[Wien] Query about clean_lapw

[shamik chakrabarti]

Thank you Prof. Tran

On Fri, 2 Jun 2023, 22:43 , <fabien.tran at 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
> >>
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