版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

lovely92

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 118.2
帖子: 145
在线: 82.6小时
虫号: 3850550
注册: 2015-05-05
性别: GG
专业: 金属材料

[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
  0.1709229173018643  0.3418449988311903  0.2272819566009139
  0.4997590483224704 -0.0004802943701122  0.0586512807316969
  0.8315158261898231  0.1684841448101783  0.1406708452599927
  0.6666670033918013  0.3333330256081977  0.2257370610066048
  0.0004802943701122  0.5002409516775296  0.0586512807316969
  0.3333336024939118  0.6666664265060870  0.1419364057385068
  0.1709226040016806  0.8290773669983204  0.2272818214484744
  0.4997591733984652  0.5002408266015347  0.0586513118662484
  0.8315159121039623  0.6630307748292450  0.1406708664035712
  0.6581550301688086  0.8290770536981368  0.2272819566009139
-0.0000005416736053  0.0000005416736053  0.3091068858783126
  0.3331544188724495  0.1665767118844647  0.3921859222862220
  0.1666925812775069  0.3333843830645740  0.4754552717240216
  0.5008630015481049  0.0017276530531167  0.3094996020010110
  0.8334232812335318  0.1665766897664694  0.3921859295056895
  0.6666669409958835  0.3333330880041153  0.4756446476846606
-0.0017276530531166  0.4991369984518951  0.3094996020010110
  0.3333336353236157  0.6666663936763831  0.3924485311206735
  0.1666925872139988  0.8333073837860023  0.4754552782747206
  0.5008631907950399  0.4991368092049600  0.3094996515322195
  0.8334232591155364  0.6668456101275494  0.3921859222862220
  0.6666156459354251  0.8333073897224943  0.4754552717240216
-0.0000005748778812  0.0000005748778812  0.5588508827363300
  0.3333154383176266  0.1666572521887512  0.6421501995421366
  0.1666700218060954  0.3333392864289034  0.7254879272608362
  0.5000101404696861  0.0000220374062309  0.5588054491714343
  0.8333427190345494  0.1666572519654519  0.6421501979003823
  0.6666669538752452  0.3333330751247538  0.7254842910797558
-0.0000220374062309  0.4999898595303142  0.5588054491714343
  0.3333336580765073  0.6666663709234913  0.6421445657505142
  0.1666700188602197  0.8333299521397813  0.7254879293086937
  0.5000101369266692  0.4999898630733307  0.5588054547253044
  0.8333427188112499  0.6666845906823722  0.6421501995421366
  0.6666607425710954  0.8333299491939057  0.7254879272608362
-0.0000005840838970  0.0000005840838970  0.8088208240602341
  0.3333870779633029  0.1666930633295536  0.8921639699361049
  0.1666097551631766  0.3332186999712419  0.9755309780853136
  0.4999962031787208 -0.0000058542171093  0.8088220790675031
  0.8333069075704166  0.1666930634295846  0.8921639653034098
  0.6666669795513346  0.3333330494486643  0.9753694079912246
  0.0000058542171093  0.5000037968212793  0.8088220790675031
  0.3333336479774508  0.6666663810225479  0.8921352826897889
  0.1666097396163052  0.8333902313836961  0.9755309788678483
  0.4999961998308575  0.5000038001691424  0.8088220793447218
  0.8333069076704476  0.6666129510366959  0.8921639699361049
  0.6667813290287569  0.8333902158368246  0.9755309780853136
  0.3320749809557055  0.1660384853877812  0.0243889636292841
  0.1678061652444212  0.3356119841426177  0.1073628414138458
  0.4969283493406945 -0.0061442049198037  0.1929455206144616
  0.8339615108461442  0.1660384601538569  0.0243889666162888
  0.6666666881760649  0.3333333408239340  0.1048800649142777
  0.0061442049198035  0.5030716506593056  0.1929455206144616
  0.3333327503457960  0.6666672786542028  0.0242582292277727
  0.1678061146419042  0.8321938563580970  0.1073628777835048
  0.4969287246524965  0.5030712753475036  0.1929455594469908
  0.8339614856122201  0.6679250480442932  0.0243889636292841
  0.6643880448573811  0.8321938057555801  0.1073628414138458
  0.0000005572400194 -0.0000005572400194  0.4411407981427943
  0.3359104972910239  0.1679562038269527  0.2755236024445167
  0.1668443830289346  0.3336884267093317  0.3580644383024161
  0.5002635264167460  0.0005254447373193  0.4411867147136957
  0.8320437524719120  0.1679562185280894  0.2755236341078465
  0.6666667508978071  0.3333332781021919  0.3575899610062249
-0.0005254447373193  0.4997364735832539  0.4411867147136957
  0.3333328646806275  0.6666671643193710  0.2737785068982857
  0.1668443727794743  0.8331555982205266  0.3580644384908689
  0.5002635053388722  0.4997364946611277  0.4411867058969970
  0.8320437671730485  0.6640895317089750  0.2755236024445167
  0.6663116022906673  0.8331555879710667  0.3580644383024161
  0.0000005349175002 -0.0000005349175002  0.6911885202138944
  0.3332422864319703  0.1666220958229256  0.5245040107630040
  0.1666441579021352  0.3332879942155523  0.6078392389036256
  0.4999815339992577 -0.0000385235517543  0.6911801045085189
  0.8333778964283709  0.1666220745716305  0.5245040092760972
  0.6666668029777868  0.3333332260222122  0.6078595715995381
  0.0000385235517543  0.5000184660007421  0.6911801045085189
  0.3333327126483423  0.6666673163516563  0.5245115098648168
  0.1666441635806015  0.8333558074193997  0.6078392373973914
  0.4999815468282131  0.5000184531717869  0.6911801059201459
  0.8333778751770756  0.6667577425680286  0.5245040107630040
  0.6667120347844466  0.8333558130978659  0.6078392389036256
  0.0000005279933489 -0.0000005279933489  0.9411856743778257
  0.3333306192854973  0.1666662541098961  0.7745175584455732
  0.1667452185273500  0.3334901443475534  0.8578518910811340
  0.5002701261408888  0.0005386927542827  0.9411779674374269
  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
  0.5002701270349420  0.4997298729650582  0.9411779593448792
  0.8333337168901050  0.6666694097145012  0.7745175584455732
  0.6665098846524455  0.8332547524726509  0.8578518910811340

  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
  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
  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
  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
  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
  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
不胜感激~

回复此楼

» 猜你喜欢

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

金虫 (正式写手)

应助: 30 (小学生)
金币: 2656.5
红花: 7
帖子: 666
在线: 329小时
虫号: 728110
注册: 2009-03-21
专业: 金属结构材料

【答案】应助回帖

感谢参与，应助指数 +1

把LREAL=Auto试试

赞一下

回复此楼

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

查看全部 9 个回答

漫天飘雪

版主 (知名作家)

认真做事，踏实做人

1ST强帖: 1
应助: 362 (硕士)
贵宾: 0.108
金币: 16511.2
散金: 13541
红花: 392
沙发: 2
帖子: 5768
在线: 2314.2小时
虫号: 914852
注册: 2009-11-27
性别: GG
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

赞一下

回复此楼

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

银虫 (小有名气)

应助: 2 (幼儿园)
金币: 222.9
散金: 41
红花: 1
帖子: 176
在线: 309.1小时
虫号: 3774580
注册: 2015-03-30
专业: 理论和计算化学

我好想也出现过这样的错误，可能是原子太多，内存不足

赞一下

回复此楼

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

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 118.2
帖子: 145
在线: 82.6小时
虫号: 3850550
注册: 2015-05-05
性别: GG
专业: 金属材料

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~

赞一下

回复此楼

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

查看全部 9 个回答

最具人气热帖推荐 [查看全部]		作者	回/看	最后发表

[基金申请] 2019年青年基金涵评意见，大家看看几个A，几个B? +4	Tide man 2026-08-11	4/200	2026-08-12 00:39 by liuqidi
[基金申请] 是这周出结果还是下周出结果？ +3	yuleib84 2026-08-11	3/150	2026-08-11 21:53 by jnhyjjm
[基金申请] 帮忙看看fileCode +7	wwncly 2026-08-10	13/650	2026-08-11 19:36 by 冰心玉壶晴
[硕博家园] 读博的好处 +3	lnee 2026-08-11	3/150	2026-08-11 18:10 by 希望我好好的
[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
[基金申请] 听说今天filecode变了 +26	布布和一二 2026-08-06	49/2450	2026-08-11 13:18 by WH3796
[基金申请] FileCode能看出啥？ +7	要乐观耀哥 2026-08-10	17/850	2026-08-11 10:50 by 要乐观耀哥
[基金申请] filecode +9	documentary 2026-08-10	9/450	2026-08-11 10:08 by wk7465
[基金申请] 关于代码变化问题，想知道的进来 +17	且听虎啸 2026-08-07	24/1200	2026-08-10 18:35 by zhangduo2008
[基金申请] 关于Filecode分析方法 +3	majunge000 2026-08-10	3/150	2026-08-10 15:46 by lch2012
[基金申请] 国自然结果 +4	Vierhys 2026-08-10	8/400	2026-08-10 15:06 by Vierhys
[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] 2026国自然放榜时间 +9	布布和一二 2026-08-08	9/450	2026-08-10 11:22 by xxxx2020
[基金申请] 这样的filecode谁见过 +11	布布和一二 2026-08-08	22/1100	2026-08-10 11:10 by wmfsnow
[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
[基金申请] fileCode有新解读？ +10	Tide man 2026-08-08	18/900	2026-08-09 12:55 by 仁砚薪传
[基金申请] 关于filecode，很负责任的告诉大家 +6	爱看书的可乐 2026-08-08	7/350	2026-08-08 22:13 by a_niu
[基金申请] 关于豆爷回答的JTJC与%2F数量 +5	yang182083 2026-08-06	7/350	2026-08-08 18:29 by zhanghaozhu
[基金申请] filecode +14	等待解的谜 2026-08-06	19/950	2026-08-07 12:20 by wlwhappy
[基金申请] 影响面上的因素 +8	布布和一二 2026-08-05	11/550	2026-08-06 10:41 by 宝贝虫子

24小时热门版块排行榜

lovely92

[求助] VASP计算DOS时发生错误，一直未解决。 已有1人参与

» 猜你喜欢

nfer

【答案】应助回帖

漫天飘雪

刘世强0829

lovely92

[求助] VASP计算DOS时发生错误，一直未解决。已有1人参与