[Wien] query for -hf with lapw2 for properties

[tran at theochem.tuwien.ac.at]

This is a little bit more complicated if the DOS is calculated with
a k-mesh that is not the same as the one used during the scf
calculation. After completion (and save_lapw) of the scf calculation,
you need to follow the steps explained in section
"Starting a calculation from another k-mesh" on page 54 of the
user's guide (use the option "-i 1"). After that you can execute
x lapw2 -hf -qtl -p
x tetra -hf
etc.

I guess that you changed the k-mesh for the DOS, and the problem of
your procedure is that "x hf" was not executed in order to generate
case.vectorhf for the new k-mesh.

FT

On Friday 2018-02-16 14:31, chin Sabsu wrote:

>Date: Fri, 16 Feb 2018 14:31:16
>From: chin Sabsu <chinsabsu at yahoo.in>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A. Mailing List for WIEN2k Users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] query for -hf with lapw2 for properties
>
>Dear Wien2k Tran Sir and others,
>
>Do we need to put -hf switch with "x lapw2" when calculating the optical and
>doss properties from YS-PBE0?
>Without -hf I got optical and DOSs without any error but when I use -hf with
>lapw2 I am getting an error:
>
> LAPW1 END
> LAPW1 END
> LAPW1 END
>FERMI - Error
> LEGAL END TETRA
> LAPW1 END
> LAPW1 END
> LAPW1 END
>FERMI - Error
> OPTIC END
> OPTIC END
> OPTIC END
>JOINT DOS END
>
>However, properties respective files are generated.
>
>Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more
>than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8
>k-points in fbz file. I did not increase the k-mesh for band structure and
>optical properties as it takes much time (it is reported in the mailing list
>by someone that their calculations are taking a week to finish).
>
>Thanks for any suggestions!
>
>regards
>
>Chin S.
>
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