加电压的不能，可以试试ATK
电场可以加，以前有很多人讨论过了：
Vasp 4.6 supports external electric fields, using the line
EFIELD = XXX (units eV/A)
in the INCAR file. Furthermore the following flags are required
LDIPOL=.TRUE.
IDIPOL= direction of field
the dipole moments are written in OUTCAR (search for the string 'dipolmoment' there)
the "min pos 71..." : says that the minimum of a yz-planar average of the charge density (plane normal to the x-direction) is found on on FFT-gridpoint (NGXF) nr.71，
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加电压的不能，可以试试ATK
电场可以加，以前有很多人讨论过了：
Vasp 4.6 supports external electric fields, using the line
EFIELD = XXX (units eV/A)
in the INCAR file. Furthermore the following flags are required
LDIPOL=.TRUE.
IDIPOL= direction of field
the dipole moments are written in OUTCAR (search for the string 'dipolmoment' there)
the "min pos 71..." : says that the minimum of a yz-planar average of the charge density (plane normal to the x-direction) is found on on FFT-gridpoint (NGXF) nr.71，
这个我以前尝试过，方法如楼上所说。
但是没有得到好的结果，感觉vasp做这个还是不行。
Domol3可以电场
加电压不就是加电场吗，vasp是通过偶极距实现的。
但是效果可能如楼上上所说了