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应助: 1 (幼儿园)
金币: 816.5
散金: 736
红花: 8
帖子: 46
在线: 13.4小时
虫号: 2447869
注册: 2013-05-04
专业: 金属材料的微观结构

[求助] NEB的计算出现负值，测试的其他能量都比初始的00和终止的10低

问题如下：
1.计算NEB的方法：首先利用nebmake.pl产生初始终态结构，用xcrysden查看了路径没问题，然后对初始终态结构进行几何结构优化，接着采用优化后的能量构型进行NEB的计算，按照VASP manual上说明，在INCAR中设置如下：
ISTART = 0; ICHARG = 2
ENCUT  = 400
ISMEAR = 2
LREAL=Auto
NELM=200
NSW=1000
EDIFFG=-0.02
LWAVE = F
LCHARG = F
ICHAIN=0
IMAGES=9
SPRING=-5
LCLIMB=.TRUE.
IBRION=3
POTIM=0
IOPT=7
算完之后用nebbarrier.pl产生的neb.dat如下：
0    0.000000    0.000000    0.000000 0
  1    0.151183 -2.145471 -0.242258 1
  2    0.302705 -2.106921 -0.362263 2
  3    0.452469 -2.051050 -0.403422 3
  4    0.603020 -2.012050 -0.282203 4
  5    0.753502 -1.992645    0.000084 5
  6    0.904120 -2.012146    0.253874 6
  7    1.054939 -2.051164    0.407455 7
  8    1.204729 -2.107090    0.352265 8
  9    1.356227 -2.145477    0.236853 9
10    1.507559    0.000000    0.000000  10
初末位置的能量我多次验算都是最低的，不知道是什么原因，求大神们不吝指教我这个新手！谢谢啦

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1楼 2013-11-04 12:04:11

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应助: 1 (幼儿园)
金币: 816.5
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专业: 金属材料的微观结构

引用回帖:

11楼: Originally posted by emilyoyang at 2013-11-04 21:23:21
贴出来 POSCAR看看 INCAR没啥问题...

谢谢你的关注！我的POSCAR是用计算出来的CONTCAR直接拷贝过来的具体如下：
W
1.00000000000000
   6.3299999237000000 0.0000000000000000 0.0000000000000000
   0.0000000000000000 6.3299999237000000 0.0000000000000000
   0.0000000000000000 0.0000000000000000 6.3299999237000000
  16 1
Direct
  0.0000000000000000 -0.0040008435774048 -0.0033687538950209
  0.0000000000000000 -0.0040008435774048  0.5033687538950209
  0.0000000000000000  0.5013936552370017 -0.0015767476815992
  0.0000000000000000  0.5013936552370017  0.5015767476815992
  0.5000000000000000  0.0008188547266570 -0.0006594841943691
  0.5000000000000000  0.0008188547266570  0.5006594841943691
  0.5000000000000000  0.5116831764744884 -0.0209389094477978
  0.5000000000000000  0.5116831764744884  0.5209389094477979
  0.2290610905522022  0.2383168235255117  0.2500000000000000
  0.2484232523184008  0.2486063447629983  0.7500000000000000
  0.2493405158056309  0.7491811452733428  0.2500000000000000
  0.2466312461049791  0.7540008435774049  0.7500000000000000
  0.7709389094477979  0.2383168235255117  0.2500000000000000
  0.7515767476815992  0.2486063447629983  0.7500000000000000
  0.7506594841943691  0.7491811452733428  0.2500000000000000
  0.7533687538950209  0.7540008435774049  0.7500000000000000
  0.5000000000000000  0.3750000000000000  0.2500000000000000

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00