[Pw_forum] Segmentation Fault when using pw2casino on moderately sized system?

[Lorenzo Paulatto]

On Tuesday, April 12, 2016 10:58:32 AM Henry J Seeley wrote:
> Thank you very much Paolo!
> 
> While I have your attention, could you answer another quick question for
> me?
> I'm able to obtain the wavefunctions of my system in k-space with
> 'pw_export' instead of 'pw2casino', but I would like to transform this
> into real space. Is there a utility in Quantum Espresso that can do this
> for me? I found 'wfck2r.x', but this gave me a binary file. Perhaps
> there is an option to convert this to a text file?

There is no such option, but you can trivially change the line        
if(ionode)     call davcio (dist_evc_r, lrwfcr, iuwfcr, (ik-1)*nbnd+ibnd, +1)
to do formatted output.

The dimension of the real-space wavefunction (a comple quantity, of course) is 
stated just a few lines above:
  ALLOCATE ( dist_evc_r(dffts%nr1x*dffts%nr2x*dffts%nr3x,nspin_mag) )
and the ouptut line is repeated for every k-point and band (counters ik and 
ibnd), so you can just change it to whatever formatted output you want taking 
care of the filenames if you wish.

However, keep in mind, that real space wavefunction in text format will take 
up a lot of disk space!


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
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