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.j...@niser.ac.in> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@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
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