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lsllx

铁虫 (小有名气)

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专业: 计算数学与科学工程计算

[求助] 计算Ni2Si体性质的时候出现如下问题，The distance between some ions is very small已有3人参与

Ni2Si的晶格常数是7.066 5.009 3.732；正交结构
You have a (more or less) 'large supercell' and for larger cells    |
|    it might be more efficient to use real space projection operators    |
|    So try LREAL= Auto  in the INCAR file.                            |
|    Mind: If you want to do an extremely accurate calculations keep the |
|    reciprocal projection scheme       (i.e. LREAL=.FALSE.)          |
|                                                                            |
-----------------------------------------------------------------------------

LDA part: xc-table for Ceperly-Alder, standard interpolation

-----------------------------------------------------------------------------
|                                                                            |
|          W W AA RRRRR N N  II  N N GGGG !!!          |
|          W W A  A R R  NN N  II  NN N  G G  !!!          |
|          W W  A A  R R  N N  N  II  N N  N  G    !!!          |
|          W WW W  AAAAAA  RRRRR N  N N  II  N  N N  G  GGG !          |
|          WW  WW  A A  R R N NN  II  N NN  G G             |
|          W W  A A  R R  N N  II  N N GGGG !!!          |
|                                                                            |
|    The distance between some ions is very small                         |
|    please check the nearest neigbor list in the OUTCAR file             |
|       I HOPE YOU KNOW, WHAT YOU ARE  DOING

这是在尝试encut的时候出现的，然后就是出不来体系的能量值。求助啊
我采用的赝势是把Si的赝势直接粘贴到Ni的赝势的end of data后面
Kpoint文件是：
AUTO GRID
0
M
5 7 11
0 0 0

POSCAR文件是：
Ni2Si
3.732000000000000
1.893000000000000    0.000000000000000    0.000000000000000
0.000000000000000    1.342000000000000    0.000000000000000
0.000000000000000    0.000000000000000    1.000000000000000
16 8
Direct
  0.0630000000000000 0.3250000000000001 0.2500000000000000
  0.2030000000000000 0.0420000000000000 0.7500000000000001
-0.0630000000000000  -0.3250000000000001 0.2500000000000000
-0.2030000000000000  -0.0420000000000000 0.7500000000000001
-0.0630000000000000 0.3250000000000001  -0.2500000000000000
-0.2030000000000000 0.0420000000000000  -0.7500000000000001
  0.0630000000000000  -0.3250000000000001  -0.2500000000000000
  0.2030000000000000  -0.0420000000000000  -0.7500000000000001
-0.0630000000000000  -0.3250000000000001  -0.2500000000000000
-0.2030000000000000  -0.0420000000000000  -0.7500000000000001
  0.0630000000000000 0.3250000000000001  -0.2500000000000000
  0.2030000000000000 0.0420000000000000  -0.7500000000000001
  0.0630000000000000  -0.3250000000000001 0.2500000000000000
  0.2030000000000000  -0.0420000000000000 0.7500000000000001
-0.0630000000000000 0.3250000000000001 0.2500000000000000
-0.2030000000000000 0.0420000000000000 0.7500000000000001
  0.3860000000000000 0.2630000000000000 0.2500000000000000
-0.3860000000000000  -0.2630000000000000 0.2500000000000000
-0.3860000000000000 0.2630000000000000  -0.2500000000000000
  0.3860000000000000  -0.2630000000000000  -0.2500000000000000
-0.3860000000000000  -0.2630000000000000  -0.2500000000000000
  0.3860000000000000 0.2630000000000000  -0.2500000000000000
  0.3860000000000000  -0.2630000000000000 0.2500000000000000
-0.3860000000000000 0.2630000000000000 0.2500000000000000

INCAR文件是：
SYSTEM =  ni2si BULK

LWAVE=.FALSE.
LCHARG=.FALSE.

ISTART=0
ICHARG=2
ALGO=38
PREC=ACCURATE

LPLANE = .TRUE.
NPAR = 16
LSCALU = .FALSE.
NSIM = 4
ISIF=4
NSW=50
IBRION=2

#ISPIN=2

ENCUT=$i（从300尝试到700）
ISMEAR=-5
SIGMA=0.2

求大牛帮我看看有啥问题，我自己也在查书看看怎么解决，是不是这个晶体本身不能算？

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【求助】The distance between some ions is very small 已经有18人回复

1楼2014-07-16 09:42:14

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

lsllx

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金币: 474.2
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专业: 计算数学与科学工程计算

引用回帖:

4楼: Originally posted by 倔强的坚果墙 at 2014-07-17 10:59:16
你POSCAR写错了，原因就在于你应该是构造的超胞（OUTCAR中有提到supercell），然而你的晶格基矢还是单胞的基矢（Ni2Si的晶格常数是7.066 5.009 3.732），只需要把这个基矢乘以你扩展的超胞就行了

谢啦，以后希望多请教你，感觉应该自己构建算了