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

[Paolo Giannozzi]

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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