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 _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: [email protected] ----------------------------------------- _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
