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lovely92

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[求助] VASP计算DOS时发生错误，一直未解决。已有1人参与

VASP计算DOS时一直出错并产生如下：
-----------------------------------------------------------------------------
|                                                                            |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                            |
|    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 a very accurate calculations keep the       |
|    reciprocal projection scheme       (i.e. LREAL=.FALSE.)          |
|                                                                            |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 30189 on node gg0817 exited on signal 9 (Killed).
--------------------------------------------------------------------------
3 total processes killed (some possibly by mpiexec during cleanup)
我的INCAR：
SYSTEM = Ge64Te64
ENCUT = 300
ISTART = 0 ;
ISMEAR = -5 ; SIGMA = 0.2
PREC = Normal
ISYM = 0
LREAL = .FALSE.
NBANDS = 300
LORBIT = 11
EMIN = -10
EMAX = 10
NEDOS =1000
ALGO = FAST
POSCAR:CIF file
1.00000000000000
   8.4781149360995354 -0.0000007232635584 -0.0000000125860935
-4.2390580943635774 7.3422625491511928 0.0000000125860935
   0.0000003284086636 -0.0000001896068303 43.4848116142934558
Yb Te Ge
   1 48 47
Direct
  0.0000003491195519 -0.0000003491195519  0.1853033626510699
-0.0000005212615305  0.0000005212615305  0.0585187927001493
  0.3369692541707537  0.1684840588960388  0.1406708664035712
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  0.4999815468282131  0.5000184531717869  0.6911801059201459
  0.8333778751770756  0.6667577425680286  0.5245040107630040
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  0.0000005279933489 -0.0000005279933489  0.9411856743778257
  0.3333306192854973  0.1666662541098961  0.7745175584455732
  0.1667452185273500  0.3334901443475534  0.8578518910811340
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  0.8333337284379277  0.1666662425620734  0.7745175557994808
  0.6666667938408815  0.3333332351591175  0.8578434866046737
-0.0005386927542827  0.4997298738591111  0.9411779674374269
  0.3333327045041391  0.6666673244958596  0.7745176888669792
  0.1667452262499987  0.8332547447500025  0.8578518916403637
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  0.8333337168901050  0.6666694097145012  0.7745175584455732
  0.6665098846524455  0.8332547524726509  0.8578518910811340

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  0.00000000E+00  0.00000000E+00  0.00000000E+00
不胜感激~

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1楼 2017-07-17 09:32:48

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

nfer

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【答案】应助回帖

感谢参与，应助指数 +1

把LREAL=Auto试试

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8楼2017-07-19 13:20:53

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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漫天飘雪

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认真做事，踏实做人

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专业: 材料物理化学
管辖: 第一性原理

小体系试试看看行不

发自小木虫IOS客户端

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http://blog.sciencenet.cn/u/pfliu89

2楼2017-07-17 20:50:56

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

刘世强0829

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我好想也出现过这样的错误，可能是原子太多，内存不足

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3楼2017-07-18 08:56:44

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

lovely92

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引用回帖:

2楼: Originally posted by 漫天飘雪 at 2017-07-17 20:50:56
小体系试试看看行不

好的，谢谢~我再试试~

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4楼2017-07-18 14:34:52

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lovely92

[求助] VASP计算DOS时发生错误，一直未解决。已有1人参与