24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

lifeshadow

至尊木虫 (著名写手)

应助: 0 (幼儿园)
金币: 17668.6
沙发: 1
帖子: 1429
在线: 67.3小时
虫号: 1115004
注册: 2010-10-06
专业: 凝聚态物性I:结构、力学和

[求助] 求助OUTCAR为啥没内容，输入文件齐全，在线等

INCAR：
SYSTEM = Al:atom
ISTART=0
ICHARG=2
ENCUT=250.00eV
NELMDL=5
ISMEAR=0;SIGMA=0.1
PREC=Accurate

KPOINTS：
Automatic
0
Gamma
1 1 1
0.0 0.0 0.0

POSCAR：
atom
15.00
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
1
Direct
0.00 0.00 0.00

POTCAR：
PAW_PBE Al 04Jan2001
3.00000000000000000
parameters from PSCTR are:
VRHFIN =Al: s2p1
LEXCH  = PE
EATOM  = 53.5387 eV, 3.9350 Ry
TITEL  = PAW_PBE Al 04Jan2001
LULTRA =       F use ultrasoft PP ?
IUNSCR =       1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 26.982; ZVAL = 3.000 mass and valenz
RCORE  = 1.900 outmost cutoff radius
RWIGS  = 2.650; RWIGS  = 1.402 wigner-seitz radius (au A)
ENMAX  =  240.300; ENMIN  =  180.225 eV
ICORE  =       2 local potential
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG =  291.052
DEXC = -.041
RMAX = 2.974 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.966 radius for radial grids
QCUT = -4.203; QGAM = 8.405 optimization parameters

Description
   l    E    TYP  RCUT TYP  RCUT
   0 .000    23  1.900
   0 .000    23  1.900
   1 .000    23  1.900
   1  1.000    23  1.900
   2 .000    7  1.900
Error from kinetic energy argument (eV)
NDATA  =    100
STEP = 20.000 1.050
。。。省略

OUTCAR：
vasp.5.2.2 15Apr09 complex
executed on          LinuxIFC date 2007.07.11  09:08:51
running on 8 nodes
distr:  one band on 1 nodes, 8 groups
------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Al 04Jan2001

回复此楼