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

[Henry J Seeley]

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?

Thank you very much,
Hank Seeley

On 2016/04/12 09:25, Paolo Giannozzi wrote:
> Answering myself: it doesn't, since pw2casino is not implemented for
> noncollinear magnetization. I think that the CASINO code works only
> for norm-conserving PP, by the way, so you shouldn't use it with
> either USPP or PAW.
> 
> Paolo
> 
> On Tue, Apr 12, 2016 at 8:05 AM, Paolo Giannozzi
> <p.giannozzi at gmail.com> wrote:
> 
>> Does it work for a simple 2-atom PbS cell? Paolo
>> 
>> Il 11/apr/2016 08:07 PM, "Henry J Seeley" <hseeley at uoregon.edu> ha
>> scritto:
>> 
>>> Hello all,
>>> 
>>> I keep getting a mysterious error when trying to use the option
>>> '-pw2casino' on my nscf calculations in an attempt to obtain the
>>> wavefunctions for my system. All other calculations run smoothly,
>>> it's only when I use pw2casino that I get this error, which occurs
>>> immediately after all band energies have been solved:
>>> 
>>> 'Program received signal SIGSEGV: Segmentation fault - invalid
>>> memory reference.'
>>> 
>>> I've tried using '-pw2casino' for two simple test systems: a
>>> primitive cell of bulk Si and a Si monolayer (pbe-mt_fhi
>>> psuedopotential). When I do these calculations everything runs
>>> smoothly; I get no error and obtain my wavefunctions.
>>> 
>>> Attached is one of the input files that DOES give me the error
>>> (PbS supercell). I'm guessing this error arises from either the
>>> size of the system or the psuedopotentials I'm using.
>>> 
>>> Does anyone know what the issue may be?
>>> 
>>> Thank you,
>>> Hank Seeley
>>> Chemistry Department, University of Oregon
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> 
> --
> 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
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