| 查看: 1543 | 回复: 1 | ||
[求助]
CeO2的三个晶面的结构弛豫都不收敛 算到一半会出现error
|
|
本人初学者小白 三天以来已经出现这个问题十余次了 用了很多手段都不能解决 希望大佬赐教！ 这里是111面的out提示 N E dE d eps ncg rms rms(c) DAV: 1 0.950093602057E+04 0.95009E+04 -0.25686E+05 1920 0.118E+03 DAV: 2 0.294315864360E+04 -0.65578E+04 -0.57431E+04 2304 0.315E+02 DAV: 3 -0.316947875111E+03 -0.32601E+04 -0.31425E+04 2532 0.201E+02 DAV: 4 -0.910165420905E+03 -0.59322E+03 -0.53162E+03 2652 0.861E+01 DAV: 5 -0.959998463956E+03 -0.49833E+02 -0.49710E+02 3240 0.316E+01 0.520E+03 RMM: 6 -0.132015153224E+04 -0.36015E+03 -0.20726E+03 2755 0.591E+01 0.362E+03 RMM: 7 -0.308745198565E+04 -0.17673E+04 -0.69256E+03 3097 0.352E+02 0.139E+04 RMM: 8 -0.319389200421E+04 -0.10644E+03 -0.21560E+03 3142 0.182E+02 0.170E+04 RMM: 9 -0.357746561405E+04 -0.38357E+03 -0.11006E+03 3055 0.164E+02 0.207E+04 RMM: 10 -0.382171102972E+04 -0.24425E+03 -0.18535E+03 3127 0.158E+02 0.211E+04 RMM: 11 -0.382363578391E+04 -0.19248E+01 -0.18164E+03 3123 0.834E+01 0.148E+04 RMM: 12 -0.210142977311E+04 0.17222E+04 -0.13998E+03 3086 0.571E+01 0.398E+03 RMM: 13 -0.224978136775E+04 -0.14835E+03 -0.26459E+02 2380 0.595E+01 0.293E+03 RMM: 14 -0.176087050084E+04 0.48891E+03 -0.40397E+02 3013 0.245E+01 0.302E+03 RMM: 15 -0.169749620939E+04 0.63374E+02 -0.73313E+01 2073 0.283E+01 0.288E+03 RMM: 16 -0.160079325209E+04 0.96703E+02 -0.65480E+01 3133 0.876E+00 0.254E+03 RMM: 17 -0.151817442839E+04 0.82619E+02 -0.24903E+01 2585 0.120E+01 0.249E+03 RMM: 18 -0.143515984506E+04 0.83015E+02 -0.29666E+01 2980 0.638E+00 0.233E+03 RMM: 19 -0.139088325064E+04 0.44277E+02 -0.88605E+00 2359 0.876E+00 0.217E+03 RMM: 20 -0.136497836715E+04 0.25905E+02 -0.73795E+00 2978 0.315E+00 0.216E+03 RMM: 21 -0.134217759986E+04 0.22801E+02 -0.19299E+00 2325 0.441E+00 0.209E+03 RMM: 22 -0.131249486654E+04 0.29683E+02 -0.35301E+00 2908 0.226E+00 0.205E+03 RMM: 23 -0.126610365655E+04 0.46391E+02 -0.66216E+00 2804 0.422E+00 0.197E+03 RMM: 24 -0.125658596832E+04 0.95177E+01 -0.19615E+00 2974 0.198E+00 0.196E+03 RMM: 25 -0.125915552647E+04 -0.25696E+01 -0.57179E-01 2958 0.117E+00 0.197E+03 RMM: 26 -0.124757070126E+04 0.11585E+02 -0.21310E+00 2846 0.180E+00 0.191E+03 RMM: 27 -0.124071227233E+04 0.68584E+01 -0.40331E+00 2851 0.246E+00 0.187E+03 RMM: 28 -0.122643005576E+04 0.14282E+02 -0.82316E-01 2855 0.146E+00 0.190E+03 RMM: 29 -0.122397228942E+04 0.24578E+01 -0.78761E-01 2889 0.116E+00 0.190E+03 RMM: 30 -0.122426083392E+04 -0.28854E+00 -0.27671E-01 2744 0.947E-01 0.192E+03 RMM: 31 -0.122410707797E+04 0.15376E+00 -0.11777E-01 3181 0.370E-01 0.192E+03 RMM: 32 -0.122076820686E+04 0.33389E+01 -0.10147E-01 2845 0.499E-01 0.192E+03 RMM: 33 -0.121949573113E+04 0.12725E+01 -0.10675E-01 2918 0.436E-01 0.192E+03 RMM: 34 -0.120445437985E+04 0.15041E+02 -0.67732E-01 2678 0.118E+00 0.190E+03 RMM: 35 -0.119885869262E+04 0.55957E+01 -0.46068E+00 2705 0.252E+00 0.181E+03 RMM: 36 -0.118310476768E+04 0.15754E+02 -0.35205E+00 2777 0.232E+00 0.184E+03 RMM: 37 -0.117360813044E+04 0.94966E+01 -0.76744E-01 2641 0.164E+00 0.182E+03 RMM: 38 -0.116618999396E+04 0.74181E+01 -0.91429E+00 2690 0.301E+00 0.176E+03 RMM: 39 -0.115019321074E+04 0.15997E+02 -0.10170E+00 2582 0.220E+00 0.177E+03 RMM: 40 -0.115225047006E+04 -0.20573E+01 -0.64375E-01 2810 0.814E-01 0.178E+03 RMM: 41 -0.115670706813E+04 -0.44566E+01 -0.40673E-01 2922 0.863E-01 0.177E+03 RMM: 42 -0.116884958823E+04 -0.12143E+02 -0.17486E+01 2655 0.303E+00 0.178E+03 RMM: 43 -0.114954790074E+04 0.19302E+02 -0.13746E+00 2370 0.204E+00 0.179E+03 RMM: 44 -0.117398462273E+04 -0.24437E+02 -0.13230E+01 2595 0.384E+00 0.175E+03 RMM: 45 -0.131084745374E+04 -0.13686E+03 -0.14780E+02 2616 0.875E+00 0.330E+03 RMM: 46 -0.113915872750E+04 0.17169E+03 -0.50416E+01 2642 0.813E+00 0.174E+03 RMM: 47 -0.112072462930E+04 0.18434E+02 -0.54977E+00 2606 0.325E+00 0.172E+03 RMM: 48 -0.111533445065E+04 0.53902E+01 -0.51957E+00 2719 0.232E+00 0.173E+03 RMM: 49 -0.111440463947E+04 0.92981E+00 -0.35545E+00 2671 0.261E+00 0.171E+03 RMM: 50 -0.111244645823E+04 0.19582E+01 -0.89993E-01 2668 0.142E+00 0.171E+03 RMM: 51 0.101388595021E+05 0.11251E+05 -0.20773E+03 2925 0.736E+01 0.565E+03 RMM: 52 -0.772598855257E+02 -0.10216E+05 -0.17831E+02 2956 0.952E+01 0.433E+03 RMM: 53 0.376584029871E+04 0.38431E+04 -0.84365E+01 3183 0.447E+01 0.409E+03 RMM: 54 0.245445230933E+03 -0.35204E+04 -0.53891E+02 3281 0.491E+01 0.524E+03 RMM: 55 -0.338716688434E+03 -0.58416E+03 -0.39707E+02 3089 0.410E+01 0.517E+03 RMM: 56 0.869272800825E+03 0.12080E+04 -0.67034E+02 3163 0.636E+01 0.693E+03 RMM: 57 0.814988254919E+03 -0.54285E+02 -0.64833E+02 3031 0.442E+01 0.711E+03 RMM: 58 0.512203966874E+04 0.43071E+04 0.16701E+03 2400 0.137E+02 0.990E+03 RMM: 59 -0.481057181178E+05 -0.53228E+05 -0.18582E+04 2684 0.263E+02 0.695E+03 RMM: 60 0.600085599437E+03 0.48706E+05 -0.62255E+02 3329 0.384E+01 1 F= 0.60008560E+03 E0= 0.60125449E+03 d E =0.600086E+03 mag= 27.6579 BRION: g(F)= 0.368E+02 g(S)= 0.000E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.647808758208E+03 0.47458E+05 -0.84276E+03 3000 0.174E+02 0.224E+04 RMM: 2 -0.173669867297E+05 -0.16719E+05 0.12454E+04 2690 0.106E+03 0.146E+04 RMM: 3 -0.190495472005E+04 0.15462E+05 -0.11662E+04 2899 0.288E+02 0.957E+03 RMM: 4 -0.187716942231E+04 0.27785E+02 -0.46122E+03 3332 0.126E+02 0.785E+03 RMM: 5 -0.153037933280E+04 0.34679E+03 -0.13158E+03 3141 0.633E+01 0.615E+03 RMM: 6 -0.122566660305E+04 0.30471E+03 -0.65424E+02 2968 0.361E+01 0.501E+03 RMM: 7 -0.114538650437E+04 0.80280E+02 -0.21678E+02 2706 0.311E+01 0.485E+03 RMM: 8 -0.126436659214E+04 -0.11898E+03 -0.45407E+02 3148 0.248E+01 0.417E+03 RMM: 9 -0.122177782410E+04 0.42589E+02 -0.43441E+01 2347 0.216E+01 0.407E+03 RMM: 10 -0.132138085979E+04 -0.99603E+02 -0.68587E+02 3268 0.405E+01 0.457E+03 RMM: 11 -0.136328151619E+04 -0.41901E+02 -0.16714E+02 2374 0.427E+01 0.490E+03 RMM: 12 -0.132504392815E+04 0.38238E+02 -0.93845E+01 3298 0.897E+00 0.474E+03 RMM: 13 -0.133661055526E+04 -0.11567E+02 -0.19739E+01 2684 0.107E+01 0.472E+03 RMM: 14 -0.132065601232E+04 0.15955E+02 -0.13266E+01 3289 0.345E+00 0.445E+03 RMM: 15 -0.123969861634E+04 0.80957E+02 -0.19985E+01 2974 0.613E+00 0.388E+03 RMM: 16 -0.112596569005E+04 0.11373E+03 -0.52430E+01 2998 0.901E+00 0.359E+03 RMM: 17 -0.123106156092E+04 -0.10510E+03 -0.36438E+02 2965 0.255E+01 0.523E+03 RMM: 18 -0.119341821772E+04 0.37643E+02 -0.10733E+02 2825 0.171E+01 0.442E+03 RMM: 19 -0.114956865364E+04 0.43850E+02 -0.17569E+01 2727 0.866E+00 0.392E+03 RMM: 20 -0.118217898443E+04 -0.32610E+02 -0.39662E+02 2949 0.271E+01 0.415E+03 RMM: 21 -0.116115852551E+04 0.21020E+02 -0.53171E+01 2318 0.200E+01 0.356E+03 RMM: 22 -0.112552798921E+04 0.35631E+02 -0.18996E+01 2888 0.624E+00 0.323E+03 RMM: 23 -0.105754869743E+04 0.67979E+02 -0.21434E+01 2972 0.609E+00 0.291E+03 RMM: 24 -0.100846337120E+04 0.49085E+02 -0.59132E+01 2622 0.173E+01 0.262E+03 RMM: 25 -0.105245192185E+04 -0.43989E+02 -0.69666E+01 2781 0.152E+01 0.283E+03 RMM: 26 -0.105527709356E+04 -0.28252E+01 -0.56522E+01 2857 0.113E+01 0.259E+03 RMM: 27 -0.103459754765E+04 0.20680E+02 -0.21531E+01 2812 0.869E+00 0.241E+03 RMM: 28 -0.984597509496E+03 0.50000E+02 -0.14859E+01 2925 0.610E+00 0.208E+03 RMM: 29 -0.984674494613E+03 -0.76985E-01 -0.44162E+01 2673 0.111E+01 0.218E+03 RMM: 30 -0.105092179489E+04 -0.66247E+02 -0.68306E+01 2593 0.189E+01 0.248E+03 RMM: 31 -0.104122719852E+04 0.96946E+01 -0.20359E+01 2848 0.681E+00 0.250E+03 RMM: 32 -0.102037952904E+04 0.20848E+02 -0.44277E+00 2737 0.414E+00 0.235E+03 RMM: 33 -0.104320231681E+04 -0.22823E+02 -0.40167E+01 2920 0.729E+00 0.279E+03 RMM: 34 -0.109079070650E+04 -0.47588E+02 -0.16794E+01 2700 0.820E+00 0.298E+03 RMM: 35 -0.118246847262E+04 -0.91678E+02 -0.58869E+01 3004 0.777E+00 0.570E+03 RMM: 36 -0.115308090325E+04 0.29388E+02 -0.11446E+01 2311 0.123E+01 0.545E+03 RMM: 37 -0.123470536036E+04 -0.81624E+02 -0.47529E+01 3016 0.695E+00 0.518E+03 RMM: 38 -0.126098512149E+04 -0.26280E+02 -0.67369E+01 2947 0.115E+01 0.543E+03 RMM: 39 -0.122625821132E+04 0.34727E+02 -0.81927E+00 2945 0.496E+00 0.511E+03 RMM: 40 -0.124457206109E+04 -0.18314E+02 -0.10997E+01 3096 0.313E+00 0.524E+03 RMM: 41 -0.127612595938E+04 -0.31554E+02 -0.32865E+01 2899 0.721E+00 0.518E+03 RMM: 42 -0.127863220486E+04 -0.25062E+01 -0.93234E+00 2791 0.502E+00 0.515E+03 RMM: 43 -0.132677511377E+04 -0.48143E+02 -0.18127E+02 3078 0.126E+01 0.528E+03 RMM: 44 -0.130342680930E+04 0.23348E+02 -0.38515E+01 2448 0.118E+01 0.519E+03 RMM: 45 -0.129006490654E+04 0.13362E+02 -0.26689E+01 2751 0.442E+00 0.523E+03 RMM: 46 -0.130182725958E+04 -0.11762E+02 -0.97298E+00 2698 0.413E+00 0.520E+03 RMM: 47 -0.174090552039E+04 -0.43908E+03 -0.12220E+03 3238 0.547E+01 0.101E+04 RMM: 48 -0.173447212229E+04 0.64334E+01 -0.53251E+02 2950 0.527E+01 0.100E+04 RMM: 49 -0.179571347881E+04 -0.61241E+02 -0.35552E+02 3325 0.211E+01 0.937E+03 RMM: 50 -0.189235794595E+04 -0.96644E+02 -0.21637E+02 2904 0.351E+01 0.113E+04 RMM: 51 -0.227591819392E+04 -0.38356E+03 -0.77775E+02 3225 0.402E+01 0.126E+04 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 2 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 3 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 4 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 5 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 6 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 7 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 8 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 9 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 10 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 11 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 13 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 14 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 15 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 16 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 17 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 18 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 19 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 20 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 21 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 22 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 23 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 24 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 25 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 26 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 27 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 28 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 29 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 30 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 31 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 32 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 33 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 34 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 35 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 36 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 37 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 38 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 39 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 40 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 41 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 42 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 43 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 44 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 45 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 46 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 47 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 48 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 49 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 50 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 51 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 52 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 53 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 54 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 55 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 56 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 57 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 58 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 59 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 60 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 61 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 62 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 63 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 64 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 65 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 66 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 67 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 68 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 69 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 70 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 71 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 72 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 73 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 74 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 75 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 76 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 77 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 78 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 79 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 80 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 2 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 3 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 4 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 5 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 6 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 7 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 8 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 9 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 10 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 11 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 13 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 14 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 15 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 16 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 17 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 18 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 19 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 20 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 21 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 22 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 23 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 24 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 25 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 26 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 27 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 28 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 29 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 30 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 31 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 32 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 33 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 34 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 35 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 36 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 37 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 38 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 39 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 40 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 41 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 42 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 43 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 44 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 45 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 46 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 47 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 48 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 49 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 50 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 51 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 52 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 53 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 54 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 55 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 56 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 57 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 58 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 59 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 60 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 61 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 62 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 63 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 64 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 65 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 66 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 67 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 68 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 69 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 70 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 71 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 72 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 73 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 74 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 75 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 76 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 77 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 78 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 79 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 80 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 15 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 19 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 21 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 18 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 16 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 17 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 23 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20 LAPACK: Routine ZPOTRF failed! application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8 yhrun: error: cn620: tasks 0-23: Exited with exit code 1 我已经按照网上要求的改了很多次参数和计算设置了 这是INCAR的内容： SYSTEM = CeO2-111 ISTART = 0 ICHARG = 2 PREC=Normal LREAL = Auto NCORE = 4 IBRION = 1 ISIF= 2 NSW = 100 POTIM = 0.2 EDIFFG = -0.05 ENCUT = 400 eV ALGO=Fast IALGO = 48 ISPIN = 2 VOSKOWN = 1 NELM = 60 EDIFF = 1E-04 EDIFFG = -0.2 LCHARG = .F. LWAVE = .F. ISMEAR = 0 SIGMA = 0.2 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = -1 3 LDAUU = 0 5.0 LDAUJ = 0 0.5 LMAXMIX = 6 NGX = 74 NGY = 98 NGZ =150 还有结构POSCAR 大家可以帮忙看下是不是有不合理之处： CeO2\(1\1\1)\\noted 1.0 11.4910001755 0.0000000000 0.0000000000 -7.6606497765 13.2686346318 0.0000000000 0.0000000000 0.0000000000 22.8185997009 Ce O 30 60 Selective dynamics Direct 0.660960019 0.391559988 0.060580000 F F F 0.660960019 0.891560018 0.060580000 F F F 0.438739985 0.558220029 0.197630003 F F F 0.660960019 0.141560003 0.060580000 F F F 0.660960019 0.641560018 0.060580000 F F F 0.438739985 0.308219999 0.197630003 F F F 0.438739985 0.808220029 0.197630003 F F F 0.327630013 0.141560003 0.060580000 F F F 0.327630013 0.641560018 0.060580000 F F F 0.105410002 0.308219999 0.197630003 F F F 0.105410002 0.808220029 0.197630003 F F F 0.994300008 0.141560003 0.060580000 F F F 0.994300008 0.641560018 0.060580000 F F F 0.772069991 0.308219999 0.197630003 F F F 0.772069991 0.808220029 0.197630003 F F F 0.327630013 0.391559988 0.060580000 F F F 0.327630013 0.891560018 0.060580000 F F F 0.105410002 0.558220029 0.197630003 F F F 0.994300008 0.391559988 0.060580000 F F F 0.994300008 0.891560018 0.060580000 F F F 0.772069991 0.558220029 0.197630003 F F F 0.216519997 0.224889994 0.334690005 T T T 0.216519997 0.724889994 0.334690005 T T T 0.883189976 0.224889994 0.334690005 T T T 0.883189976 0.724889994 0.334690005 T T T 0.216519997 0.474889994 0.334690005 T T T 0.883189976 0.474889994 0.334690005 T T T 0.549849987 0.474889994 0.334690005 T T T 0.549849987 0.224889994 0.334690005 T T T 0.549849987 0.724889994 0.334690005 T T T 0.216519997 0.224889994 0.026310001 F F F 0.216519997 0.724889994 0.026310001 F F F 0.883189976 0.224889994 0.026310001 F F F 0.883189976 0.724889994 0.026310001 F F F 0.660960019 0.391559988 0.163369998 F F F 0.660960019 0.891560018 0.163369998 F F F 0.438739985 0.558220029 0.300419986 F F F 0.549849987 0.224889994 0.026310001 F F F 0.549849987 0.724889994 0.026310001 F F F 0.327630013 0.391559988 0.163369998 F F F 0.327630013 0.891560018 0.163369998 F F F 0.105410002 0.558220029 0.300419986 F F F 0.994300008 0.391559988 0.163369998 F F F 0.994300008 0.891560018 0.163369998 F F F 0.772069991 0.558220029 0.300419986 F F F 0.549849987 0.474889994 0.026310001 F F F 0.327630013 0.141560003 0.163369998 F F F 0.327630013 0.641560018 0.163369998 F F F 0.105410002 0.308219999 0.300419986 F F F 0.105410002 0.808220029 0.300419986 F F F 0.994300008 0.141560003 0.163369998 F F F 0.994300008 0.641560018 0.163369998 F F F 0.772069991 0.308219999 0.300419986 F F F 0.772069991 0.808220029 0.300419986 F F F 0.216519997 0.474889994 0.026310001 F F F 0.883189976 0.474889994 0.026310001 F F F 0.660960019 0.141560003 0.163369998 F F F 0.660960019 0.641560018 0.163369998 F F F 0.438739985 0.308219999 0.300419986 F F F 0.438739985 0.808220029 0.300419986 F F F 0.105410002 0.558220029 0.094839998 F F F 0.772069991 0.558220029 0.094839998 F F F 0.549849987 0.224889994 0.231900007 F F F 0.549849987 0.724889994 0.231900007 F F F 0.438739985 0.558220029 0.094839998 F F F 0.216519997 0.224889994 0.231900007 F F F 0.216519997 0.724889994 0.231900007 F F F 0.883189976 0.224889994 0.231900007 F F F 0.883189976 0.724889994 0.231900007 F F F 0.438739985 0.308219999 0.094839998 F F F 0.438739985 0.808220029 0.094839998 F F F 0.216519997 0.474889994 0.231900007 F F F 0.883189976 0.474889994 0.231900007 F F F 0.105410002 0.308219999 0.094839998 F F F 0.105410002 0.808220029 0.094839998 F F F 0.772069991 0.308219999 0.094839998 F F F 0.772069991 0.808220029 0.094839998 F F F 0.549849987 0.474889994 0.231900007 F F F 0.327630013 0.391559988 0.368950009 T T T 0.327630013 0.891560018 0.368950009 T T T 0.994300008 0.391559988 0.368950009 T T T 0.994300008 0.891560018 0.368950009 T T T 0.660960019 0.391559988 0.368950009 T T T 0.660960019 0.891560018 0.368950009 T T T 0.660960019 0.141560003 0.368950009 T T T 0.660960019 0.641560018 0.368950009 T T T 0.327630013 0.141560003 0.368950009 T T T 0.327630013 0.641560018 0.368950009 T T T 0.994300008 0.141560003 0.368950009 T T T 0.994300008 0.641560018 0.368950009 T T T 三天以来已经 |
回复此楼» 猜你喜欢
参与限项
已经有5人回复
-
推荐一本书
已经有7人回复
-
有没有人能给点建议
已经有5人回复
-
假如你的研究生提出不合理要求
已经有12人回复
-
全日制（定向）博士
已经有5人回复
-
萌生出自己或许不适合搞科研的想法，现在跑or等等看？
已经有4人回复
-
Materials Today Chemistry审稿周期
已经有4人回复
-
对氯苯硼酸纯化
已经有3人回复
-
所感
已经有4人回复
-
要不要辞职读博？
已经有7人回复
2楼2018-04-17 14:31:09