[Pw_forum] WaveFunctions and eigenvectors

Michele Pisarra michelepisarra at yahoo.it
Fri Oct 21 17:19:05 CEST 2011


Hi,
Is it possible to obtain the converged wave functions at the end of the SCF calculation?
I've seen some precedent post to the forum where the pp.x postprocessing was suggested, but I wasn't able to find what I serched for.
I need the one electron wave functions for each k point of the BZ sampling used in the calculation. What I need to do is to calculate some matrix element of one- and two-electrons operators; in fact I have to do some integrals so what I need are the basis functions (the plane waves or the corresponding K) and the expansion coefficients. 
I suppose that they are stored somewhere, I think the prefix.wfc1 file but I wasn't able to find a file convereter in the post processing folder. 
Thank you in advance.
Best Regards,
Michele
 
Michele Pisarra, PhD Student,
Dipartimento di Fisica, Università della Calabria
Via P. Bucci, Cubo 31 C VI piano, 87036, Rende (CS), Italy
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111021/8f3fdd5b/attachment.htm 


More information about the Pw_forum mailing list