[Wien] Wien2k OPTIC crashing for XMCD calculation

[Xavier Rocquefelte]

Did you try without the parallel version of WIEN2k? 
If the calculation is fast it will be an easy way to figure out if the problem is related to "optic program" or its parallel version. Indeed, the last step of the parallel version of optic program is to gather all the data and I remember that I had a similar problem long time ago (but only with the parallel version ... look at opticpara and the way the symmat file is generated using cat command). 
Cheers
Xavier 

Santu Baidya <santubaidya2009 at gmail.com> a écrit :

> Dear Prof. Blaha and Wien2k users,
>
>    I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating
> xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct
> file. The did normal GGA+U spin polarized calculation using "runsp_lapw
> -orb -p".
>
> Then I ran few commands as mentioned in userguide and wien2k forum:
> 1) x kgen -p (for denser grid)
> 2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
> 3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
> 4) editing case.inop file with additional line "XMCD 1 L23"
> 5) x optic -orb -up -p
>
> Before optic it ran very well. But after running optic it crashes with
> error:
>
> running OPTIC in parallel mode
> [1] 13265
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def;
> rm -f .lock_$lockfile[$p] ) >>  ...
> [1] 13273
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def;
> rm -f .lock_$lockfile[$p] ) >>  ...
> [1] 13281
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def;
> rm -f .lock_$lockfile[$p] ) >>  ...
> [1] 13289
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def;
> rm -f .lock_$lockfile[$p] ) >>  ...
> [1] 13295
> [1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def;
> rm -f .lock_$lockfile[$p] ) >>  ...
> **  OPTIC crashed!
> 0.016u 0.032s 0:05.26 0.7% 0+0k 0+840io 0pf+0w
> error: command   /home/santu/wien2k/14/opticcpara -up -c upoptic.def
> failed
>
> After looking into other such error in wen2k forum I do not find its
> solution which led me to report it in the forum and asking for solution if
> known. My system has only 8 atoms which is not big. So why should it crash
> !!!!
> Even I tried in GGA+U+SO calculation I got same problem which led me to do
> normal GGA+U calculation for trial. But it gives me same "optic crash".
>
>
> I would like to request you to help me to solve this problem in running
> optic program. Is wien2k optic program is unstable for XMCD calculation ?!
>
>
> Thanking you in advance,
>
> Santu Baidya
> University of Duisburg
> Germany
>
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