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

2018-02-20 Thread chin Sabsu 
 I convinced for band structure, thanks Sir!
for k-mesh: No!! I am using same k-mesh as used in scf.on saved pbe_scf > 
inithf (2x2x2 mesh) > run_kgen (2x2x2 mesh)> run_lapw ... -hf
and then DOS> optic> band.

On Tuesday 20 February 2018, 2:17:59 PM IST,  
wrote:  
 
 Hi,

For band structure:
the error message about the QTL stuff is important only if you are
interested in showing also the character of the bands in the plot.
If this is the case then, execute run_bandplothf_lapw with "-qtl":
run_bandplothf_lapw -p -qtl.

For optics:
Are you using a different k-mesh than the one for the SCF?


On Tuesday 2018-02-20 09:10, chin Sabsu wrote:

>Date: Tue, 20 Feb 2018 09:10:26
>From: chin Sabsu 
>Reply-To: A Mailing list for WIEN2k users 
>To: A Mailing list for WIEN2k users 
>Subject: Re: [Wien] query for -hf with lapw2 for properties
>
>Dear F. Tran Sir,
>
>I followed your advice and I calculated the properties in this order: DOSS, 
>optical and band structure.
>for DOS I do not see any problem now. I also see the band structure seems 
>calculated but with an error message and I am getting error for optical
>prop and the error message is undermentioned.
>
>steps were:
>
>x lapw1 -p
>x lapw2 -p -fermi -hf
>x_lapw optic -p -hf
>x_lapw joint -p -hf
>x_lapw kram -p
>
>run_bandplothf_lapw -p
>x spaghetti -hf -p
>
>
>First  I am mentioning error seen from job.out  file
>
>for optical:
>
>test.joint could not be opened - check def-file
>
>error message for band structure:
>
>test.outputhf created from 8 parallel files
> SPAGH: Read band energy from case.output1
> number of k-points read in case.vector= 111
> error reading QTLs (inconsistent qtl-file):
>  band:   3  k-point:  41
>  execution continued without fat-bands 
>0.046u 0.021s 0:00.28 21.4%    0+0k 0+8io 2pf+0w
>
>message from job.err file
>
>
> LAPW1 END
> LAPW1 END
> LAPW1 END
>LAPW2 - FERMI; weights written
> OPTIC END
> OPTIC END
> OPTIC END
>touch: cannot touch `/test.symmat': Read-only file system
>touch: cannot touch `/test.mommat2': Read-only file system
>touch: cannot touch `/test.mat_diag': Read-only file system
>touch: cannot touch `/test.mme': Read-only file system
>/test.symmat: Read-only file system.
>/test.symmat1: Read-only file system.
>/test.symmat2: Read-only file system.
>/test.mat_diag: Read-only file system.
>/test.mme: Read-only file system.
>rm: cannot remove `/test.symmat_1': No such file or directory
>rm: cannot remove `/test.mat_diag_1': No such file or directory
>rm: cannot remove `/test.mme_1': No such file or directory
>/test.symmat: Read-only file system.
>/test.symmat1: Read-only file system.
>/test.symmat2: Read-only file system.
>/test.mat_diag: Read-only file system.
>/test.mme: Read-only file system.
>rm: cannot remove `/test.symmat_2': No such file or directory
>rm: cannot remove `/test.mat_diag_2': No such file or directory
>rm: cannot remove `/test.mme_2': No such file or directory
>/test.symmat: Read-only file system.
>/test.symmat1: Read-only file system.
>/test.symmat2: Read-only file system.
>/test.mat_diag: Read-only file system.
>/test.mme: Read-only file system.
>rm: cannot remove `/test.symmat_3': No such file or directory
>rm: cannot remove `/test.mat_diag_3': No such file or directory
>rm: cannot remove `/test.mme_3': No such file or directory
>JOINT - ERROR
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> SUMHFPARA END
>SPAGH END
>
>On Friday 16 February 2018, 7:15:00 PM IST,  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

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

2018-02-20 Thread tran 

Hi,

For band structure:
the error message about the QTL stuff is important only if you are
interested in showing also the character of the bands in the plot.
If this is the case then, execute run_bandplothf_lapw with "-qtl":
run_bandplothf_lapw -p -qtl.

For optics:
Are you using a different k-mesh than the one for the SCF?


On Tuesday 2018-02-20 09:10, chin Sabsu wrote:


Date: Tue, 20 Feb 2018 09:10:26
From: chin Sabsu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] query for -hf with lapw2 for properties

Dear F. Tran Sir,

I followed your advice and I calculated the properties in this order: DOSS, 
optical and band structure.
for DOS I do not see any problem now. I also see the band structure seems 
calculated but with an error message and I am getting error for optical
prop and the error message is undermentioned.

steps were:

x lapw1 -p
x lapw2 -p -fermi -hf
x_lapw optic -p -hf
x_lapw joint -p -hf
x_lapw kram -p

run_bandplothf_lapw -p
x spaghetti -hf -p


First  I am mentioning error seen from job.out  file

for optical:

test.joint could not be opened - check def-file

error message for band structure:

test.outputhf created from 8 parallel files
 SPAGH: Read band energy from case.output1
 number of k-points read in case.vector= 111
 error reading QTLs (inconsistent qtl-file):
  band:   3  k-point:  41
  execution continued without fat-bands 
0.046u 0.021s 0:00.28 21.4%    0+0k 0+8io 2pf+0w

message from job.err file


 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPW2 - FERMI; weights written
 OPTIC END
 OPTIC END
 OPTIC END
touch: cannot touch `/test.symmat': Read-only file system
touch: cannot touch `/test.mommat2': Read-only file system
touch: cannot touch `/test.mat_diag': Read-only file system
touch: cannot touch `/test.mme': Read-only file system
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_1': No such file or directory
rm: cannot remove `/test.mat_diag_1': No such file or directory
rm: cannot remove `/test.mme_1': No such file or directory
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_2': No such file or directory
rm: cannot remove `/test.mat_diag_2': No such file or directory
rm: cannot remove `/test.mme_2': No such file or directory
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_3': No such file or directory
rm: cannot remove `/test.mat_diag_3': No such file or directory
rm: cannot remove `/test.mme_3': No such file or directory
JOINT - ERROR
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 SUMHFPARA END
SPAGH END

On Friday 16 February 2018, 7:15:00 PM IST,  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

2018-02-20 Thread chin Sabsu 
 Dear F. Tran Sir,
I followed your advice and I calculated the properties in this order: DOSS, 
optical and band structure.for DOS I do not see any problem now. I also see the 
band structure seems calculated but with an error message and I am getting 
error for optical prop and the error message is undermentioned.

steps were:
x lapw1 -p
x lapw2 -p -fermi -hf
x_lapw optic -p -hf
x_lapw joint -p -hf
x_lapw kram -p

run_bandplothf_lapw -p
x spaghetti -hf -p

First  I am mentioning error seen from job.out  file

for optical:
test.joint could not be opened - check def-file
error message for band structure:
test.outputhf created from 8 parallel files
 SPAGH: Read band energy from case.output1
 number of k-points read in case.vector= 111
 error reading QTLs (inconsistent qtl-file):
  band:   3  k-point:  41
  execution continued without fat-bands 
0.046u 0.021s 0:00.28 21.4%    0+0k 0+8io 2pf+0w

message from job.err file


 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPW2 - FERMI; weights written
 OPTIC END
 OPTIC END
 OPTIC END
touch: cannot touch `/test.symmat': Read-only file system
touch: cannot touch `/test.mommat2': Read-only file system
touch: cannot touch `/test.mat_diag': Read-only file system
touch: cannot touch `/test.mme': Read-only file system
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_1': No such file or directory
rm: cannot remove `/test.mat_diag_1': No such file or directory
rm: cannot remove `/test.mme_1': No such file or directory
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_2': No such file or directory
rm: cannot remove `/test.mat_diag_2': No such file or directory
rm: cannot remove `/test.mme_2': No such file or directory
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_3': No such file or directory
rm: cannot remove `/test.mat_diag_3': No such file or directory
rm: cannot remove `/test.mme_3': No such file or directory
JOINT - ERROR
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 SUMHFPARA END
SPAGH END

On Friday 16 February 2018, 7:15:00 PM IST,  
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 

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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SEARCH the MAILING-LIST at:  
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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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