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 > <[email protected]> wrote: > >> 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 > > -- > > 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
