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【求助】VASP加电场的具体计算步骤是怎么样的？ 已有14人参与
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VASP加电场的具体计算步骤是否是： 1.先在未加电场的情况下进行几何优化 2.几何优化完后，进行静态自洽计算得到WAVECAR和CHGCAR 3.WAVECAR和CHGCAR的基础上，在INCAR中加入 LDIPOL=.TRUE. IDIPOL=1/2/3 EFIELD= ×× (units eV/A)再进行几何优化。 请高人指点一下我上面的步骤是否正确？ 我用上面的步骤计算时，在第3步加入电场后几何优化时电子步的能量来回震荡不收敛，这是什么原因呢？INCAR中还需要特别加入其他什么参数吗？我用的vasp版本是vasp.4.6.28。 请高人帮忙解答，万分感谢！ |
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8楼2010-09-29 22:24:08
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3楼2010-09-29 05:18:58
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