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

326求调剂已经有8人回复
333求调剂已经有7人回复
一志愿东华大学控制学硕320求调剂已经有3人回复
考研化学学硕调剂，一志愿985 已经有7人回复
化学工程321分求调剂已经有21人回复
0703化学调剂已经有15人回复
0703化学调剂，六级已过，有科研经历已经有14人回复
326求调剂已经有4人回复
311求调剂已经有13人回复
311求调剂已经有7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:

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

回复此楼

7楼2017-07-19 09:25:33

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] 326求调剂 +4	mlpqaz03 2026-03-15	4/200	2026-03-21 19:10 by ColorlessPI
[考研] 0703化学 305求调剂 +5	FY_yy 2026-03-14	5/250	2026-03-21 19:00 by ColorlessPI
[考研] 求调剂 +4	要好好无聊 2026-03-21	4/200	2026-03-21 18:57 by 学员8dgXkO
[考研] 化学调剂 +4	yzysaa 2026-03-21	4/200	2026-03-21 18:35 by 学员8dgXkO
[考研] 297求调剂 +3	喜欢还是不甘心 2026-03-20	3/150	2026-03-21 18:33 by 学员8dgXkO
[考研] 材料学硕333求调剂 +3	北道巷 2026-03-18	3/150	2026-03-21 18:17 by 学员8dgXkO
[考研] 266求调剂 +3	哇呼哼呼哼 2026-03-20	3/150	2026-03-21 16:46 by barlinike
[考研] 299求调剂 +4	某某某某位 2026-03-21	4/200	2026-03-21 16:30 by barlinike
[考研] 材料与化工（0856）304求 B区调剂 +3	邱gl 2026-03-21	3/150	2026-03-21 13:47 by lature00
[考研] 085601调剂 358分 +3	zzzzggh 2026-03-20	4/200	2026-03-21 10:21 by luoyongfeng
[考研] 346求调剂[0856] +4	WayneLim327 2026-03-16	7/350	2026-03-21 04:02 by JourneyLucky
[考研] 301求调剂 +10	yy要上岸呀 2026-03-17	10/500	2026-03-21 03:14 by JourneyLucky
[考研] 085600材料与化工 +8	安全上岸！ 2026-03-16	8/400	2026-03-20 22:13 by luoyongfeng
[考研] 350求调剂 +5	weudhdk 2026-03-19	5/250	2026-03-20 22:04 by luoyongfeng
[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] 材料专硕306英一数二 +10	z1z2z3879 2026-03-16	13/650	2026-03-18 14:20 by 007_lilei
[考研] 326求调剂 +5	上岸的小葡 2026-03-15	6/300	2026-03-17 17:26 by ruiyingmiao
[考研] 材料专硕326求调剂 +6	墨煜姒莘 2026-03-15	7/350	2026-03-17 17:10 by ruiyingmiao
[考研] 材料工程专硕274一志愿211求调剂 +6	薛云鹏 2026-03-15	6/300	2026-03-17 11:05 by 学员h26Tkc
[考研] 302求调剂 +4	小贾同学123 2026-03-15	8/400	2026-03-17 10:33 by 小贾同学123

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