[Pw_forum] How to read two wave-functions in one program?

[Paolo Giannozzi]

On Apr 1, 2011, at 7:23 , xuhui luo wrote:
>
> Can you (or anyone) tell me the best way to save wavefunction
> psi(ik, iband, ispin) on a grid of real space


just use the real-space FFT grid: wavefunctions are Fourier
transformed all the time from real to reciprocal space.
Remember than wavefunctions in FFT format should be
multiplied by the Bloch factor exp(-i k*r).

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222