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

[Paolo Giannozzi]

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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