[QE-users] About wave function binary files from scf calculations

[DH HAN]

Dear Users,

I have a question about the values of a wave function binary file
(wfc1.dat). I test gamma-point calculations in two ways. One way is to
specify (0, 0, 0.) point explicitly in the K_POINTS card and the other is
to put a 'gamma' keyword, that is, 'K_POINTS gamma'.

When I used norm-conserving pseudopotential, I found that plane-wave
coefficients from the binary file satisfied orthonormality conditions as
expected in the first case.

However, when I used the 2nd option ('K_POINTS gamma'), the coefficients
didn't show such a relation. Also, I thought that when I put 'K_POINTS
gamma', the scf calculation is done at real space completely, but I found
that those values contain imaginary components. What those values are
supposed to be?

Thanks,
DH
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