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

求调剂已经有4人回复
求调剂已经有4人回复
277材料科学与工程080500求调剂已经有4人回复
学校已经提交到NSFC，还能修改吗？已经有9人回复
286分人工智能专业请求调剂愿意跨考！已经有7人回复
286求调剂已经有6人回复
280求调剂已经有10人回复
材料学硕301分求调剂已经有4人回复
278求调剂已经有8人回复
求助已经有5人回复

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

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:

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

赞一下

回复此楼

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

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: 16867.2
散金: 13424
红花: 392
沙发: 2
帖子: 5766
在线: 2306.6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

[考研] 265求调剂 +12	梁梁校校 2026-03-19	14/700	2026-03-21 13:38 by lature00
[考研] 0856材料专硕353求调剂 +3	NIFFFfff 2026-03-20	3/150	2026-03-21 10:23 by luoyongfeng
[考研] 08工科 320总分求调剂 +6	梨花珞晚风 2026-03-17	6/300	2026-03-21 03:40 by JourneyLucky
[考研] 化学求调剂 +4	临泽境llllll 2026-03-17	5/250	2026-03-21 02:23 by JourneyLucky
[考研] 332求调剂 +4	ydfyh 2026-03-17	4/200	2026-03-21 02:20 by JourneyLucky
[考研] 265求调剂 +9	梁梁校校 2026-03-17	9/450	2026-03-21 02:17 by JourneyLucky
[考研] 294求调剂材料与化工专硕 +15	陌の森林 2026-03-18	15/750	2026-03-20 23:28 by JourneyLucky
[考研] 药学383 求调剂 +3	药学chy 2026-03-15	5/250	2026-03-20 22:11 by 云游重阳
[考研] 一志愿苏州大学材料求调剂，总分315（英一） +5	sbdksD 2026-03-19	5/250	2026-03-20 22:10 by luoyongfeng
[考研] 一志愿华中农业071010，总分320求调剂 +3	困困困困坤坤 2026-03-20	3/150	2026-03-20 20:38 by 学员8dgXkO
[考研] 一志愿南京航空航天大学大学，080500材料科学与工程学硕 +5	@taotao 2026-03-20	5/250	2026-03-20 20:16 by JourneyLucky
[考研] 一志愿吉林大学材料学硕321求调剂 +11	Ymlll 2026-03-18	15/750	2026-03-20 19:40 by 丁丁*
[论文投稿] 申请回稿延期一个月，编辑同意了。但系统上的时间没变，给编辑又写邮件了，没回复 10+3	wangf9518 2026-03-17	4/200	2026-03-19 23:55 by babero
[考研] 材料学硕318求调剂 +5	February_Feb 2026-03-19	5/250	2026-03-19 23:51 by 23Postgrad
[考研] 材料工程专硕调剂 +5	204818@lcx 2026-03-17	6/300	2026-03-18 22:55 by 204818@lcx
[考研] 考研化学学硕调剂，一志愿985 +4	张vvvv 2026-03-15	6/300	2026-03-17 17:15 by ruiyingmiao
[考研] 085601求调剂 +4	Du.11 2026-03-16	4/200	2026-03-17 17:08 by ruiyingmiao
[考研] 有没有道铁/土木的想调剂南林，给自己招师弟中～ +3	TqlXswl 2026-03-16	7/350	2026-03-17 15:23 by TqlXswl
[考研] 321求调剂 +5	大米饭！ 2026-03-15	5/250	2026-03-16 16:33 by houyaoxu
[考研] 085601材料工程315分求调剂 +3	yang_0104 2026-03-15	3/150	2026-03-15 10:58 by peike

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

lovely92

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