[Wien] LB94

[tran at theochem.tuwien.ac.at]

I can reproduce approximately your value. I suppose that the
results in this paper are not accurate since they use the
tight-binding-LMTO-ASA method.

Note that you quote the value from vLB94 and not LB94.
If you want to use vLB94, you need to replace
beta=0.05d0 by their value in this file
$WIENROOT/SRC_lapw0/lb94.f
and recompile


On Tuesday 2017-05-16 18:51, Subrata Jana wrote:

>Date: Tue, 16 May 2017 18:51:57
>From: Subrata Jana <subrata.jana at niser.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: [Wien] LB94
>
>Dear Wien2k users,Recently i go through the paper "Better band gaps with asymptotically  corrected 
>local exchange potentials "  
>(link: https://journals.aps.org/prb/pdf/10.1103/PhysRevB.93.085204)
>They used LB94 potential and obtained band gap of Ar 12.76 eV. I done the LB94 calculation using Wien2k but obtained band gap of Ar only 8.70 eV. Though both
>code used different basis set. Is it only problem of basis set or anything else ??
>
>With Regards,
>Subrata Jana
>
>