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

[Stefano Baroni]

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://lists.quantum-espresso.org/pipermail/users/attachments/20110404/f275132c/attachment.html>