Re: [Wien] convergence criteria in scf file?

2020-11-03 Thread Tran, Fabien
Is the grep of :ENE, :DIS and :FOR not useful enough? From: Wien on behalf of Pavel Ondračka Sent: Wednesday, November 4, 2020 7:58 AM To: A Mailing list for WIEN2k users Subject: [Wien] convergence criteria in scf file? Dear Wien2k mailing list, I'm

[Wien] convergence criteria in scf file?

2020-11-03 Thread Pavel Ondračka
Dear Wien2k mailing list, I'm looking at some old saved calculations, where I don't have the dayfile (but I vaguely remember some convergence troubles). So I'm now looking at the scf file and wondering if it is possible to tell from the scf file, what was the final convergence of energy, charge