On Mon, Feb 27, 2012 at 8:19 PM, Suza W <suza.rri at gmail.com> wrote: > ?Hello All, > > ?As Prof. Marzari mentioned in an earlier post (see below), > ?some of the iterative algorithms used in VASP OR PWSCF may > ?lead to an incorrect ground state. In PWSCF, this can be cured by > ?using startingwfc="atomic+random". How this can be cured in VASP ? > ?This will be indeed a great help if there is a remedy similar to > startingwfc > ?also in VASP. > > ?I look forward to a helpful answer.
have you considered asking the VASP folks? it is their job to fix VASP, is it not? axel. > > ?Thanks and Regards, > > ?Suza W > ?PhD Student > ?Department of Materials Science > ?Bangalore > > ? On Thu, Dec 1, 2011 at 9:37 AM, Nicola Marzari <nicola.marzari at epfl.ch> > wrote: >> >> >> slightly puzzling - one thing I recall is that these perovskites >> can reach an incorrect ground state where some of the higher >> occupied eigenstates have converged to even higher unoccupied >> states (this is in principle possible with some of the iterative >> algorithms used e.g. in PWSCF or VASP). >> >> This is typically cured by using startignwfc="atomic+random" - >> it looks like this has now become the default in pwscf, but depending on >> the version you use it might not have been the case. >> >> LEt us know, >> >> ? ? ? ? ? ? ? ? ? ? ? ?nicola >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
