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wz5409025

铁虫 (小有名气)

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注册: 2011-06-22
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专业: 教育学其他学科

[求助] vasp 分子动力学具体步骤和相关参数设置出错例子分析

如何用分子动力学在vasp里面计算，求助具体详细步骤和相关参数设置，有个小例子就最好了，万分感谢！！！另本人有个例子，输入文件和错误如下
SYSTEM=SWNT
ENCUT=550
ISTART=0
ICHARG=2
ISMEAR=-5
#SIGMA=0.05
VOSKOWN=1
IBRION=0
PREC=A
ISYM=0
IWAVPR=2
NWRITE=1
LREAL=Auto
#NELM=100
#NELMDL=-12
#NELMIN=8
#NSIM=4
#LMAXMIN=4
#EDIFF=1E-4
NGX=130
NGY=130
NGZ=74
ISIF=0
#EDIFFG=-0.05
NSW=500
#NBLOCK=1
#KBLOCK=50
#APACO=10
#NPACO=200
TEBEG=2000
TEEND=2000
SMASS=-3
#ALGO=Fast
POTIM=0.2
#IALGO=48
#LWAVE=.F.
#LCHARG=.T.
#ISPIN=2
#MAGMOM=24*2 8*1
#NPAR=1
#LORBIT=11
这是INCAR，
A
0
G
2  2  3
0  0  0
这是KPOINTS,
swnt
1.00000000
14.6418924331665039 -8.4535007476806641    0.0000000000000000
   0.0000000000000000 16.9070014953613281    0.0000000000000000
   0.0000000000000000    0.0000000000000000    9.8380489349365234
160
Selective dynamics
Direct
      0.9432556376729037    0.8376374486112039    0.0246801395927938 T T T
      0.9057183406327490    0.8961449056998759    0.0246801395927938 T T T
      0.8801663640633490    0.9190374485855526    0.1496801395927938 T T T
      0.9548296916621021    0.8026635543515448    0.1496801395927940 T T T
      0.7798637579644641    0.9594191434867665    0.0246801395927940 T T T
      0.8168924516163630    0.9508488335744473    0.1496801395927938 T T T
      0.5095734349328728    0.9057183406327490    0.0246801395927943 T T T
      0.6970469215162289    0.9614205363702185    0.0246801395927938 T T T
      0.6521661373105571    0.9548296916621024    0.1496801395927940 T T T
      0.4131102757590422    0.8504492052543450    0.0246801395927940 T T T
      0.3660436180419158    0.8168924516163631    0.1496801395927942 T T T
      0.5579130658314555    0.9268251821601557    0.1496801395927938 T T T
      0.2356263851460100    0.6970469215162289    0.0246801395927938 T T T
      0.2768128572916413    0.7397688184150497    0.1496801395927940 T T T
      0.0626610705046973    0.4131102757590423    0.0246801395927941 T T T
      0.1623625513887960    0.6056181890616998    0.0246801395927936 T T T
      0.1310878836712996    0.5579130658314553    0.1496801395927938 T T T
      0.0405808565132334    0.3204446144776975    0.0246801395927938 T T T
      0.0370440388765916    0.2768128572916412    0.1496801395927942 T T T
      0.0809625514144473    0.4611289154777966    0.1496801395927936 T T T
      0.0567443623270961    0.1623625513887959    0.0246801395927938 T T T
      0.0451703083378976    0.1973364456484551    0.1496801395927938 T T T
这是部分poscar文件，就是碳纳米管。
出现以下错误：
  W W  A A  R R  N N  II  N N GGGG !!!          |
|                                                                            |
|    VASP found 480 degrees of freedom                                  |
|    the temperature will equal 2*E(kin)/ (degrees of freedom)             |
|    this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
|    The new definition is more consistent

修改incar参数还会出现以下错误：
ERROR WAVPRE_NOIO: Call to routine ZHEEV failed!
或者
WARNING: Sub-Space-Matrix is not hermitian in DAV

求原因和解决办法。非常感谢

[ Last edited by wz5409025 on 2012-9-19 at 21:59 ]

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