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雨蝶飛银虫 (小有名气)
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[求助]
在优化结构中，一直不收敛，按照提示也不结束，能量好像发生了震荡，求解决办法 已有1人参与
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32 F= -.74939395E+03 E0= -.74938789E+03 d E =-.262550E-03 mag= 3.9734 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 ZBRENT: fatal error in bracketing please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue free energy TOTEN = -749.39394743 eV free energy TOTEN = -749.39394863 eV free energy TOTEN = -749.39394956 eV free energy TOTEN = -749.39395030 eV free energy TOTEN = -749.39395089 eV free energy TOTEN = -749.39395136 eV free energy TOTEN = -749.39395172 eV free energy TOTEN = -749.39395200 eV free energy TOTEN = -749.39395221 eV free energy TOTEN = -749.39395237 eV free energy TOTEN = -749.39395250 eV free energy TOTEN = -749.39395260 eV free energy TOTEN = -749.39395268 eV free energy TOTEN = -749.39395274 eV free energy TOTEN = -749.39395279 eV free energy TOTEN = -749.39395283 eV free energy TOTEN = -749.39395286 eV free energy TOTEN = -749.39395289 eV free energy TOTEN = -749.39395291 eV free energy TOTEN = -749.39395293 eV |
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2楼2019-05-15 17:00:44
jmlv
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3楼2019-05-16 08:21:19