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, <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 <chinsa...@yahoo.in>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A. Mailing List for WIEN2k Users <wien@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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