[Wien] x optic error

[Gavin Abo]

Dear Prof. Blaha and Wien2k Developers,

In lines 271-289 of opticpara_lapw (WIEN2k_11.1 Release 14/6/2011), 
should ${scratch} be added in front of $case.symmat_$i$updn, 
$case.mommat_$i$updn, $case.mat_diag_$i$updn, and $case.mme_$i$updn?

For example, ${scratch} seems to be given in the def file template of 
line 807.  The def file seems to be adjusted for parallel execution in 
line 154.  Then, later ${scratch} may be missing when it goes to 
concatenate the parallel files (lines 271-289).

$WIENROOT/x_lapw

line 807:
3, '${scratch}$file.symmat$updn'   ,  'UNKNOWN',    'FORMATTED',  0

$WIENROOT/opticpara_lapw

line 154:
s/symmat/&_$i/w .mist

lines 271-289:
set i = 1
while ($i <= $maxproc)
  if ( $i == 1 ) then
     cat $case.symmat_$i$updn >>  $case.symmat$updn
     cat $case.mommat_$i$updn >>  $case.mommat$updn
     cat $case.mat_diag_$i$updn >>  $case.mat_diag$updn
     cat $case.mme_$i$updn >>  $case.mme$updn
  else
     tail -n +2  $case.symmat_$i$updn >>  $case.symmat$updn
     tail -n +2  $case.mommat_$i$updn >>  $case.mommat$updn
     tail -n +2  $case.mat_diag_$i$updn >>  $case.mat_diag$updn
     tail -n +2  $case.mme_$i$updn >>  $case.mme$updn
  endif
     rm $case.symmat_$i$updn
     rm $case.mommat_$i$updn
     rm $case.mat_diag_$i$updn
     rm $case.mme_$i$updn
     @ i ++
end

On 6/5/2012 5:11 AM, soumyajyoti haldar wrote:
> Dear Prof. Blaha and Wien2k Users
>
> I am also getting similar result. What may be the cause ?
>
> On Thu, May 31, 2012 at 4:58 PM, shahram solimanpour 
> <shsolimanpour at gmail.com <mailto:shsolimanpour at gmail.com>> wrote:
>
>     Dear P.Blaha and Wien2k Users,
>     i want  to calculate the optical properties using Wien2k_11.
>     everything is ok, but when i execute  'x optic'  commend, the
>     following error has occurred:
>     cat: BaSn.875Mn.symmat_1up: No such file or directory
>     cat: BaSn.875Mn.mommat_1up: No such file or directory
>     cat: BaSn.875Mn.mat_diag_1up: No such file or directory
>     cat: BaSn.875Mn.mme_1up: No such file or directory
>     rm: cannot remove `BaSn.875Mn.symmat_1up': No such file or directory .
>     I'll appreciate it if you could  assist me in this regrad and
>     reply my email.
>
>     Regards
>     Shahram
>
>     -- 
>     ?? ??? ?? ??? ??? ??? ?? ????? ??? ?
>     ?? ???? ?? ?? ??? ?? ????
>     ??? ?? ???? ? ?? ??? ? ????? ???
>     /$h at hr@m <mailto:$h at hr@m>/
>
>
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>
>
>
> -- 
> Soumyajyoti Haldar, PhD Student
>
> Department of Physics and Astronomy, Materials Theory
> Ångström Laboratory, Office Å13235 | Uppsala University
> Box 516, SE-75120, Uppsala, SWEDEN
>
> Phone: (+46) 18 471 5860
> Mobile: (+46) 070 0399 394
> http://www.physics.uu.se/en/page/soumyajyoti-haldar
>
>
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