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yanglina062银虫 (小有名气)
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[求助]
Quntum espresso “relax” 计算出错
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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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yanglina062
银虫 (小有名气)
- 应助: 0 (幼儿园)
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- 在线: 133.3小时
- 虫号: 1573758
- 注册: 2012-01-11
- 专业: 理论和计算化学
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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} |
7楼2012-05-24 22:37:15
043114076
木虫 (正式写手)
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2楼2012-05-23 21:53:49
yanglina062
银虫 (小有名气)
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- 专业: 理论和计算化学
3楼2012-05-23 22:10:21
043114076
木虫 (正式写手)
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4楼2012-05-24 09:04:31
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