[Pw_forum] How to read two wave-functions in one program?
Stefano Baroni
baroni at sissa.it
Mon Apr 4 08:43:50 CEST 2011
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 pensée - 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
More information about the Pw_forum
mailing list