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zuocuiping

木虫 (职业作家)

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专业: 半导体光电子器件

[交流] 能量太大了

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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