[Wien] Problem Regarding SLATER Calculations

[tran at theochem.tuwien.ac.at]

Once again: run_vnonloc_lapw runs several calculations (one after
each other) such that
several scf files should be present in the directory. Half of these
scf files were renamed with "fixed" and the others with "updated".
Do you have several scf files in your directory?

On Tuesday 2017-06-27 11:53, apande at iitk.ac.in wrote:

>Date: Tue, 27 Jun 2017 11:53:13
>From: apande at iitk.ac.in
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] Problem Regarding SLATER Calculations
>
> Dear Wien2k users,
>
> The following command was given
> run_vnonloc_lapw(-sp)
>
> Then  a SCF cycle menu appeared
> the start scf cycle was selected
>
> After 10 cycles the Etest converged to .0001
>
> in the files the case.scf2up was checked to find the Band Gap 10.813eV
>
> With regards
> Aditya Pande
>
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