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凌云志123金蟲(chóng) (正式寫(xiě)手)
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[求助]
計(jì)算稀土La,選擇的贗勢(shì)文件是LA_s 已有1人參與
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WARNING: PSMAXN for non-local potential too small LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 |
金蟲(chóng) (正式寫(xiě)手)
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你好,我好有個(gè)問(wèn)題,我的INCAR中ediff的精度是-4,但是靜態(tài)計(jì)算的結(jié)果如下,是不是沒(méi)有收斂?或者怎么修改參數(shù)?其他的算完最后的dE都是EDIFF的量級(jí) entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.272671679063E+05 0.27267E+05 -0.82937E+05 48216 0.232E+03 DAV: 2 0.219973388563E+04 -0.25067E+05 -0.24271E+05 46104 0.740E+02 DAV: 3 -0.860004633832E+03 -0.30597E+04 -0.24918E+04 48960 0.278E+02 DAV: 4 -0.122009487795E+04 -0.36009E+03 -0.32630E+03 70416 0.985E+01 DAV: 5 -0.123933006304E+04 -0.19235E+02 -0.18713E+02 67656 0.215E+01 0.142E+02 DAV: 6 -0.215502152507E+04 -0.91569E+03 -0.80539E+03 58728 0.337E+02 0.246E+02 DAV: 7 -0.184032187257E+04 0.31470E+03 -0.66216E+02 59232 0.127E+02 0.266E+02 DAV: 8 -0.159259246839E+04 0.24773E+03 -0.81811E+02 62808 0.121E+02 0.256E+02 DAV: 9 -0.115098095417E+04 0.44161E+03 -0.30037E+02 64944 0.707E+01 0.102E+02 DAV: 10 -0.112776376562E+04 0.23217E+02 -0.12459E+02 63528 0.317E+01 0.688E+01 DAV: 11 -0.111694601201E+04 0.10818E+02 -0.36833E+01 49608 0.193E+01 0.611E+01 DAV: 12 -0.111630567075E+04 0.64034E+00 -0.59194E+00 56760 0.745E+00 0.606E+01 DAV: 13 -0.112453617584E+04 -0.82305E+01 -0.93439E+00 57696 0.161E+01 0.679E+01 DAV: 14 -0.112237466881E+04 0.21615E+01 -0.65978E+00 66000 0.139E+01 0.611E+01 DAV: 15 -0.111566418518E+04 0.67105E+01 -0.15406E+01 67224 0.167E+01 0.525E+01 DAV: 16 -0.111200189194E+04 0.36623E+01 -0.74573E+00 63648 0.119E+01 0.467E+01 DAV: 17 -0.110789411703E+04 0.41078E+01 -0.51073E+00 58176 0.962E+00 0.444E+01 DAV: 18 -0.109403099896E+04 0.13863E+02 -0.17172E+01 68640 0.153E+01 0.401E+01 DAV: 19 -0.108243265304E+04 0.11598E+02 -0.15967E+01 65424 0.140E+01 0.264E+01 DAV: 20 -0.107807323863E+04 0.43594E+01 -0.15383E+01 72192 0.111E+01 0.207E+01 DAV: 21 -0.107797627184E+04 0.96967E-01 -0.62905E+00 64536 0.115E+01 0.149E+01 DAV: 22 -0.107982674543E+04 -0.18505E+01 -0.39318E+00 63672 0.854E+00 0.141E+01 DAV: 23 -0.107894276747E+04 0.88398E+00 -0.21208E+00 58296 0.829E+00 0.945E+00 DAV: 24 -0.108699970446E+04 -0.80569E+01 -0.27267E+00 66336 0.552E+00 0.814E+01 DAV: 25 -0.108073976874E+04 0.62599E+01 -0.47003E+00 50352 0.374E+00 0.313E+01 DAV: 26 -0.108060720032E+04 0.13257E+00 -0.19140E-01 60360 0.967E-01 0.305E+01 DAV: 27 -0.108105649892E+04 -0.44930E+00 -0.79646E-02 62784 0.866E-01 0.354E+01 DAV: 28 -0.108084272911E+04 0.21377E+00 -0.19153E-01 59904 0.603E-01 0.327E+01 DAV: 29 -0.108289930150E+04 -0.20566E+01 -0.10956E+00 61080 0.210E+00 0.605E+01 DAV: 30 -0.108058731116E+04 0.23120E+01 -0.16375E+00 63456 0.318E+00 0.376E+01 DAV: 31 -0.107811383800E+04 0.24735E+01 -0.63677E+00 64416 0.313E+00 0.840E+00 DAV: 32 -0.107830581052E+04 -0.19197E+00 -0.25935E-01 62448 0.128E+00 0.101E+01 DAV: 33 -0.107831287819E+04 -0.70677E-02 -0.36648E-02 60408 0.839E-01 0.114E+01 DAV: 34 -0.107955200609E+04 -0.12391E+01 -0.26902E+00 63384 0.984E-01 0.426E+01 DAV: 35 -0.107791280652E+04 0.16392E+01 -0.18685E+00 56232 0.164E+00 0.128E+01 DAV: 36 -0.107791026706E+04 0.25395E-02 -0.51394E-02 61512 0.506E-01 0.139E+01 DAV: 37 -0.107735786985E+04 0.55240E+00 -0.11422E+00 55632 0.966E-01 0.161E+01 DAV: 38 -0.107743817192E+04 -0.80302E-01 -0.20485E-02 56904 0.191E-01 0.154E+01 DAV: 39 -0.107793439534E+04 -0.49622E+00 -0.27759E-02 63360 0.338E-01 0.124E+01 DAV: 40 -0.107868436365E+04 -0.74997E+00 -0.18986E-01 62928 0.642E-01 0.634E+00 DAV: 41 -0.107955683852E+04 -0.87247E+00 -0.49616E-01 58968 0.751E-01 0.155E+01 DAV: 42 -0.108030826557E+04 -0.75143E+00 -0.57453E-01 60624 0.438E-01 0.253E+01 DAV: 43 -0.108003258505E+04 0.27568E+00 -0.12373E-01 56232 0.461E-01 0.222E+01 DAV: 44 -0.107978822332E+04 0.24436E+00 -0.22923E-01 66792 0.667E-01 0.193E+01 DAV: 45 -0.108006632157E+04 -0.27810E+00 -0.74662E-01 65928 0.810E-01 0.355E+01 DAV: 46 -0.107919980082E+04 0.86652E+00 -0.25100E+00 61224 0.133E+00 0.435E+01 DAV: 47 -0.107908546816E+04 0.11433E+00 -0.18626E-01 63192 0.418E-01 0.439E+01 DAV: 48 -0.107847883176E+04 0.60664E+00 -0.56966E-02 52416 0.357E-01 0.412E+01 DAV: 49 -0.107790080896E+04 0.57802E+00 -0.36521E-01 50160 0.479E-01 0.283E+01 DAV: 50 -0.107730186819E+04 0.59894E+00 -0.16373E-01 46080 0.281E-01 0.227E+01 DAV: 51 -0.107715320093E+04 0.14867E+00 -0.17820E-01 54024 0.217E-01 0.180E+01 DAV: 52 -0.107725525498E+04 -0.10205E+00 -0.40067E-02 50688 0.251E-01 0.204E+01 DAV: 53 -0.107725601422E+04 -0.75924E-03 -0.78423E-04 41496 0.409E-02 0.204E+01 DAV: 54 -0.107745296210E+04 -0.19695E+00 -0.35934E-02 54168 0.167E-01 0.227E+01 DAV: 55 -0.107731179175E+04 0.14117E+00 -0.89361E-03 56232 0.942E-02 0.232E+01 DAV: 56 -0.107715204961E+04 0.15974E+00 -0.11052E-01 53280 0.273E-01 0.275E+01 DAV: 57 -0.107785999265E+04 -0.70794E+00 -0.86633E-02 49512 0.409E-01 0.269E+01 DAV: 58 -0.107792465635E+04 -0.64664E-01 -0.28383E-02 55128 0.205E-01 0.269E+01 DAV: 59 -0.107792595828E+04 -0.13019E-02 -0.14662E-03 45912 0.568E-02 0.269E+01 DAV: 60 -0.107782355034E+04 0.10241E+00 -0.10895E-02 43104 0.726E-02 1 F= -.10778236E+04 E0= -.10777985E+04 d E =-.750388E-01 mag= 285.9028 writing wavefunctions |
用戶(hù)注銷(xiāo) (職業(yè)作家)
金蟲(chóng) (正式寫(xiě)手)
新蟲(chóng) (初入文壇)
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