Thank you Prof. Tran On Fri, 2 Jun 2023, 22:43 , <fabien.t...@vasp.at> wrote:
> Executing clean_lapw is still preferable to avoid a case.scf file that > contains the info about this 1st wrong iteration. > > On 02.06.2023 18:18, Peter Blaha wrote: > > Try it out. > > > > Am 02.06.2023 um 14:21 schrieb shamik chakrabarti: > >> Dear Wien2k users, > >> > >> Initially I have forgotten to add -hf in a > >> calculation initialized for running -hf for one cycle. However, I have > >> stopped the calculation after one cycle which contains initialization > >> of -hf which produces lapw0 -grr during one iteration. After that I > >> have run clean_lapw & then start with the attached -hf flag. My query > >> is whether clean_lapw ensures that I do not have any error for > >> continuing with -hf or I may need to start a fresh calculation in a > >> fresh directory? > >> > >> Looking forward to hearing from you. > >> > >> with regards, > >> > >> -- Dr. Shamik Chakrabarti > >> Research Fellow > >> Department of Physics > >> Indian Institute of Technology Patna > >> Bihta-801103 > >> Patna > >> Bihar, India > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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