[Wien] Wien2k OPTIC crashing for XMCD calculation

[Peter Blaha]

You need spin-orbit coupling for   xmcd

Am 14.05.2015 um 20:58 schrieb Santu Baidya:
> 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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