博文
一性原理计算
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计算CL2的能量
POSCAR
Cl2 molecule:
1.0
10.0 0.0 0.0
0.0 10.0 0.0
0.0 0.0 10.0
2
cartesian
0.00 0.00 0.00
1.97 0.00 0.00
POTCAR
KPOINTS
Automatic generation
0
Monhkorst-Pack
1 1 1
0.0 0.0 0.0
INCAR
SYSTEM=Cl2 in a box
PREC=Accurate !medium, high low
# ENCUT=500
EDIFF= 1E-04 !stopping-criterion for ELM
EDIFFG= 1E-3 !stopping-criterion for IOM
LREAL=.FALSE.
ISTART=0 !job : 0-new 1-cont 2-samecut
ICHARG=2 !charge: 1-file 2-atom 10-const
#DOS related values:
ISMEAR=0
SIGMA=0.05
ISPIN=1#Electronic Relaxation 1
LWAVE=F !write WAVECAR
LCHARG=F !write CHGCAR
https://blog.sciencenet.cn/blog-251249-231444.html
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