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[求助]
求助:vasp優(yōu)化出錯(cuò)!!
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在用vasp進(jìn)行優(yōu)化晶體時(shí),出現(xiàn)了這樣的錯(cuò)誤信息,但不知道根本原因在什么地方,麻煩各位大俠指導(dǎo)一下啊! 以下是 out 文件的內(nèi)容: running /opt/vasp/bin/vasp-intel.mpich on 16 LINUX ch_p4 processors Created /home/liaoy271/vasp-lihaijiao/cif-NDI-CycloHexane-opt/PI11309 running on 16 nodes distr: one band on 4 nodes, 4 groups vasp.4.6.36 17Feb09 complex POSCAR found : 4 types and 116 ions LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small | | please check the nearest neigbor list in the OUTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... 4 reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.466579028730E+05 0.46658E+05 -0.23023E+05 5376 0.110E+03 DAV: 2 0.432967695633E+05 -0.33611E+04 -0.32721E+04 4528 0.451E+02 DAV: 3 0.430265038097E+05 -0.27027E+03 -0.26324E+03 4144 0.118E+02 DAV: 4 0.430181592116E+05 -0.83446E+01 -0.82865E+01 4376 0.188E+01 DAV: 5 0.430179938704E+05 -0.16534E+00 -0.16513E+00 4352 0.231E+00 0.223E+02 RMM: 6 0.440645298423E+05 0.10465E+04 -0.85207E+02 3872 0.528E+01 0.153E+02 RMM: 7 0.444508147350E+05 0.38628E+03 -0.17935E+03 4055 0.756E+01 0.580E+01 RMM: 8 0.445692884840E+05 0.11847E+03 -0.53496E+02 4160 0.270E+01 0.351E+01 RMM: 9 0.446637434712E+05 0.94455E+02 -0.64548E+01 3964 0.103E+01 0.256E+01 RMM: 10 0.446804700179E+05 0.16727E+02 -0.94208E+01 3977 0.124E+01 0.182E+01 RMM: 11 0.446946931090E+05 0.14223E+02 -0.16312E+01 3866 0.632E+00 0.101E+01 RMM: 12 0.446976549501E+05 0.29618E+01 -0.26086E+00 3941 0.218E+00 0.770E+00 RMM: 13 0.446986528602E+05 0.99791E+00 -0.15190E+00 3907 0.157E+00 0.631E+00 RMM: 14 0.446992856487E+05 0.63279E+00 -0.19948E+00 3930 0.204E+00 0.386E+00 RMM: 15 0.446993507132E+05 0.65064E-01 -0.80142E-01 3860 0.132E+00 0.265E+00 RMM: 16 0.446995118171E+05 0.16110E+00 -0.32102E-01 4000 0.738E-01 0.174E+00 RMM: 17 0.446994310176E+05 -0.80799E-01 -0.26387E-01 3984 0.625E-01 0.150E+00 RMM: 18 0.446994972974E+05 0.66280E-01 -0.53282E-02 3811 0.375E-01 0.772E-01 RMM: 19 0.446995019712E+05 0.46738E-02 -0.60477E-02 3984 0.318E-01 0.362E-01 RMM: 20 0.446995023925E+05 0.42129E-03 -0.70397E-03 3902 0.138E-01 0.225E-01 RMM: 21 0.446995008464E+05 -0.15461E-02 -0.92409E-03 3952 0.112E-01 0.234E-01 RMM: 22 0.446995026384E+05 0.17920E-02 -0.15420E-03 3288 0.619E-02 0.105E-01 RMM: 23 0.446995020558E+05 -0.58259E-03 -0.17440E-03 3338 0.531E-02 0.564E-02 RMM: 24 0.446995022038E+05 0.14797E-03 -0.17716E-04 2521 0.238E-02 0.339E-02 RMM: 25 0.446995021915E+05 -0.12355E-04 -0.81477E-05 2211 0.181E-02 1 F= 0.44699502E+05 E0= 0.44699502E+05 d E =0.446995E+05 damped: g(F)= 0.530E+08 g(S)= 0.000E+00 dE (1.order)=-0.884E+08 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 bond charge predicted REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 REAL_OPTLAY: internal error (1) 2640089 2643153 問題到底出在了什么地方???求原因 |
vasp編譯問題集錦 |
新蟲 (初入文壇)
金蟲 (正式寫手)
金蟲 (正式寫手)
榮譽(yù)版主 (著名寫手)
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POSCAR我用的就是Direct的坐標(biāo),內(nèi)容如下: NDI-CycloHexane-opt 1.000000 7.004989011320049 -0.558120998550918 -1.000116944292960 0.000000000000000 10.221302179506349 -1.133859671749008 0.000000000000000 0.000000000000000 14.523999999999999 52 52 4 8 Direct 0.2563886962702822 0.2854916001828322 0.0995680316397339 -0.3180590285580115 -0.1296816588863387 -0.1873545185157640 -0.0716632102047225 0.4322348737932086 -0.1696211717633248 -0.3867243753876360 0.4070089047739701 -0.1450205602747418 -0.4381163189607438 0.3084223543357202 -0.2372252743539481 -0.5221992488623007 0.5153501521893991 -0.2715454119173071 -0.3159176975757987 0.5776837036486345 -0.2304421913903733 -0.3450397989338930 0.5492867683861356 -0.3924033347886838 -0.4081376852097643 0.3997738953239531 -0.3954074577841470 -0.2448255089663329 -0.2915129799712987 -0.0919436072496013 0.3294794604631465 0.1236524841237743 0.1949685042870578 0.0830836421098576 -0.4382640485557730 0.1771663059785734 -0.0389722238762734 -0.3181347307220129 0.2966333707791338 0.1658817734220868 -0.2530419171210905 0.3382668099189709 0.1007853115628169 -0.4275139825170826 0.4217885041272987 0.0523912313648071 -0.5240779755416715 0.3286399391973114 0.3564602308390281 -0.5553159431486999 0.4000173205599776 0.4195581171148994 -0.4058030700865175 0.4030214435554407 0.3981448072927711 -0.4129402446440287 0.1525733322646462 0.4495367508658790 -0.3145493639907902 0.2448316223505860 0.5336196807674358 -0.5213793269519632 0.2791593976886009 0.3273381294809337 -0.5836150435186932 0.2379949633802778 0.0503926557814085 0.3123012257444598 -0.2890729610145734 -0.1544613415169517 0.2470127423585262 -0.3306528241476772 -0.0893648796576819 0.4214848077545182 -0.4141745183560049 -0.0408280440608579 0.5180565957532047 -0.3210155148071788 -0.2563886962702822 -0.2854916001828322 -0.0995680316397339 0.3180590285580115 0.1296816588863387 0.1873545185157640 0.0716632102047225 -0.4322348737932086 0.1696211717633248 0.3867243753876360 -0.4070089047739701 0.1450205602747418 0.4381163189607438 -0.3084223543357202 0.2372252743539481 0.5221992488623007 -0.5153501521893991 0.2715454119173071 0.3159176975757987 -0.5776837036486345 0.2304421913903733 0.3450397989338930 -0.5492867683861356 0.3924033347886838 0.4081376852097643 -0.3997738953239531 0.3954074577841470 0.2448255089663329 0.2915129799712987 0.0919436072496013 -0.3294794604631465 -0.1236524841237743 -0.1949685042870578 -0.0830836421098576 0.4382640485557730 -0.1771663059785734 0.0389722238762734 0.3181347307220129 -0.2966333707791338 -0.1658817734220868 0.2530419171210905 -0.3382668099189709 -0.1007853115628169 0.4275139825170826 -0.4217885041272987 -0.0523912313648071 0.5240779755416715 -0.3286399391973114 -0.3564602308390281 0.5553159431486999 -0.4000173205599776 -0.4195581171148994 0.4058030700865175 -0.4030214435554407 -0.3981448072927711 0.4129402446440287 -0.1525733322646462 -0.4495367508658790 0.3145493639907902 -0.2448316223505860 -0.5336196807674358 0.5213793269519632 -0.2791593976886009 -0.3273381294809337 0.5836150435186932 -0.2379949633802778 -0.0503926557814085 -0.3123012257444598 0.2890729610145734 0.1544613415169517 -0.2470127423585262 0.3306528241476772 0.0893648796576819 -0.4214848077545182 0.4141745183560049 0.0408280440608579 -0.5180565957532047 0.3210155148071788 0.0271235257746958 0.2794299746871916 -0.0587330572093161 0.0713776994070941 0.1744237046862711 0.0009748038531056 0.1985727597505359 0.2010338400010224 0.0823836508906312 -0.0159886046671891 0.0466747206588069 -0.0249289376892100 -0.2315492568766134 -0.1094021566746895 -0.1325821418821634 -0.1473235715762424 0.0170013192125558 -0.1085144374831663 -0.1938618315896677 0.1198283368852928 -0.1691005221631442 -0.1478945931714991 0.3530329950731498 -0.2010893701934673 -0.3554609430473288 0.3846486205449858 -0.2074748659836231 -0.3878664185781496 0.4994005183990484 -0.2642289775185213 -0.3279091510761905 0.4729326001983865 -0.3595227413494677 -0.0157030938695607 -0.2854591494497558 0.0662781914245647 -0.0599572675019591 -0.1803550445563298 0.0065779681367989 -0.1871523278454008 -0.2070630147635866 -0.0748385166753826 0.0274090365723242 -0.0525082256363598 0.0324893474537704 0.2429696887817484 0.1033729819121251 0.1401272760974120 0.1587440034813774 -0.0230304939751201 0.1161284232544601 0.2051395080959886 -0.1258653066219549 0.1767040693155992 0.1594577804754483 -0.3589565399691108 0.2086525808022106 0.0962171388007629 -0.3319830619251577 0.3042416817147713 0.1334762978912661 -0.4477417842624700 0.3593235716503986 0.3391868275825113 -0.4788717350425428 0.3669962231644883 0.3668813749524639 -0.3906777953075501 0.2150200001988717 0.3992868504832847 -0.5053318582691071 0.2717817495084258 -0.0847967068956278 0.3259538871625934 -0.2966965474995228 -0.1220558659861310 0.4417126094999058 -0.3518472889911951 -0.0271235257746958 -0.2794299746871916 0.0587330572093161 -0.0713776994070941 -0.1744237046862711 -0.0009748038531056 -0.1985727597505359 -0.2010338400010224 -0.0823836508906312 0.0159886046671891 -0.0466747206588069 0.0249289376892100 0.2315492568766134 0.1094021566746895 0.1325821418821634 0.1473235715762424 -0.0170013192125558 0.1085144374831663 0.1938618315896677 -0.1198283368852928 0.1691005221631442 0.1478945931714991 -0.3530329950731498 0.2010893701934673 0.3554609430473288 -0.3846486205449858 0.2074748659836231 0.3878664185781496 -0.4994005183990484 0.2642289775185213 0.3279091510761905 -0.4729326001983865 0.3595227413494677 0.0157030938695607 0.2854591494497558 -0.0662781914245647 0.0599572675019591 0.1803550445563298 -0.0065779681367989 0.1871523278454008 0.2070630147635866 0.0748385166753826 -0.0274090365723242 0.0525082256363598 -0.0324893474537704 -0.2429696887817484 -0.1033729819121251 -0.1401272760974120 -0.1587440034813774 0.0230304939751201 -0.1161284232544601 -0.2051395080959886 0.1258653066219549 -0.1767040693155992 -0.1594577804754483 0.3589565399691108 -0.2086525808022106 -0.0962171388007629 0.3319830619251577 -0.3042416817147713 -0.1334762978912661 0.4477417842624700 -0.3593235716503986 -0.3391868275825113 0.4788717350425428 -0.3669962231644883 -0.3668813749524639 0.3906777953075501 -0.2150200001988717 -0.3992868504832847 0.5053318582691071 -0.2717817495084258 0.0847967068956278 -0.3259538871625934 0.2966965474995228 0.1220558659861310 -0.4417126094999058 0.3518472889911951 -0.1034976641402865 0.2470561711212705 -0.1409654873664494 0.1149180960454216 -0.2529875109913291 0.1485871109123991 0.1034976641402865 -0.2470561711212705 0.1409654873664494 -0.1149180960454216 0.2529875109913291 -0.1485871109123991 -0.3060675750576197 0.0965803810559547 -0.2410902484682101 0.1020701101521446 0.3902602038122083 -0.0367954865560300 0.3173452515639405 -0.1025195159001111 0.2485637302832306 -0.0906496782470096 -0.3961915436822669 0.0444171101019797 0.3060675750576197 -0.0965803810559547 0.2410902484682101 -0.1020701101521446 -0.3902602038122083 0.0367954865560300 -0.3173452515639405 0.1025195159001111 -0.2485637302832306 0.0906496782470096 0.3961915436822669 -0.0444171101019797 但真的沒看出錯(cuò)誤到底是出在了哪里,呵呵,求高手指點(diǎn)一下! 謝謝 |
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