[Wien] Problem in optical properties

[Peter Blaha]

Are you using the latest version of WIEN2k ? Opticpara was fixed some 
time ago.

If yes, please edit $WIENROOT/opticpara_lapw   and insert in the first 
line    -xf  (instead of -f) and rerun.
Capture the output and send it to my private email together with your 
optic_1.def file.

Somehow it exchanges "case" to "/Case"

Am 23.09.2019 um 18:46 schrieb Peeyush kumar kamlesh:
> Dear Blaha Sir,
> 
> As My optic.def file as follows:
> 
> 
> 4, 'case.mommat2' , 'UNKNOWN', 'FORMATTED', 0
> 
> 5, 'case.inop' , 'OLD', 'FORMATTED', 0
> 
> 6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0
> 
> 3, 'case.symmat' , 'UNKNOWN', 'FORMATTED', 0
> 
> 13, 'case.symma1' , 'UNKNOWN', 'FORMATTED', 0
> 
> 14, 'case.symma2' , 'UNKNOWN', 'FORMATTED', 0
> 
> 9, 'case.mat_diag' , 'UNKNOWN', 'FORMATTED', 0
> 
> 10,'case.vectorhf' , 'OLD', 'UNFORMATTED', 0
> 
> 11,'case.vectorhfdn' , 'UNKNOWN' , 'UNFORMATTED' ,0
> 
> 18,'case.vsp' , 'OLD', 'FORMATTED', 0
> 
> 19,'case.vspdn' , 'UNKNOWN' , 'FORMATTED', 0
> 
> 20,'case.struct' , 'OLD', 'FORMATTED', 0
> 
> 28,'case.inso' , 'UNKNOWN', 'FORMATTED' , 0
> 
> 24,'case.mme' , 'UNKNOWN', 'FORMATTED', 0
> 
> 25,'case.symop' , 'UNKNOWN', 'FORMATTED', 0
> 
> 30,'case.inc', 'UNKNOWN', 'formatted',0
> 
> 35,'case.corewf', 'UNKNOWN','formatted',0
> 
> 36,'case.corewfdn', 'UNKNOWN','formatted',0
> 
> 40,'case.pmat', 'UNKNOWN', 'FORMATTED', 0
> 
> 
> So how can I correct it?
> 
> 
> Regards
> 
> Peeyush Kumar Kamlesh
> 
> 
> On Mon, Sep 23, 2019 at 9:42 AM Peeyush kumar kamlesh 
> <peeyush.physik.rku at gmail.com <mailto:peeyush.physik.rku at gmail.com>> wrote:
> 
>     Sir,
>     Greetings!
>     I am trying to calculate optical properties of a semiconducting
>     material with hf potentials. After running scf cycles by hf
>     potential, I generated a new k-mesh with the given procedure in user
>     guide. Then I run "x lapw2 -fermi -hf -p" in the terminal. Which was
>     followed by editing .inop file. Then I am trying to run "x optic -c
>     -hf -p". And encountered by following errors:
> 
>     ________________________________________________________
> 
>       x optic -c -hf -p
> 
>     running OPTIC in parallel mode
> 
>     [1] 10649
> 
>     [2] 10654
> 
>     [3] 10659
> 
>     [4] 10664
> 
>     OPTIC END
> 
>     OPTIC END
> 
>     OPTIC END
> 
>     OPTIC END
> 
>     [4] Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
>     .lock_$lockfile[$p] ) >> ...
> 
>     [3] - Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
>     .lock_$lockfile[$p] ) >> ...
> 
>     [2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
>     .lock_$lockfile[$p] ) >> ...
> 
>     [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
>     .lock_$lockfile[$p] ) >> ...
> 
>     Summary of opticpara:
> 
>     localhost user=0 wallclock=40716
> 
>     touch: cannot touch '/Case.symmat': Permission denied
> 
>     touch: cannot touch '/Case.mommat2': Permission denied
> 
>     touch: cannot touch '/Case.mat_diag': Permission denied
> 
>     touch: cannot touch '/Case.mme': Permission denied
> 
>     /Case.symmat: Permission denied.
> 
>     /Case.symma1: Permission denied.
> 
>     /Case.symma2: Permission denied.
> 
>     /Case.mat_diag: Permission denied.
> 
>     /Case.mme: Permission denied.
> 
>     rm: cannot remove '/Case.symmat_1': No such file or directory
> 
>     rm: cannot remove '/Case.mat_diag_1': No such file or directory
> 
>     rm: cannot remove '/Case.mme_1': No such file or directory
> 
>     /Case.symmat: Permission denied.
> 
>     /Case.symma1: Permission denied.
> 
>     /Case.symma2: Permission denied.
> 
>     /Case.mat_diag: Permission denied.
> 
>     /Case.mme: Permission denied.
> 
>     rm: cannot remove '/Case.symmat_2': No such file or directory
> 
>     rm: cannot remove '/Case.mat_diag_2': No such file or directory
> 
>     rm: cannot remove '/Case.mme_2': No such file or directory
> 
>     /Case.symmat: Permission denied.
> 
>     /Case.symma1: Permission denied.
> 
>     /Case.symma2: Permission denied.
> 
>     /Case.mat_diag: Permission denied.
> 
>     /Case.mme: Permission denied.
> 
>     rm: cannot remove '/Case.symmat_3': No such file or directory
> 
>     rm: cannot remove '/Case.mat_diag_3': No such file or directory
> 
>     rm: cannot remove '/Case.mme_3': No such file or directory
> 
>     /Case.symmat: Permission denied.
> 
>     /Case.symma1: Permission denied.
> 
>     /Case.symma2: Permission denied.
> 
>     /Case.mat_diag: Permission denied.
> 
>     /Case.mme: Permission denied.
> 
>     rm: cannot remove '/Case.symmat_4': No such file or directory
> 
>     rm: cannot remove '/Case.mat_diag_4': No such file or directory
> 
>     rm: cannot remove '/Case.mme_4': No such file or directory
> 
>     17.9u 0.1s 0:05.51 329.2% 0+0k 0+5912io 0pf+0w
> 
>     __________________________________________________________
> 
> 
> 
>     Kindly suggest me how can I resolve this issue.
> 
>     Thank You!
> 
> 
>     Regards
> 
>     Peeyush Kumar Kamlesh
> 
> 
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------