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, Universit? della Calabria
Via P. Bucci, Cubo 31 C VI piano, 87036, Rende (CS), Italy
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