Hi Lorenzo, thanks for the response. However, it doesn't seem the quantity I'm looking for. By any chance do you know where I can find a detailed description of these terms (one-electron, hartree, xc, etc.), perhaps in some documentation? Thanks again!
Best, Ryky -------------------------------------------- Ryky Nelson Institut für Anorganische Chemie RWTH Aachen University On Thu, Mar 2, 2017 at 12:26 PM, Lorenzo Paulatto < [email protected]> wrote: > On Thursday, March 2, 2017 10:36:22 AM CET Ryky Nelson wrote: > > could anyone tell me if QE writes out band energy, i.e. the sum of > > kohn-sham eigenvalues up to the fermi level, somewhere in one of its > output > > files? I was trying to find it in stdout but it's not there. Or is there > a > > way, perhaps by setting up a flag, to to tell pw.x to print this value? > > Thanks in advance! > > I think the "one-electron energy" term, printed on output, is what you're > looking for. You cna have it printed at each iteration, setting iprint=1 > > hth > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > phone: +33 (0)1 442 79822 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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