Re: [Wien] query for -hf with lapw2 for properties

2018-02-16 Thread tran 

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 
Reply-To: A Mailing list for WIEN2k users 
To: A. Mailing List for WIEN2k Users 
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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Re: [Wien] query for -hf with lapw2 for properties

2018-02-16 Thread 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  004956AE  Unknown   Unknown  Unknown
tetra  00494146  Unknown   Unknown  Unknown
tetra  00453492  Unknown   Unknown  Unknown
tetra  00416E8C  Unknown   Unknown  Unknown
tetra  004163AC  Unknown   Unknown  Unknown
tetra  00432814  Unknown   Unknown  Unknown
tetra  00405819  MAIN__    219  tetra.f
tetra  0040320C  Unknown   Unknown  Unknown
libc.so.6  003FF541ECDD  Unknown   Unknown  Unknown
tetra  00403109  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, t...@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 
>Reply-To: A Mailing list for WIEN2k users 
>To: A. Mailing List for WIEN2k Users 
>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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Re: [Wien] query for -hf with lapw2 for properties

2018-02-16 Thread tran 

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 
Reply-To: A Mailing list for WIEN2k users 
To: A. Mailing List for WIEN2k Users 
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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[Wien] query for -hf with lapw2 for properties

2018-02-16 Thread chin Sabsu 
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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