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[求助]
vasp小菜 結構優(yōu)化求掃盲貼 各位大俠女俠
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EDIFF = 1E-06 stopping criterion for ELM EDIFFG = -1E-03 stopping criterion for IOM DAV: 13 -0.757060430066E+03 0.39826E-06 0.37078E-07 57592 0.135E-03 2 F= -.75706043E+03 E0= -.75714406E+03 d E =-.151746E+00 mag= 0.0000 BRION: g(F)= 0.148E-06 g(S)= 0.937E-03 retain N= 1 mean eig= 0.96 eig: 0.958 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.757066463039E+03 -0.60326E-02 -0.14494E-01 86036 0.939E-01 DAV: 2 -0.757066923978E+03 -0.46094E-03 -0.46094E-03 99192 0.154E-01 DAV: 3 -0.757066945179E+03 -0.21201E-04 -0.21202E-04110388 0.227E-02 0.500E-01 DAV: 4 -0.757061142153E+03 0.58030E-02 -0.22651E-02 94924 0.303E-01 0.124E-01 DAV: 5 -0.757061037880E+03 0.10427E-03 -0.14624E-03109100 0.630E-02 0.464E-02 DAV: 6 -0.757061063254E+03 -0.25374E-04 -0.22112E-04106792 0.327E-02 0.247E-02 DAV: 7 -0.757061061738E+03 0.15155E-05 -0.10301E-04113816 0.288E-02 0.160E-02 DAV: 8 -0.757061067782E+03 -0.60441E-05 -0.32132E-05110420 0.137E-02 0.567E-03 DAV: 9 -0.757061071088E+03 -0.33060E-05 -0.40447E-06 72188 0.429E-03 0.582E-04 DAV: 10 -0.757061071674E+03 -0.58611E-06 0.37651E-07 48816 0.130E-03 3 F= -.75706107E+03 E0= -.75714480E+03 d E =-.641608E-03 mag= 0.0000 BRION: g(F)= 0.189E-06 g(S)= 0.121E-03 retain N= 2 mean eig= 1.25 eig: 0.948 1.558 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.757063506402E+03 -0.24353E-02 -0.69874E-02 85472 0.451E-01 DAV: 2 -0.757063790160E+03 -0.28376E-03 -0.28376E-03115488 0.110E-01 DAV: 3 -0.757063795963E+03 -0.58029E-05 -0.58024E-05103496 0.130E-02 0.272E-01 DAV: 4 -0.757062506588E+03 0.12894E-02 -0.97323E-04110412 0.566E-02 0.127E-01 DAV: 5 -0.757062272052E+03 0.23454E-03 -0.14633E-03114260 0.810E-02 0.774E-02 DAV: 6 -0.757062191138E+03 0.80914E-04 -0.64255E-04113648 0.700E-02 0.105E-02 DAV: 7 -0.757062194527E+03 -0.33893E-05 -0.37411E-05109620 0.125E-02 0.556E-03 DAV: 8 -0.757062194005E+03 0.52170E-06 -0.12537E-06 59408 0.459E-03 4 F= -.75706219E+03 E0= -.75714593E+03 d E =-.112233E-02 mag= 0.0000 BRION: g(F)= 0.432E-07 g(S)= 0.775E-07 retain N= 2 mean eig= 1.85 eig: 0.990 2.707 reached required accuracy - stopping structural energy minimisation |
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