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zuocuiping木虫 (职业作家)
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能量太大了
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我用vasp计算一个掺杂的体系 掺杂同一个元素的三个位置 掺杂到第三个位置时 发现能量太大了如下 free energy TOTEN = 4966.63623843 eV free energy TOTEN = -59.46118405 eV free energy TOTEN = -519.64769046 eV free energy TOTEN = -548.97294912 eV free energy TOTEN = -549.48078981 eV free energy TOTEN = -397.48883689 eV free energy TOTEN = -418.77638274 eV free energy TOTEN = -424.69607805 eV free energy TOTEN = -426.08562258 eV free energy TOTEN = -426.73648608 eV free energy TOTEN = -426.79915226 eV free energy TOTEN = -426.84372390 eV free energy TOTEN = -426.89016613 eV free energy TOTEN = -426.92948444 eV free energy TOTEN = -426.97963908 eV free energy TOTEN = -427.02255235 eV free energy TOTEN = -427.05386713 eV free energy TOTEN = -427.08639992 eV free energy TOTEN = -427.11784620 eV free energy TOTEN = -427.08838054 eV free energy TOTEN = -427.09702799 eV free energy TOTEN = -427.07966536 eV free energy TOTEN = -427.10379344 eV free energy TOTEN = -427.12659989 eV free energy TOTEN = -427.10128832 eV free energy TOTEN = -427.33850846 eV free energy TOTEN = -427.63436791 eV free energy TOTEN = -428.72325456 eV free energy TOTEN = -446.45560885 eV free energy TOTEN = -726.83261548 eV free energy TOTEN = -738.77308556 eV free energy TOTEN = -808.27779680 eV free energy TOTEN = -1091.98446495 eV free energy TOTEN = -1094.35294856 eV free energy TOTEN = -1094.58335878 eV free energy TOTEN = -1094.56969000 eV free energy TOTEN = -1094.51229835 eV free energy TOTEN = -1094.86918951 eV free energy TOTEN = -1095.16109256 eV free energy TOTEN = -1095.74292174 eV free energy TOTEN = -1095.75877301 eV free energy TOTEN = -1095.89642262 eV free energy TOTEN = -1095.71527387 eV free energy TOTEN = -1096.83887610 eV free energy TOTEN = -1095.84772429 eV free energy TOTEN = -1096.09890742 eV free energy TOTEN = -1095.87936388 eV free energy TOTEN = -1095.75467645 eV free energy TOTEN = -1095.78497132 eV free energy TOTEN = -1095.34711724 eV free energy TOTEN = -1095.47944271 eV free energy TOTEN = -1094.17335297 eV free energy TOTEN = -1094.07877981 eV free energy TOTEN = -1094.08908895 eV free energy TOTEN = -1094.08781071 eV free energy TOTEN = -1095.75616467 eV free energy TOTEN = -1095.55369485 eV free energy TOTEN = -1098.16193255 eV free energy TOTEN = -1098.63615116 eV free energy TOTEN = -1099.24387728 eV free energy TOTEN = -1099.24387728 eV 请问这个怎么解决呢？INCAR的参数和另外两个位置一模一样 为何会出现这样呢 我发现两外两个位置的Mag是正值 而这个位置的mag是负值 请大侠指点迷津 谢谢 |
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