[Wien] BAND GAP USING LB94

[tran at theochem.tuwien.ac.at]

Hi,

You don't need to do any calculation before the one with LB94.
When initialization (init_lapw) is completed, modify case.in0
by choosing:
EX_PBE EC_PBE VX_LB94 VC_NONE

If you are only interested in the band gap, it does not matter
what you choose for EX and EC.

FT

On Tuesday 2017-05-02 06:57, Subrata Jana wrote:

>Date: Tue, 2 May 2017 06:57:41
>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] BAND GAP USING LB94
>
>Dear Wien2k users,I want to calculate band gap using LB94 potential. As it
>is a potential only and no energy expression available for this potential.
>So would you please tell me what is the procedure to use this potential
>after PBE calculation ??
>
>with regards,
>Subrata Jana
>
>