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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
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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

漫天飘雪

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小体系试试看看行不

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

2楼2017-07-17 20:50:56

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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

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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

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:

3楼: Originally posted by 刘世强0829 at 2017-07-18 08:56:44
我好想也出现过这样的错误，可能是原子太多，内存不足

除了减少原子数，还有其他方法吗？不胜感激

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5楼2017-07-18 14:35:30

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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引用回帖:

5楼: Originally posted by lovely92 at 2017-07-18 14:35:30
除了减少原子数，还有其他方法吗？不胜感激...

母鸡啊，我的经验也不多

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6楼2017-07-18 19:40:01

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lovely92

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引用回帖:

6楼: Originally posted by 刘世强0829 at 2017-07-18 19:40:01
母鸡啊，我的经验也不多
...

好的，谢谢

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7楼2017-07-19 09:25:33

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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

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lovely92

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8楼: Originally posted by nfer at 2017-07-19 13:20:53
把LREAL=Auto试试

试了，没有用，应该是体系太大，内存不够的原因。

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9楼2017-07-23 11:01:48

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[基金申请] filecode +8	cratir 2026-08-14	12/600	2026-08-15 18:08 by zyfgau
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[基金申请] 是这周出结果还是下周出结果？ +4	yuleib84 2026-08-11	4/200	2026-08-14 23:05 by lfy8008
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[基金申请] 应该是93bebmhtak前后十一个字符比较关键 +23	Lanmanbaby 2026-08-09	37/1850	2026-08-14 13:40 by Equinoxhua
[硕博家园] 请教兼职经验 +3	是阿文鸭 2026-08-09	3/150	2026-08-14 12:07 by HER12025
[基金申请] FileCode能看出啥？ +10	要乐观耀哥 2026-08-10	32/1600	2026-08-14 09:37 by 要乐观耀哥
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[基金申请] 静等基金结果 +8	gjjjzhong 2026-08-10	21/1050	2026-08-13 17:56 by 且听虎啸
[基金申请] 不应该看fileCode +7	且听虎啸 2026-08-12	9/450	2026-08-13 14:27 by flydreamws
[基金申请] 分享一下我之前已中青C的计划书的filecode +4	布布和一二 2026-08-11	5/250	2026-08-13 12:56 by cratir
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[基金申请] 为什么网上很多人说本周 12号出结果 +6	瞬息宇宙 2026-08-10	7/350	2026-08-11 19:25 by Tide man
[基金申请] 什么时候出结果，有咨询渠道？？？ +3	Tide man 2026-08-11	3/150	2026-08-11 17:54 by kudofaye
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[基金申请] 据悉今年马上要出结果了 +7	瞬息宇宙 2026-08-10	8/400	2026-08-10 12:42 by Vivilian
[基金申请] 面上项目filecode邪修 +5	西山十月 2026-08-09	7/350	2026-08-10 07:32 by 仁砚薪传

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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

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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