vaspkit辅助计算Cu的费米速度
使用Cu单胞计算Cu的费米速度： INCAR:Start parameter for this Run:
ISTART = 0
NCORE = 2
# KPAR = 4
LREAL= .FALSE.
ENCUT=350
AMIN = 0.01
#NGXF =400
#NGYF =400
#NGZF =600
LWAVE=.FALSE.
ALGO = Fast
LCHARG =.FALSE.
Electronic Relaxation 1
ISMEAR = -5
SIGMA= 0.1
NELMIN = 4
NELM = 50
EDIFF= 1E-05 stopping-criterion for ELM
Ionic Relaxation 1
NSW = 1
IBRION = -1
EDIFFG = 1E-04 stopping-criterion for ELM
ISIF = 2
DOS related values:
NEDOS =3000
LORBIT =11
POCAR:
Cu
1.00000000000000
2.5701973186880580 -0.0000000000003207 -0.0000000000002268
1.2850986592934734 2.2258561706850553 0.0000000000000830
1.2850986592934734 0.7419520569286151 2.0985573230211694
Cu
1
Direct
0.0000000000000000 -0.0000000000000000 -0.0000000000000000
使用vaspkit-261生成KPOINTS
G 48 48 48 0.010
2769
Reciprocal lattice
0.000000000000 0.000000000000 0.000000000000 1
使用vasp计算的时候报错：
Read explicit list of k-points.
-----------------------------------------------------------------------------
| |
| EEEEEEERRRRRR RRRRRR OOOOOOORRRRRR ### ### ### |
| E R RR RO OR R ### ### ### |
| E R RR RO OR R ### ### ### |
| EEEEE RRRRRR RRRRRR O ORRRRRR # # # |
| E R R R R O OR R |
| E R R R R O OR R ### ### ### |
| EEEEEEER RR ROOOOOOOR R ### ### ### |
| |
| Error reading KPOINTS file. |
| The error occurred at line: 2773. |
| |
| ---->I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
修改ISMEAR = 0，不能是-5。
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