 @@ [![Coverage](https://raw.githubusercontent.com/alchem0x2A/sparc-dft-api/badges/badges/coverage.svg)](https://raw.githubusercontent.com/alchem0x2A/sparc-dft-api/badges/badges/coverage.svg) [![Unit tests](https://github.com/alchem0x2A/sparc-dft-api/actions/workflows/installation_test.yml/badge.svg)](https://github.com/alchem0x2A/sparc-dft-api/actions/workflows/installation_test.yml) -`sparc-dft-api` is an [ASE](https://wiki.fysik.dtu.dk/ase/)-compatible Python API for the density functional theory (DFT) code [SPARC](https://github.com/SPARC-X/SPARC). It offers: +`SPARC-X-API` is an [ASE](https://wiki.fysik.dtu.dk/ase/)-compatible Python API for the density functional theory (DFT) code [SPARC](https://github.com/SPARC-X/SPARC). It offers: 1. ASE-compatible I/O format for SPARC files 2. A JSON API interfacing with SPARC's C-code for parameter validation and conversion @@ -310,7 +310,6 @@ unit system: | | | `xc=vdwdf1` or `xc=vdw-df` | `EXCHANGE_CORRELATION: vdWDF1` | | | | `xc=vdwdf2` or `xc=vdw-df2` | `EXCHANGE_CORRELATION: vdWDF2` | | | | `xc=scan` | `EXCHANGE_CORRELATION: SCAN` | -|----------------|---------------------------------|----------------|--------------------------| | `h` | Real grid spacing (Å) | `h=0.2` | `FD_GRID: Nx Ny Nz` (nearest int value) | | `gpts` | Explicit grid points | `gpts=[10, 10, 10]` | `FD_GRID: 10 10 10` | | `kpts` | Kpoint mesh | `kpts=[3, 3, 3]` | `KPOINT_GRID: 3 3 3` | @@ -318,7 +317,6 @@ unit system: | | `energy` eV/atom | `convergence={"energy": 1e-4}` | `SCF_ENERGY_ACC: 3e-6` | | | `forces` eV/Å | `convergence={"forces": 1e-2}` | `TOL_RELAX: 2e-4` | | | `density` e/atom | `convergence={`density`: 1e-6}`| `TOL_PSEUDOCHARGE: 1e-6` | -|----------------|---------------------------------|----------------|--------------------------| ## Troubleshooting