[Wien] Problem in optical properties

Tue Sep 24 07:58:44 CEST 2019

The problem is appearing because you have an empty $SCRATCH variable.

During userconfig_lapw, it is recommended to set SCRATCH either to a 
local scratch directory or to "./" . With this setting opticpara works.

However, you set it to " "  (blank), and this causes the problem in 
opticpara, because opticpara appends to the SCRATCH variable a "/" (to 
fix the problem if somebody sets SCRATCH to eg. /tmp ; i.e. no "/" at 
the end) and this gives with your SCRATCH setting a "/case.mme"; which 
does not exist and cannot be accessed since it is in the root filesystem.

2 possible solutions:
a) edit your .bashrc file and set SCRATCH to "./"

b) edit opticpara_lapw and search for:

set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/

remove the last "/" in this line.
---------------

Am 23.09.2019 um 19:13 schrieb 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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>>
> 

-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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