[Wien] Problem Regarding SLATER Calculations

[tran at theochem.tuwien.ac.at]

Hi,

Can you show the 1st line of your case.in0.

FT

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

>Date: Tue, 27 Jun 2017 11:11:48
>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: [Wien] Problem Regarding SLATER Calculations
>
> Dear Wien2k users,I am doing the band gap of Ne(fcc) calculation using
> Slater Potential and facing a problem. I am doing following steps:
>
> 1.	Generate  the structure
> Neon: Ne  |space group : 225  |Lattice constant = 4.47A |Position(0,0,0)
> RMT set automatically to 0%
>
> 2.	Initialize LAPW Calculation : initialize calc.
> Select Spin Polarized Calculation
> VXC option (default i.e. 13: PBE)
> RKmax : 7 (default)
>
> 3.	Initialize hartree fock calculation : init_hf_lapw
>
>  edit case.inhf
>
> The initial file looked like
>
> 0.25	alpha
> T	screened (T) or unscreened (F)
> .165	lambda
> xx	nband
> 6	gmax
> 3	lmaxe
> 3	lmaxv
> 1d-3	tolu
>
> The file modified was
>
> 1	alpha
> F	screened (T) or unscreened (F)
> 10	nband
> 6	gmax
> 3	lmaxe
> 3	lmaxv
> 1d-3	tolu
>
> 4.	Edit input file
> In files the case.in0 was edited
> XC_PBE was replaced by VX_SLATER (as mentioned in the user guide) . The
> file was saved.
>
> 5.	SCF cycle
> The command run_vnonlocal_lapw(-sp) was put in the command line and the
> SCF cycle was initiated.
>
> 6.	Final Results
> The calculations converged and the band gap came out to be : 10.813eV
>
> 7.THE PROBLEM
> The band gap calculated deviates drastically from the value provided in
> the following paper (ie 15.58).
> How Close Are the Slater and Becke-Roussel Potentials in Solids?
> -	F.Tran, P Blaha , K. Schwarz
>
> Neon has only been taken as an example to highlight the problem. The
> deviation was still prominent in all the many others calculations
> performed ( For eg Ar : 7.766 eV calculated , 9.95 eV according to the
> paper.)
>
>
> With Regards
>
> Aditya Pande
>
>
>
>
>
>
>
>
>
>
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