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