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24小时热门版块排行榜石溪大学接受考研调剂申请>

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【调剂】北京石油化工学院2024年16个专业接受调剂

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应助: 0 (幼儿园)
金币: 34
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在线: 3.1小时
虫号: 7359479
注册: 2017-10-24
专业: 理论和计算化学

[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

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1楼2018-04-17 10:36:15

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

timandywang

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注册: 2015-10-06
专业: 理论和计算化学

你应该试试 ALGO=Normal，这个算法比较稳定，一般电子步都可以收敛。
ALGO=F 或者 V 容易电子步不收敛。
你INCAR里EDIFFG设置了两次。

你的体系是包括了f电子吗？POTCAR里怎么描述的

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2楼2018-04-17 14:31:09