[Wien] Problem Regarding SLATER Calculations

[tran at theochem.tuwien.ac.at]

The script run_vnonloc_lapw runs a series of calculations.
Did you extract the value of the band gap from the last
scf file that was created?

On Tuesday 2017-06-27 11:30, apande at iitk.ac.in wrote:

>Date: Tue, 27 Jun 2017 11:30:14
>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 modified case.in0 file looks like:
>
> TOT VX_SLATER  (XC_LDA,VC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
> NR2V      IFFT    (R2V)
>   36  36  36  2.0  1   min IFFT-parameters,enhancement factor,iprint
>
> With Regards
> Aditya Pande
>
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