Dear Gavin Abo, Thank you for your suggestions. I shall try this and see if it can remove the error.
Thanks again, Santu Baidya On 15 May 2015 at 20:33, Gavin Abo <[email protected]> wrote: > An additional comment: > > I have seen that input conversion error before when IPRINT in case.inc was > set to 1 for only "some" atoms. Setting IPRINT = 1 for "all" atoms in the > case.inc file seemed to remove the error. > > > On 5/15/2015 1:23 AM, Peter Blaha wrote: > >> You cannot do XMCD without spin-orbit coupling. >> >> You NEVER added a line with lapwso in your description of what you >> actually did and also the lapw2 step (-fermi) is missing. >> >> Please check carefully the UG and previous posts on the EXACT sequence of >> commands. >> >> If this does not help, send us the EXACT list of commands you entered !! >> >> >> Am 15.05.2015 um 09:01 schrieb Santu Baidya: >> >>> Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,* >>> ** Thank you for your suggestions. As you see from my previous mail I >>> first did GGA+U+SO calculation for XMCD of Co L23 edge. >>> It did not work and I moved to GGA+U cal. >>> >>> I first did scf calculation under GGA+U+SO. then ran these commands as >>> i see from forum..... >>> a) runsp -so -dm -orb -c -s lapw1 -e lcore >>> b) x kgen -so (for dense grid) >>> c) x lapw1 -up/dn -orb -p(for eigenvalues) >>> d) Edit case.inop with xtra line "XMCD 1 L23" as it is first atom >>> e) x optic -so -up >>> >>> Then the problem comes with error....... >>> >>> running OPTIC in parallel mode >>> [1] 24537 >>> forrtl: severe (64): input conversion error, unit 35, file >>> /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup >>> Image PC Routine Line Source >>> opticc 00000000004E9ABD Unknown Unknown Unknown >>> opticc 00000000004E85C5 Unknown Unknown Unknown >>> opticc 0000000000492599 Unknown Unknown Unknown >>> opticc 0000000000451DCA Unknown Unknown Unknown >>> opticc 00000000004515C0 Unknown Unknown Unknown >>> opticc 000000000047126B Unknown Unknown Unknown >>> opticc 000000000046E60E Unknown Unknown Unknown >>> opticc 000000000043BEFA cor_mat_ 220 >>> sph-UPcor_tmp.f >>> opticc 000000000041D3A5 MAIN__ 460 opmain.f >>> opticc 00000000004036AC Unknown Unknown Unknown >>> libc.so.6 00002AF40916AC36 Unknown Unknown Unknown >>> opticc 0000000000403589 Unknown Unknown Unknown >>> [1] + Done ( cd $PWD; $t $exe >>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ... >>> [1] 24543 >>> OPTIC - ERROR >>> [1] + Done ( cd $PWD; $t $exe >>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ... >>> ** OPTIC crashed! >>> 0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w >>> error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def >>> failed >>> >>> >>> That is why I moved to normal GGA+U calculation and got again problem in >>> optic and posted in forum. >>> >>> I would like to mention here when I did not add line "XMCD 1 L23" in >>> case.inop optic program ran without any problem. >>> >>> >>> So please suggest me to know the problem here and solve it. >>> >>> Thankin you, >>> >>> Santu Baidya >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> On 15 May 2015 at 11:59, Peter Blaha <[email protected] >>> <mailto:[email protected]>> wrote: >>> >>> 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 >
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