Hi, For the band structure with spin-orbit and orb, I always use this trick.
?x lapw1 -band -c -up -orb -p ?x lapw1 -band -c -dn -orb -p ?x lapwso -band -c -up -orb -p ?x lapw2 -band -qtl -c -up -so -p In essence, your missing? -band in x lapwso -c -up -orb -p. Best of luck. ? Regards Chinedu Ekuma? Ekuma?????????????????????????????? ? ...The Ways of God are Mysterious ??????????????????? As Always I wish you God's PANACEA ? ???????????????????????????????? ? ? ? ________________________________ From: Madhav Ghimire <ghimire.mpg at gmail.com> To: wien <Wien at zeus.theochem.tuwien.ac.at> Sent: Friday, February 1, 2013 9:11 PM Subject: [Wien] problems in band structure Dear Prof. Blaha and wien users, I performed a supercell calculations generating 60 atoms in a unit cell. For the same, k points were chosen between 1-20 for which scf converged successfully and DOS perfectly plotted. But, For the band structure calculations, the calculation work fine upto: ?x lapw1 -band -c -up -orb -p ?x lapw1 -band -c -dn -orb -p ?x lapwso -c -up -orb -p ?x lapw2 -band -qtl -c -up -so -p whose partial results are shown below: starting parallel lapw1 at Fri Feb ?1 17:52:56 JST 2013 -> ?starting parallel LAPW1 jobs at Fri Feb ?1 17:52:56 JST 2013 running LAPW1 in parallel mode (using .machines) 9 number_of_parallel_jobs [1] 17533 [2] 17594 [3] 17655 [4] 17716 [5] 17806 [6] 17867 [7] 17887 [8] 17907 [9] 17927 ............................ ........................ ........................ ?? Summary of lapw1para: ? ?r5i0n5 ? ? ? ?k=27 ? ?user=20805.7 ? ?wallclock=1821.06 ? ?r5i0n6 ? ? ? ?k=24 ? ?user=18312.5 ? ?wallclock=3443.7 1.604u 2.336s 1:17:31.50 0.0% ? 0+0k 0+0io 29pf+0w starting parallel lapw1 at Fri Feb ?1 19:10:28 JST 2013 -> ?starting parallel LAPW1 jobs at Fri Feb ?1 19:10:28 JST 2013 running LAPW1 in parallel mode (using .machines.help) 9 number_of_parallel_jobs ............... ................. ................ ??Summary of lapw1para: ? ?r5i0n5 ? ? ? ?k=28 ? ?user=21574.8 ? ?wallclock=2715.79 ? ?r5i0n6 ? ? ? ?k=23 ? ?user=17602.3 ? ?wallclock=2586.25 0.876u 1.020s 1:17:29.95 0.0% ? 0+0k 0+0io 0pf+0w running LAPWSO in parallel mode ................ ............. ............... ? ?Summary of lapwsopara: ? ?r5i0n5 ? ? ? ?user=7580.01 ? ?wallclock=7635.62 ? ?r5i0n6 ? ? ? ?user=6435.62 ? ?wallclock=6485.15 1.320u 2.768s 28:09.35 0.2% ? ? 0+0k 0+0io 0pf+0w running LAPW2 in parallel mode calculating QTL's from parallel vectors 5132.928u 483.678s 1:33:47.58 99.8% ? ? 0+0k 0+0io 8pf+0w But for [x spaghetti -up -so -p], I constantly got an error as: ?number of k-points read in case.vector= ? ? ? ? ?51 0.064u 0.060s 0:00.13 92.3% ? ? 0+0k 0+0io 8pf+0w error: command ? /home/ghimire123/WIEN2k_11/spaghetti upspaghetti.def ? failed I have redone a number of times to plot the band structure but stuck at the same point. Should I also mention that this type of error never occured before.? Your suggestions will be very helpful to solve this problem. Thanks in advance Madhav Ghimire _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130201/beba950c/attachment.htm>
