Does it work for a simple 2-atom PbS cell? Paolo Il 11/apr/2016 08:07 PM, "Henry J Seeley" <[email protected]> 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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