Hi Paolo, thank you for the description. The previous email from Cyrille already answered my question.
Best, Ryky -------------------------------------------- Ryky Nelson Institut für Anorganische Chemie RWTH Aachen University On Fri, Mar 3, 2017 at 9:44 AM, Paolo Giannozzi <[email protected]> wrote: > The output message is sufficient to identify all the terms: > --- > The total energy is the sum of the following terms: > > one-electron contribution = 4.83378641 Ry > hartree contribution = 1.08429090 Ry > xc contribution = -4.81281466 Ry > ewald contribution = -16.89975858 Ry > --- > So: the first term is \sum_v <\psi_v | T + Vion |\psi_v>; the > following terms are the Hartree, exchange correlation, Ewald > contributions to the total energy, as usually defined in the > literature. The sum of eigenvalues is computed but not printed. See > variable "eband" in electrons.f90 and related comments > > Paolo > > On Fri, Mar 3, 2017 at 9:23 AM, Ryky Nelson <[email protected]> wrote: > > 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 > > > > > > > > _______________________________________________ > > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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