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
