[Wien] query for -hf with lapw2 for properties

[tran at theochem.tuwien.ac.at]

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 <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: 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, <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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