On Tue, Apr 12, 2016 at 2:54 PM, Uri Argaman <[email protected]> wrote:
I wish to separate the "xc contribution" at the scf.out file into "exchange > contribution" and "correlation contribution". What are you recommend? > 1. to use the subroutine exxenergy2 from exx.f90 and substract the results > from the "xc contribution"? > exxenergy2 compute "the Hartree-Fock exchange", not "the exchange contribution" in "the exchange-correlation energy". Is this what you want? 2. to do something similar to what is written in v_of_rho.f90 for each of > the contributions? > 3. maybe something smarter? > it is not easy to disentangle the two contributions because they are intertwined and you have to go quite deep into the code compute them separately. The simplest way is I think to set to zero the correlation terms (variables icorr, igcc in Modules/funct.f90) and recompute the energy using v_of_rho > > I found similar question in the forum from 2014 with the answer that I > have to modify the code. > this is still valid (and will always be, I think) Paolo thanks in advance, > > Uri Argaman > Materials engineering department > Ben-Gurion university > Israel > > _______________________________________________ > 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
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