[Pw_forum] nscf+lelfield -----> Wrong k-string? Error

[Mostafa Youssef]

Dear Mojtaba,

I have not encountered this error before, so I cannot comment on it.

But I think it is a little bit strange to apply the electric field in the nscf calculation only.  If you would like to calculate the polarization in the presence of the electric field , you need 2 scf calculations. The first at zero field but still with lelfield=.true., the second starts from the wave functions generated from the first but has the magnitude of the field you would like to apply.  Please see example 10 in PW/examples.



Mostafa Youssef
MIT
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