Dear Paolo, Thank you very much for your inputs. Before I try some modifications with the code, I wanted to ask:Does pp.x even print out the numerical contributions to the total energy? Whenever I have used it, I've only generated potentials in the form of FFT grids. This could tell me the variation of potential along different surfaces but this is not exactly what I am aiming for. I am looking to deconstruct the total energy from my DFT calculation into its different components, including exchange and correlation.
Thanks again for your help. Sincerely, Shivesh Sivakumar University of Washington-Seattle WA-98105 On Tue, Jan 19, 2021 at 1:52 AM Paolo Giannozzi <[email protected]> wrote: > On Tue, Jan 19, 2021 at 10:15 AM Shivesh Sivakumar < > [email protected]> wrote: > >> >> I tried something like 'gfortran v_of_rho.f90 <input> > <out>' but it >> didn't work out >> > > it's not that simple: that subroutine requires a bunch of stuff to be > initialized and must be called with the needed input and output variables. > You may have better luck by modifying one of the many post processing codes > in PP/src that read final SCF data: they call 'read_file_new' that calls > 'v_of_rho' to rebuild the potential from the charge. IIRC one of those > codes (ppacf.f90) actually performs some splitting of exchange and > correlation terms, in addition to many other operations. > > Paolo > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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