[Wien] query for -hf with lapw2 for properties

[chin Sabsu]

 Dear Sir,
It is Wien2k_17.1.doss files are empty and optical files are written!
log file is:
Fri Feb 16 19:19:05 IST 2018> (x) lapw lapw1 -p
Fri Feb 16 19:20:59 IST 2018> (x) lapw lapw2 -qtl -p -hf
Fri Feb 16 19:21:01 IST 2018> (x) lapw tetra -p
Fri Feb 16 19:21:02 IST 2018> (x) lapw1 -p
Fri Feb 16 19:22:55 IST 2018> (x) lapw2 -p -fermi -hf
Fri Feb 16 19:22:58 IST 2018> (x) lapw optic -p
Fri Feb 16 19:24:30 IST 2018> (x) lapw joint -p
Fri Feb 16 19:24:38 IST 2018> (x) lapw kram -p

below is a detailed error from job.err file (from job.out, I see "tetra tetra.def   failed" error only):

 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
FERMI - Error
forrtl: severe (24): end-of-file during read, unit 4, file /home/chin/wien_data/must/test.qtl
Image              PC                Routine            Line        Source             
tetra              00000000004956AE  Unknown               Unknown  Unknown
tetra              0000000000494146  Unknown               Unknown  Unknown
tetra              0000000000453492  Unknown               Unknown  Unknown
tetra              0000000000416E8C  Unknown               Unknown  Unknown
tetra              00000000004163AC  Unknown               Unknown  Unknown
tetra              0000000000432814  Unknown               Unknown  Unknown
tetra              0000000000405819  MAIN__                    219  tetra.f
tetra              000000000040320C  Unknown               Unknown  Unknown
libc.so.6          0000003FF541ECDD  Unknown               Unknown  Unknown
tetra              0000000000403109  Unknown               Unknown  Unknown
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
FERMI - Error
 OPTIC END
 OPTIC END
 OPTIC END
 OPTIC END
 OPTIC END
 OPTIC END
 OPTIC END
 OPTIC END
JOINT DOS END

    On Friday 16 February 2018, 7:15:00 PM IST, tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at> wrote:  
 
 Which version of WIEN2k are you using?

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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