vasp
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VASP中HF标准和HSE06的INCAR文件介绍
HF standard Calculation%-----------insulator and semiconductor:-----------%ISTART = 1LHFCALC = .TRUE.AEXX = 1.0 (full Hartree-Fock type calculations:1-for LHFCALC=.TRUE.; 0-for LHFCALC=.false.)...原创 2020-02-12 10:58:22 · 3958 阅读 · 0 评论 -
VASP几何优化INCAR文件简单介绍
Global ParametersSystem = siliconISTART = 1 (Read existing wavefunction; if there)ISPIN = 2 (Spin polarised DFT默认值1-non spin)MAGMOM = INO*1 (ISPIN=2时,MAGMOM=原子个数*1...原创 2020-02-12 10:56:18 · 9001 阅读 · 0 评论 -
VASP中KPOINTS的几种选择
The simplest method- fully-AutoAutomatic mesh-the simplest # generates Γ centered Monkhorst-Pack grids0 # number of k-points = 0 ->automatic generation schemeAuto # fully autom...原创 2020-02-12 10:53:45 · 7150 阅读 · 0 评论 -
centOS安装vasp5.4.4最详细步骤(intel编译器)
root模式1. root模式32bit 库准备:需要安装.i686文件1.1yum list libstdc*yum install libstdc++.i686yum install libstdc++-devel.i686yum install libstdc++-static.i6861.2yum list glibc*yum install glibc.i686yum i...原创 2020-02-11 17:08:39 · 11273 阅读 · 0 评论