On Apr 3, 2011, at 6:33 PM, Paolo Giannozzi wrote: > > 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).
shouldn't it rather be exp(+i k*r)? (for the few who would care ...) SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110404/f275132c/attachment-0001.htm
