[Wien] problems in band structure
02.02.2013 06:11, Madhav Ghimire ?: > 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 > 1.604u 2.336s 1:17:31.50 0.0% 0+0k 0+0io 29pf+0w > 0.876u 1.020s 1:17:29.95 0.0% 0+0k 0+0io 0pf+0w __!!!!_ For me, this output looks very strange. Were these two lapw1 programs really calculating? Look at their outputs attentively/ Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ --
[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: r5i0n5k=27user=20805.7wallclock=1821.06 r5i0n6k=24user=18312.5wallclock=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: r5i0n5k=28user=21574.8wallclock=2715.79 r5i0n6k=23user=17602.3wallclock=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: r5i0n5user=7580.01wallclock=7635.62 r5i0n6user=6435.62wallclock=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 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130202/b1870c92/attachment.htm>
[Wien] problems in band structure
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 To: wien 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/20130202/5ced82ae/attachment.htm>
