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mengfc金蟲(chóng) (正式寫手)
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[求助]
我這個(gè)結(jié)構(gòu)什么時(shí)候能夠收斂？
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請(qǐng)教各位大俠，小弟弛豫一個(gè)構(gòu)型，OSZICAR如下： RMM: 20 -0.190043015408E+03 -0.11299E-02 -0.52183E-05 1116 0.160E-02 0.268E-03 RMM: 21 -0.190043472356E+03 -0.45695E-03 -0.26074E-05 1049 0.127E-02 0.163E-03 RMM: 22 -0.190043778910E+03 -0.30655E-03 -0.16101E-05 1005 0.106E-02 0.103E-03 RMM: 23 -0.190043890154E+03 -0.11124E-03 -0.64996E-06 885 0.921E-03 0.681E-04 RMM: 24 -0.190043960610E+03 -0.70456E-04 -0.27325E-06 785 0.819E-03 1 F= -.19004396E+03 E0= -.19004395E+03 d E =-.190044E+03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190040288958E+03 0.36012E-02 -0.22863E+00 3360 0.607E+00 0.541E-01 RMM: 2 -0.190032557967E+03 0.77310E-02 -0.53722E-02 2304 0.858E-01 0.276E-01 RMM: 3 -0.190030491141E+03 0.20668E-02 -0.11569E-02 2421 0.307E-01 0.946E-02 RMM: 4 -0.190030190265E+03 0.30088E-03 -0.50812E-04 2010 0.805E-02 0.414E-02 RMM: 5 -0.190030223936E+03 -0.33671E-04 -0.22798E-04 1532 0.496E-02 2 F= -.19003022E+03 E0= -.19003021E+03 d E =0.137367E-01 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190060929416E+03 -0.30739E-01 -0.93268E-01 3456 0.378E+00 0.388E-01 RMM: 2 -0.190056439371E+03 0.44900E-02 -0.19810E-02 2304 0.527E-01 0.185E-01 RMM: 3 -0.190055911824E+03 0.52755E-03 -0.68935E-03 2359 0.231E-01 0.559E-02 RMM: 4 -0.190055974598E+03 -0.62774E-04 -0.30627E-04 1632 0.617E-02 3 F= -.19005597E+03 E0= -.19005597E+03 d E =-.257507E-01 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190057667335E+03 -0.17555E-02 -0.32613E-01 3456 0.227E+00 0.211E-01 RMM: 2 -0.190056390895E+03 0.12764E-02 -0.76771E-03 2304 0.326E-01 0.111E-01 RMM: 3 -0.190056038819E+03 0.35208E-03 -0.16528E-03 2328 0.120E-01 0.350E-02 RMM: 4 -0.190056017307E+03 0.21513E-04 -0.86441E-05 1450 0.367E-02 4 F= -.19005602E+03 E0= -.19005601E+03 d E =-.427090E-04 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190060047463E+03 -0.40086E-02 -0.23591E-01 3168 0.188E+00 0.197E-01 RMM: 2 -0.190058838087E+03 0.12094E-02 -0.51364E-03 2304 0.276E-01 0.953E-02 RMM: 3 -0.190058615434E+03 0.22265E-03 -0.15522E-03 2301 0.113E-01 0.252E-02 RMM: 4 -0.190058614738E+03 0.69685E-06 -0.65025E-05 1448 0.305E-02 5 F= -.19005861E+03 E0= -.19005861E+03 d E =-.259743E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190058046598E+03 0.56884E-03 -0.12013E-01 3456 0.135E+00 0.139E-01 RMM: 2 -0.190057455713E+03 0.59089E-03 -0.25106E-03 2304 0.189E-01 0.681E-02 RMM: 3 -0.190057294782E+03 0.16093E-03 -0.95867E-04 2194 0.864E-02 0.195E-02 RMM: 4 -0.190057268902E+03 0.25880E-04 -0.45396E-05 1448 0.250E-02 6 F= -.19005727E+03 E0= -.19005726E+03 d E =0.134584E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190060853265E+03 -0.35585E-02 -0.27639E-01 3456 0.206E+00 0.203E-01 RMM: 2 -0.190059673978E+03 0.11793E-02 -0.57683E-03 2304 0.287E-01 0.107E-01 RMM: 3 -0.190059157691E+03 0.51629E-03 -0.20946E-03 2308 0.129E-01 0.258E-02 RMM: 4 -0.190059167678E+03 -0.99860E-05 -0.71679E-05 1467 0.316E-02 7 F= -.19005917E+03 E0= -.19005916E+03 d E =-.189878E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190058891115E+03 0.26658E-03 -0.94288E-02 3392 0.118E+00 0.125E-01 RMM: 2 -0.190058416668E+03 0.47445E-03 -0.22117E-03 2304 0.179E-01 0.618E-02 RMM: 3 -0.190058337965E+03 0.78703E-04 -0.60212E-04 2023 0.721E-02 0.167E-02 RMM: 4 -0.190058354761E+03 -0.16796E-04 -0.34522E-05 1417 0.243E-02 8 F= -.19005835E+03 E0= -.19005835E+03 d E =0.812916E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190060603300E+03 -0.22653E-02 -0.14281E-01 3456 0.145E+00 0.155E-01 RMM: 2 -0.190059834844E+03 0.76846E-03 -0.30875E-03 2304 0.213E-01 0.740E-02 RMM: 3 -0.190059734121E+03 0.10072E-03 -0.92063E-04 2182 0.876E-02 0.193E-02 RMM: 4 -0.190059739902E+03 -0.57812E-05 -0.45022E-05 1420 0.262E-02 9 F= -.19005974E+03 E0= -.19005973E+03 d E =-.138514E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190053567941E+03 0.61662E-02 -0.75671E-01 2432 0.336E+00 0.334E-01 RMM: 2 -0.190050225473E+03 0.33425E-02 -0.17425E-02 2304 0.511E-01 0.172E-01 RMM: 3 -0.190048760225E+03 0.14652E-02 -0.60869E-03 2375 0.218E-01 0.517E-02 RMM: 4 -0.190048756542E+03 0.36833E-05 -0.25946E-04 1592 0.535E-02 10 F= -.19004876E+03 E0= -.19004875E+03 d E =0.109834E-01 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190065049011E+03 -0.16289E-01 -0.73149E-01 3456 0.330E+00 0.332E-01 RMM: 2 -0.190061975288E+03 0.30737E-02 -0.15000E-02 2304 0.467E-01 0.165E-01 RMM: 3 -0.190061350805E+03 0.62448E-03 -0.52130E-03 2352 0.204E-01 0.440E-02 RMM: 4 -0.190061438893E+03 -0.88088E-04 -0.21138E-04 1518 0.519E-02 11 F= -.19006144E+03 E0= -.19006143E+03 d E =-.126824E-01 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190061613720E+03 -0.26292E-03 -0.11535E-01 3456 0.132E+00 0.138E-01 RMM: 2 -0.190060978694E+03 0.63503E-03 -0.25668E-03 2304 0.189E-01 0.703E-02 RMM: 3 -0.190060774271E+03 0.20442E-03 -0.84452E-04 2203 0.837E-02 0.186E-02 RMM: 4 -0.190060795295E+03 -0.21024E-04 -0.40710E-05 1426 0.259E-02 12 F= -.19006080E+03 E0= -.19006079E+03 d E =0.643598E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190063333580E+03 -0.25593E-02 -0.96676E-02 3072 0.119E+00 0.129E-01 RMM: 2 -0.190062831772E+03 0.50181E-03 -0.20631E-03 2304 0.174E-01 0.616E-02 RMM: 3 -0.190062810328E+03 0.21443E-04 -0.69001E-04 2073 0.745E-02 0.160E-02 RMM: 4 -0.190062837149E+03 -0.26821E-04 -0.36917E-05 1436 0.250E-02 13 F= -.19006284E+03 E0= -.19006283E+03 d E =-.204185E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190058279837E+03 0.45305E-02 -0.61377E-01 3424 0.303E+00 0.307E-01 RMM: 2 -0.190055266483E+03 0.30134E-02 -0.14064E-02 2304 0.444E-01 0.154E-01 RMM: 3 -0.190054193505E+03 0.10730E-02 -0.46570E-03 2377 0.190E-01 0.455E-02 RMM: 4 -0.190054148100E+03 0.45406E-04 -0.18710E-04 1508 0.489E-02 14 F= -.19005415E+03 E0= -.19005414E+03 d E =0.868905E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190066968783E+03 -0.12775E-01 -0.61065E-01 3456 0.301E+00 0.305E-01 RMM: 2 -0.190064349575E+03 0.26192E-02 -0.12616E-02 2304 0.427E-01 0.152E-01 RMM: 3 -0.190063772800E+03 0.57678E-03 -0.44493E-03 2354 0.188E-01 0.406E-02 RMM: 4 -0.190063841398E+03 -0.68598E-04 -0.18224E-04 1488 0.496E-02 15 F= -.19006384E+03 E0= -.19006383E+03 d E =-.969330E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190064392223E+03 -0.61942E-03 -0.62344E-02 3424 0.971E-01 0.107E-01 RMM: 2 -0.190064003566E+03 0.38866E-03 -0.14353E-03 2304 0.141E-01 0.548E-02 RMM: 3 -0.190063875043E+03 0.12852E-03 -0.52831E-04 2065 0.675E-02 0.140E-02 RMM: 4 -0.190063902988E+03 -0.27945E-04 -0.36087E-05 1417 0.267E-02 16 F= -.19006390E+03 E0= -.19006390E+03 d E =-.615897E-04 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190065477527E+03 -0.16025E-02 -0.58205E-02 3200 0.925E-01 0.102E-01 RMM: 2 -0.190065165441E+03 0.31209E-03 -0.12995E-03 2280 0.138E-01 0.493E-02 RMM: 3 -0.190065148931E+03 0.16510E-04 -0.43578E-04 1852 0.616E-02 0.123E-02 RMM: 4 -0.190065172461E+03 -0.23531E-04 -0.37146E-05 1410 0.274E-02 17 F= -.19006517E+03 E0= -.19006516E+03 d E =-.126947E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190061199648E+03 0.39493E-02 -0.52033E-01 3264 0.279E+00 0.282E-01 RMM: 2 -0.190058675092E+03 0.25246E-02 -0.11887E-02 2304 0.410E-01 0.141E-01 RMM: 3 -0.190057758217E+03 0.91687E-03 -0.40040E-03 2378 0.177E-01 0.422E-02 RMM: 4 -0.190057718092E+03 0.40125E-04 -0.16690E-04 1490 0.480E-02 18 F= -.19005772E+03 E0= -.19005771E+03 d E =0.745437E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190068698028E+03 -0.10940E-01 -0.52573E-01 3456 0.279E+00 0.283E-01 RMM: 2 -0.190066447861E+03 0.22502E-02 -0.10787E-02 2304 0.395E-01 0.141E-01 RMM: 3 -0.190065953777E+03 0.49408E-03 -0.38526E-03 2352 0.175E-01 0.378E-02 RMM: 4 -0.190066014502E+03 -0.60726E-04 -0.16819E-04 1501 0.494E-02 19 F= -.19006601E+03 E0= -.19006601E+03 d E =-.829641E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190066676134E+03 -0.72236E-03 -0.40901E-02 3424 0.786E-01 0.911E-02 RMM: 2 -0.190066379822E+03 0.29631E-03 -0.96429E-04 2300 0.115E-01 0.467E-02 RMM: 3 -0.190066275755E+03 0.10407E-03 -0.39637E-04 1802 0.609E-02 0.112E-02 RMM: 4 -0.190066303974E+03 -0.28219E-04 -0.47931E-05 1422 0.319E-02 20 F= -.19006630E+03 E0= -.19006630E+03 d E =-.289472E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190067429970E+03 -0.11542E-02 -0.38379E-02 3328 0.751E-01 0.839E-02 RMM: 2 -0.190067213263E+03 0.21671E-03 -0.89421E-04 2230 0.114E-01 0.413E-02 RMM: 3 -0.190067203385E+03 0.98786E-05 -0.30821E-04 1663 0.548E-02 0.998E-03 RMM: 4 -0.190067225757E+03 -0.22373E-04 -0.47390E-05 1394 0.310E-02 21 F= -.19006723E+03 E0= -.19006722E+03 d E =-.921783E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190063659928E+03 0.35435E-02 -0.45176E-01 3136 0.260E+00 0.261E-01 RMM: 2 -0.190061498788E+03 0.21611E-02 -0.10295E-02 2304 0.383E-01 0.131E-01 RMM: 3 -0.190060704495E+03 0.79429E-03 -0.35120E-03 2382 0.166E-01 0.397E-02 RMM: 4 -0.190060669102E+03 0.35393E-04 -0.15779E-04 1498 0.479E-02 22 F= -.19006067E+03 E0= -.19006066E+03 d E =0.655666E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190070280102E+03 -0.95756E-02 -0.45923E-01 3456 0.261E+00 0.264E-01 RMM: 2 -0.190068322523E+03 0.19576E-02 -0.93784E-03 2304 0.368E-01 0.131E-01 RMM: 3 -0.190067897188E+03 0.42533E-03 -0.33861E-03 2345 0.165E-01 0.355E-02 RMM: 4 -0.190067952252E+03 -0.55064E-04 -0.15798E-04 1499 0.493E-02 23 F= -.19006795E+03 E0= -.19006794E+03 d E =-.728315E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190068668359E+03 -0.77117E-03 -0.30276E-02 3424 0.676E-01 0.817E-02 RMM: 2 -0.190068419517E+03 0.24884E-03 -0.72422E-04 2265 0.100E-01 0.419E-02 RMM: 3 -0.190068325865E+03 0.93652E-04 -0.33434E-04 1667 0.579E-02 0.967E-03 RMM: 4 -0.190068353717E+03 -0.27852E-04 -0.58291E-05 1411 0.352E-02 24 F= -.19006835E+03 E0= -.19006835E+03 d E =-.401464E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190069196947E+03 -0.87108E-03 -0.24875E-02 3328 0.605E-01 0.686E-02 RMM: 2 -0.190069050101E+03 0.14685E-03 -0.59338E-04 2049 0.938E-02 0.343E-02 RMM: 3 -0.190069050227E+03 -0.12640E-06 -0.23075E-04 1529 0.508E-02 0.795E-03 RMM: 4 -0.190069072190E+03 -0.21962E-04 -0.57760E-05 1396 0.337E-02 25 F= -.19006907E+03 E0= -.19006906E+03 d E =-.718473E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190065964206E+03 0.30860E-02 -0.38899E-01 3008 0.241E+00 0.241E-01 RMM: 2 -0.190064137665E+03 0.18265E-02 -0.88849E-03 2304 0.357E-01 0.122E-01 RMM: 3 -0.190063459256E+03 0.67841E-03 -0.30485E-03 2372 0.155E-01 0.373E-02 RMM: 4 -0.190063428408E+03 0.30848E-04 -0.14642E-04 1500 0.470E-02 26 F= -.19006343E+03 E0= -.19006342E+03 d E =0.564378E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190071736559E+03 -0.82773E-02 -0.39646E-01 3456 0.243E+00 0.245E-01 RMM: 2 -0.190070059551E+03 0.16770E-02 -0.81046E-03 2304 0.342E-01 0.122E-01 RMM: 3 -0.190069690068E+03 0.36948E-03 -0.29527E-03 2344 0.154E-01 0.334E-02 RMM: 4 -0.190069740554E+03 -0.50486E-04 -0.14744E-04 1496 0.484E-02 27 F= -.19006974E+03 E0= -.19006973E+03 d E =-.631215E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190070551805E+03 -0.86174E-03 -0.17089E-02 3392 0.504E-01 0.699E-02 RMM: 2 -0.190070355486E+03 0.19632E-03 -0.41250E-04 1876 0.755E-02 0.357E-02 RMM: 3 -0.190070288580E+03 0.66905E-04 -0.31836E-04 1719 0.573E-02 0.798E-03 RMM: 4 -0.190070319831E+03 -0.31251E-04 -0.61626E-05 1393 0.361E-02 28 F= -.19007032E+03 E0= -.19007031E+03 d E =-.579277E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190069045556E+03 0.12430E-02 -0.50791E-01 3200 0.275E+00 0.288E-01 RMM: 2 -0.190066354606E+03 0.26910E-02 -0.13034E-02 2304 0.429E-01 0.153E-01 RMM: 3 -0.190065252660E+03 0.11019E-02 -0.43656E-03 2318 0.190E-01 0.399E-02 RMM: 4 -0.190065262967E+03 -0.10306E-04 -0.18661E-04 1537 0.562E-02 29 F= -.19006526E+03 E0= -.19006525E+03 d E =0.505686E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190073754755E+03 -0.85021E-02 -0.34207E-01 3456 0.225E+00 0.229E-01 RMM: 2 -0.190072309647E+03 0.14451E-02 -0.74767E-03 2304 0.331E-01 0.117E-01 RMM: 3 -0.190071936316E+03 0.37333E-03 -0.25558E-03 2311 0.147E-01 0.295E-02 RMM: 4 -0.190072019365E+03 -0.83049E-04 -0.13571E-04 1501 0.491E-02 30 F= -.19007202E+03 E0= -.19007201E+03 d E =-.675640E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190071794799E+03 0.14152E-03 -0.11038E-01 3456 0.128E+00 0.137E-01 RMM: 2 -0.190071174437E+03 0.62036E-03 -0.26180E-03 2304 0.194E-01 0.694E-02 RMM: 3 -0.190071013180E+03 0.16126E-03 -0.85384E-04 2196 0.893E-02 0.186E-02 RMM: 4 -0.190071021881E+03 -0.87011E-05 -0.80490E-05 1456 0.408E-02 31 F= -.19007102E+03 E0= -.19007101E+03 d E =0.997484E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190073386311E+03 -0.23731E-02 -0.10479E-01 3328 0.125E+00 0.134E-01 RMM: 2 -0.190072813058E+03 0.57325E-03 -0.22831E-03 2304 0.185E-01 0.638E-02 RMM: 3 -0.190072743799E+03 0.69259E-04 -0.75535E-04 2103 0.832E-02 0.168E-02 RMM: 4 -0.190072756357E+03 -0.12559E-04 -0.78557E-05 1457 0.406E-02 32 F= -.19007276E+03 E0= -.19007275E+03 d E =-.173448E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190071706854E+03 0.10369E-02 -0.20009E-01 3328 0.174E+00 0.175E-01 RMM: 2 -0.190070717277E+03 0.98958E-03 -0.48266E-03 2304 0.263E-01 0.904E-02 RMM: 3 -0.190070359476E+03 0.35780E-03 -0.15793E-03 2317 0.116E-01 0.257E-02 RMM: 4 -0.190070343246E+03 0.16230E-04 -0.98957E-05 1499 0.437E-02 33 F= -.19007034E+03 E0= -.19007033E+03 d E =0.241311E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190074594552E+03 -0.42351E-02 -0.21480E-01 3456 0.179E+00 0.182E-01 RMM: 2 -0.190073655978E+03 0.93857E-03 -0.46994E-03 2304 0.264E-01 0.922E-02 RMM: 3 -0.190073424437E+03 0.23154E-03 -0.16090E-03 2286 0.119E-01 0.235E-02 RMM: 4 -0.190073456076E+03 -0.31639E-04 -0.11008E-04 1488 0.463E-02 34 F= -.19007346E+03 E0= -.19007345E+03 d E =-.311283E-02 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190073714966E+03 -0.29053E-03 -0.44232E-02 3392 0.818E-01 0.897E-02 RMM: 2 -0.190073419792E+03 0.29517E-03 -0.10702E-03 2298 0.126E-01 0.462E-02 RMM: 3 -0.190073333623E+03 0.86170E-04 -0.41030E-04 1807 0.670E-02 0.117E-02 RMM: 4 -0.190073347098E+03 -0.13476E-04 -0.85711E-05 1452 0.436E-02 35 F= -.19007335E+03 E0= -.19007334E+03 d E =0.108978E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190074447441E+03 -0.11138E-02 -0.42218E-02 3360 0.792E-01 0.866E-02 RMM: 2 -0.190074195424E+03 0.25202E-03 -0.95966E-04 2250 0.121E-01 0.418E-02 RMM: 3 -0.190074172656E+03 0.22768E-04 -0.33862E-04 1693 0.608E-02 0.103E-02 RMM: 4 -0.190074188335E+03 -0.15679E-04 -0.80626E-05 1414 0.418E-02 36 F= -.19007419E+03 E0= -.19007418E+03 d E =-.841237E-03 mag= 0.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.190073147341E+03 0.10253E-02 -0.19595E-01 3232 0.172E+00 0.173E-01 RMM: 2 -0.190072178136E+03 0.96921E-03 -0.47239E-03 2304 0.262E-01 0.897E-02 RMM: 3 -0.190071813107E+03 0.36503E-03 -0.15587E-03 2314 0.116E-01 0.252E-02 RMM: 4 -0.190071790716E+03 0.22391E-04 -0.99179E-05 1498 0.435E-02 37 F= -.19007179E+03 E0= -.19007178E+03 d E =0.239762E-02 mag= 0.0000 現(xiàn)在已經(jīng)跑到70多步了，為什么還沒(méi)收斂？ |
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mengfc
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4樓2012-09-22 20:34:03
hakuna
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mengfc
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- 1ST強(qiáng)帖: 1
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3樓2012-09-22 19:39:32
gfei2008
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
liliangfang: 金幣+1, 謝謝交流 2012-09-22 20:48:49
mengfc: 金幣+5, ★★★很有幫助, 謝謝您 2012-09-22 21:04:19
感謝參與，應(yīng)助指數(shù) +1
liliangfang: 金幣+1, 謝謝交流 2012-09-22 20:48:49
mengfc: 金幣+5, ★★★很有幫助, 謝謝您 2012-09-22 21:04:19
|
我遇到過(guò)這種情況，就是電子收斂標(biāo)準(zhǔn)太低了，達(dá)不到要的離子收斂標(biāo)準(zhǔn)，你要提高你的電子收斂標(biāo)準(zhǔn)才能使得你計(jì)算的體系收斂，推薦設(shè)置EDIFF= 1E-6, EDIFFG = -0.01。希望對(duì)你有幫助  |
5樓2012-09-22 20:39:41
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