<div dir="ltr"><div class="gmail_quote"><div class="gmail_quote"><br type="attribution"><div dir="ltr"><div><div><div><div><div><div><div>Respected Sir<br><br></div><div>I am trying to run the XMCD calculations for simple case of bcc Fe. I saw in WIEN2k mailing list  related to XMCD problems;</div><div><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg07677.html</a> <br></div>I have followed these steps:<br></div>1) runsp_lapw -p<br></div>2) runsp_lapw -so -p after initso_lapw with 001 direction and reduced symmetry<br></div>3) edit fe.in2, fe.inc as per UG instructions<br></div>4) cp fe.struct fe.ksym & xkgen -so with large kmesh<br></div>5) x lapw1 -up/dn -p, x lapwso -up -p, x lapw2 -fermi -up -so -p, x lcore -up/dn -p<br><br></div><div>after that if I run the optic command without XMCD then it run successfully & fe.symmatup files get generated. <br><br></div><div>But if I add XMCD 1 L23 line to fe.inop then run the x optic -up -p command: optic crashed (as given below) and fe.symmatup, fe.symmat1up and fe.symmat2up remains empty.<br><br><br>x optic -up  -p<br>running OPTIC in parallel mode<br>[1] 12025<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 12030<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 12035<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 12040<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>**  OPTIC crashed!<br>0.0u 0.0s 0:00.72 8.3% 0+0k 0+496io 0pf+0w<br>error: command   /home/manish/program/WIEN17/op<wbr>ticpara -up upoptic.def   failed<br><br><br><br></div><div><div><div><div><div><div><div>x optic -up -so -p<br>running OPTIC in parallel mode<br>[1] 7382<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image              PC                Routine            Line        Source             <br>opticc             0000000000403B82  atpar_                    111  atpar_op.f<br>opticc             000000000044438C  cor_mat_                  340  sph-UPcor_tmp.f<br>opticc             000000000041C00F  MAIN__                    476  opmain.f<br>opticc             000000000040291C  Unknown               Unknown  Unknown<br>libc.so.6          0000149870F95830  Unknown               Unknown  Unknown<br>opticc             0000000000402809  Unknown               Unknown  Unknown<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 7388<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image              PC                Routine            Line        Source             <br>opticc             0000000000403B82  atpar_                    111  atpar_op.f<br>opticc             000000000044438C  cor_mat_                  340  sph-UPcor_tmp.f<br>opticc             000000000041C00F  MAIN__                    476  opmain.f<br>opticc             000000000040291C  Unknown               Unknown  Unknown<br>libc.so.6          0000148CE9CC1830  Unknown               Unknown  Unknown<br>opticc             0000000000402809  Unknown               Unknown  Unknown<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 7394<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image              PC                Routine            Line        Source             <br>opticc             0000000000403B82  atpar_                    111  atpar_op.f<br>opticc             000000000044438C  cor_mat_                  340  sph-UPcor_tmp.f<br>opticc             000000000041C00F  MAIN__                    476  opmain.f<br>opticc             000000000040291C  Unknown               Unknown  Unknown<br>libc.so.6          00001499C8207830  Unknown               Unknown  Unknown<br>opticc             0000000000402809  Unknown               Unknown  Unknown<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 7400<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image              PC                Routine            Line        Source             <br>opticc             0000000000403B82  atpar_                    111  atpar_op.f<br>opticc             000000000044438C  cor_mat_                  340  sph-UPcor_tmp.f<br>opticc             000000000041C00F  MAIN__                    476  opmain.f<br>opticc             000000000040291C  Unknown               Unknown  Unknown<br>libc.so.6          0000146C94AC0830  Unknown               Unknown  Unknown<br>opticc             0000000000402809  Unknown               Unknown  Unknown<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>**  <b>OPTIC crashed!</b><br>0.0u 0.0s 0:00.83 10.8% 0+0k 0+712io 0pf+0w<br>error: command   /home/manish/program/WIEN17/op<wbr>ticcpara -up -c -so upoptic.def   failed<br><br><div><div>Please help me to resolve this problem. <br></div><div>Thanks in advance!!!!<span class="HOEnZb"><font color="#888888"><br clear="all"></font></span></div><span class="HOEnZb"><font color="#888888"><div><div><br>-- <br><div class="m_-5549988125729493667m_-4557550023788866266gmail_signature"><div dir="ltr"><div><div><div><div><div><div>warm regards:<br><br>....................<br></div>Priti Rani<br></div>Junior Research Fellow<br></div>DST-EMR Project<br></div>Department of Physics<br></div>Kurukshetra University<br></div>Kurukshetra-136119<br></div></div>
</div></div></font></span></div></div></div></div></div></div></div></div></div>
</div>
</div><br></div>