[Wien] Problem in optical properties

[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> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190923/52dfb120/attachment.html>