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yanglina062

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 2262.3
红花: 1
帖子: 114
在线: 133.3小时
虫号: 1573758
注册: 2012-01-11
专业: 理论和计算化学

[求助] Quntum espresso “relax” 计算出错

最近在用Quntum espresso优化一个二氧化钛的cluster,可是老是会出现同样的错误。哪位高手给我看看，谢谢了！下面是我的输入和输出文件：
输入文件：
&CONTROL
  calculation  = 'relax',
  prefix    = 'tio2-opt',
  pseudo_dir = '/home/yanglina/espresso-4.3.2/pseudo-new',
  outdir    = '/scratch/yanglina/',
  nstep       = 300
  forc_conv_thr= 1.0D-3
  tprnfor    = .TRUE
  etot_conv_thr= 1.0D-4
/
&SYSTEM
  ibrav    = 6,
  celldm(1) = 66.1404,
  celldm(3) = 1.7143,
  nat    = 114,
  ntyp    = 2,
  ecutwfc = 25.D0,
  ecutrho = 200.D0,
/
&ELECTRONS
  conv_thr = 1.D-6,
  mixing_beta = 0.7D0,
/
&EE
  which_compensation='martyna-tuckerman'
/
&IONS
/
ATOMIC_SPECIES
   O    15.9989995956  O.pbe-van_ak.UPF
   Ti    47.9000015259  Ti.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS {crystal}
  O 0.3801050751713581 0.2723498562115601 1.5401106113869194
  O 0.3415217759647393 0.2847308199123059 1.4814234221664027
  O 0.3234942302591234 0.3324900497786905 1.5572849396990445
  ......
  ......
K_POINTS {Gamma}
输出文件：

Initial potential from superposition of free atoms
   Check: negative starting charge= -0.896111

   starting charge  873.99821, renormalised to  912.00000

   negative rho (up, down):  0.935E+00 0.000E+00
   Starting wfc are  684 atomic wfcs

   total cpu time spent up to now is    1040.9 secs

   Self-consistent Calculation

   iteration #  1    ecut= 25.00 Ry    beta=0.70
   Davidson diagonalization with overlap
rank 4 in job 1  c2_50670 caused collective abort of all ranks
  exit status of rank 4: return code 41

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come on!

1楼2012-05-23 20:05:54

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

yanglina062

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 2262.3
红花: 1
帖子: 114
在线: 133.3小时
虫号: 1573758
注册: 2012-01-11
专业: 理论和计算化学

引用回帖:

6楼: Originally posted by 043114076 at 2012-05-24 19:42:30:
能不能把完整的初始文件附上

输入文件：
&CONTROL
  calculation  = 'relax',
  prefix    = 'tio2-opt',
  pseudo_dir = '/home/yanglina/espresso-4.3.2/pseudo-new',
  outdir    = '/scratch/yanglina/',
  nstep       = 300
  forc_conv_thr= 1.0D-3
  tprnfor    = .TRUE
  etot_conv_thr= 1.0D-4
/
&SYSTEM
  ibrav    = 6,
  celldm(1) = 66.1404,
  celldm(3) = 1.7143,
  nat    = 114,
  ntyp    = 2,
  ecutwfc = 25.D0,
  ecutrho = 200.D0,
/
&ELECTRONS
  conv_thr = 1.D-6,
  mixing_beta = 0.7D0,
/
&EE
  which_compensation='martyna-tuckerman'
/
&IONS
/
ATOMIC_SPECIES
   O    15.9989995956  O.pbe-van_ak.UPF
   Ti    47.9000015259  Ti.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS {crystal}
  O 0.3373429082725292 0.3011755527836822 0.5414774336280653
  O 0.3044106060877458 0.3036187361589792 0.4812127377178885
  O 0.2815672636826734 0.3659219992095049 0.5529294989826210
  O 0.2519655150252034 0.4245320810076478 0.5260910032458588
  O 0.3548469918793064 0.4083992663403931 0.5397017433896345
  O 0.3077411730377633 0.3597856324151362 0.5146389383957004
  O 0.3558065347119876 0.3498722197470593 0.4721709937017791
  O 0.3219146896945233 0.4108424497156903 0.4794370474794608
  O 0.2990713472894500 0.4731457127662217 0.5511538087441925
  O 0.2694696008261423 0.5317558080050109 0.5243153127848435
  O 0.3723510776802486 0.5156229933377644 0.5379260529286255
  O 0.2661400166430217 0.4755882513244821 0.4908791223697601
  O 0.3252452566445415 0.4670093459718541 0.5128632481572694
  O 0.3733106183187656 0.4570959333037791 0.4703953034633517
  O 0.3394187754954647 0.5180661767130567 0.4776613570184482
  O 0.3165754308962286 0.5803694263229283 0.5493781185057671
  O 0.2869736844329215 0.6389795215617197 0.5225396225464190
  O 0.3898551612870279 0.6228467068944690 0.5361503626901971
  O 0.2836441002497984 0.5828119648811833 0.4891034321313357
  O 0.3427493402513190 0.5742330595285596 0.5110875579188463
  O 0.3908147019255441 0.5643196468604861 0.4686196132249260
  O 0.3569228591022431 0.6252898902697678 0.4758856667800198
  O 0.3340795145030064 0.6875931398796403 0.5476024282673406
  O 0.3011481838565773 0.6900356784378952 0.4873277418929066
  O 0.3602534238580993 0.6814567730852708 0.5093118676804170
  O 0.4083187855323237 0.6715433604171934 0.4668439229864996
  O 0.4183366138434645 0.2888201657832897 0.5592857501503840
  O 0.5255042153467878 0.2703284141552123 0.5388035055813821
  O 0.3854052831970362 0.2912627043415464 0.4990110637759523
  O 0.4445105366212630 0.2826837968222349 0.5209951900678619
  O 0.4925758714500823 0.2727703884875315 0.4785272443651438
  O 0.4115811943407879 0.2851264203049623 0.4607289183070802
  O 0.3887348517632926 0.3474302497481118 0.5324472539092213
  O 0.5430082989535675 0.3775521277119225 0.5370278153429542
  O 0.4916163554628077 0.3312974307474936 0.5460579950617969
  O 0.5396787035419050 0.3213845866387263 0.5035916242008864
  O 0.4029093668038146 0.3984864178982576 0.4972353735375225
  O 0.5987839838115350 0.3128056747860453 0.5255757515015952
  O 0.4620146202280452 0.3899075103789461 0.5192194998294325
  O 0.5100799550568577 0.3799941020442424 0.4767515541267157
  O 0.4586840264326174 0.3337406184561574 0.4857932981428247
  O 0.6129574736228853 0.3638624964199688 0.4903738595765579
  O 0.5658546146856546 0.3152483026021434 0.4653094787320156
  O 0.4290852779475656 0.3923501338616733 0.4589532280686530
  O 0.4533447832511889 0.5032676063373733 0.5557343694509412
  O 0.4062389353700710 0.4546539633048272 0.5306715636707952
  O 0.5605123847545082 0.4847758547092951 0.5352521248819420
  O 0.5091204390695849 0.4385211443042054 0.5442823048233687
  O 0.5571827871486815 0.4286083001954365 0.5018159339624599
  O 0.4204134526047572 0.5057101448956223 0.4954596830765106
  O 0.6162880674183116 0.4200293883427559 0.5238000612631641
  O 0.4795187060289874 0.4971312373763192 0.5174438093684177
  O 0.5275840408577960 0.4872178290416123 0.4749758636657032
  O 0.4761881100393987 0.4409643320128708 0.4840176079043961
  O 0.6304615594238278 0.4710862234173398 0.4885981691155447
  O 0.5833586982924327 0.4224720161588544 0.4635337884935873
  O 0.4708488668579672 0.6104913198940781 0.5539586792125189
  O 0.4237430189768496 0.5618776768615349 0.5288958734323659
  O 0.5780164683612854 0.5919995682659973 0.5334764346435128
  O 0.5266245226763573 0.5457448578609143 0.5425066145849447
  O 0.5746868707554584 0.5358320137521501 0.5000402437240317
  O 0.4379175362115340 0.6129338584523343 0.4936839928380839
  O 0.6337921510250882 0.5272531018994656 0.5220243710247394
  O 0.4970227896357608 0.6043549509330246 0.5156681191299942
  O 0.5450881244645740 0.5944415425983164 0.4732001734272759
  O 0.4936921936461766 0.5481880455695820 0.4822419176659712
  O 0.6479656430306050 0.5783099369740450 0.4868224788771171
  O 0.4640934473552883 0.6067975744157520 0.4554018473692124
  O 0.4412471025836285 0.6691013904182460 0.5271201831939446
  O 0.5441286062831354 0.6529685714176230 0.5407309243465149
  O 0.5921909543622344 0.6430557273088559 0.4982645534856026
  O 0.6512962346318658 0.6344768154561767 0.5202486807863138
  O 0.5111962772529487 0.6554117591262896 0.4804662274275408
  O 0.6183668655059866 0.6369194432722741 0.4599824080167349
  O 0.2495828013969948 0.3747196524667989 0.4910328560833822
  O 0.5963522267668011 0.5342591270798052 0.4576194329236457
Ti 0.2541568730942218 0.3690318328043796 0.5248850554079290
Ti 0.3351515502035113 0.3566758009869476 0.5426833814659948
Ti 0.2716609567009996 0.4762555463610974 0.5231093651695000
Ti 0.3526556338102876 0.4638995145436637 0.5409076912275663
Ti 0.3197263183752245 0.4663421336930226 0.4806414204755811
Ti 0.2891650403077756 0.5834792599178018 0.5213336749310773
Ti 0.3701597174170679 0.5711232281003702 0.5391320009891372
Ti 0.3372304019820022 0.5735658472497274 0.4788657302371554
Ti 0.3066691239145541 0.6907029734745108 0.5195579846926468
Ti 0.3876638010238456 0.6783469416570792 0.5373563107507100
Ti 0.3547344855887797 0.6807895608064369 0.4770900399987278
Ti 0.3909262098323112 0.2919300015448481 0.5312413060712924
Ti 0.4719209137870121 0.2795739653940461 0.5490396331381534
Ti 0.3579978896115343 0.2943719736045921 0.4709650775764097
Ti 0.4389915715065355 0.2820165888767740 0.4887733613773729
Ti 0.5451996570225858 0.3220518795086589 0.5358218675050254
Ti 0.4894249973937923 0.3867976789507587 0.5472639428997282
Ti 0.5122713099564018 0.3244938559017723 0.4755456380013448
Ti 0.3755019732183118 0.4015956871613042 0.4691893873379808
Ti 0.5932649918514004 0.3121384711739539 0.4933539218023094
Ti 0.4564956551133164 0.3892403024334844 0.4869976711389458
Ti 0.5627037406293611 0.4292755930653685 0.5340461772665971
Ti 0.4259343792400310 0.5063774420989293 0.5276899253718513
Ti 0.5069290831947294 0.4940214059481310 0.5454882524387098
Ti 0.5297753935631789 0.4317175694584842 0.4737699477629179
Ti 0.3930060590192543 0.5088194141586685 0.4674136968769688
Ti 0.6107690754581781 0.4193621847306645 0.4915782315638805
Ti 0.5802078242361368 0.5364993066220815 0.5322704870281738
Ti 0.4434384628468106 0.6136011556556360 0.5259142351334277
Ti 0.5244331668015035 0.6012451195048350 0.5437125622002885
Ti 0.4105101426260316 0.6160431277153791 0.4656380066385412
Ti 0.6282731590649567 0.5265858982873767 0.4898025413254535
Ti 0.4915038245210379 0.6036877429875620 0.4834462904395065
Ti 0.5977119078429162 0.6437230201787882 0.5304947967897429
Ti 0.5647835607767323 0.6461649965719035 0.4702185672860617
Ti 0.6457772426717354 0.6338096118440839 0.4880268510870277
Ti 0.3054779338250356 0.3627274894455362 0.4792453114817094
Ti 0.5438037095711999 0.5428012979023625 0.4687750978895950
K_POINTS {Gamma}