[Wien] Problem Regarding SLATER Calculations

[tran at theochem.tuwien.ac.at]

Execute again run_vnonloc_lapw and redirect the output in STDOUT:
run_vnonloc_lapw -ec 0.0001 -cc 0.0001 -NI -p > & STDOUT &

Then, show us STDOUT.

On Wednesday 2017-06-28 19:25, apande at iitk.ac.in wrote:

>Date: Wed, 28 Jun 2017 19:25:48
>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: Re: [Wien] Problem Regarding SLATER Calculations
>
> Dear Users,
>
> THE FOLLOWING FILES WERE NOT CREATED
>
> case_SLATER_updated_1.scf
> case_SLATER_fixed_1.scf
> case_SLATER_updated_2.scf
> case_SLATER_fixed_2.scf
> case_SLATER_updated_3.scf
> case_SLATER_fixed_3.scf
> etc.
>
>
> Note that the user guide says
>
> The hf-module generates the file case.r2v_nonloc which contains the
> Slater/SmBJ/KLI potential multiplied by the electron density. This file is
> read by lapw0 in order to include the Slater/SmBJ/KLI potential into the
> total potential
>
> BUT THERE IS NO SUCH FILE CREATED IN THE DIRECTORY AFTER init_hf_lapw
>
>
>
>
>
> Also if in STEP where case.in) is edited if I replace VX_SLATER by VX_KLI
> , the band gap still comes out to be 10.813 eV  ie the same value . This
> indicates that there is no change for the two which should not be correct.
>
> Please Help
>
>
>
> With Regards
>
> Aditya Pande
>
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