[Wien] ploting potential
Hi All, Is it possile to plot only specific lm decomposed part of potential in wien2k(from file case.vtotal). for example, only l=1 part of the potential. I would like to see how is the band offset of my semiconductor structure by looking at the average potential in one direction. I know that it is possile for full potential to calculate in grid and plot in any prefered plane by LAPW5 and rhoplot scripts. But this is full potential and deep in atomic positions than approximated Pseudopotential methods. Thanks alot in advance. best, Mohammad -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111024/45d2ee32/attachment.htm
[Wien] case.psink file and drawing wavefunctions
Dear Wien2k users, Could someone explain how I can draw wavefunctions from case.psink. I have run lapw7 with lapw basis set as it is explained in userguide. But I can not find any guide to output file(case.psink). thanks in advance. best regards, Monazam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110221/b1a100c8/attachment.htm
[Wien] necessary modification to brj.f90
Dear Saeid, What exactly needed to be changed in the brj.f90 to fixed the problem in mbj calculation. I had problem with mbj in parallel mode, you already reported, with my case and I hope this fixes it up. best regards, mohammad -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101025/905d4205/attachment.htm
[Wien] LAPW2 crashed in parallel mode
Dear Prof. Blaha and Wien2k users I am running wien2k10.1 in parallel mode for my case in Graphene and I receive the following message in dayfile. I tried for my other cases too, and received the same message. Is this a problem with x_lapw already being expressed in mailing list or I am facing the something new. I have to mention that I have successful running cases with this new version. best regards, Monazam case.dayfile: Calculating graphene_wien2k in /data1/home/k3503/k358674/WIEN2k-DATA-DIR/graphene_wien2k on r1i0n3 with PID 4640 using WIEN2k_10.1 (Release 7/6/2010) in /apps/WIEN2k_10/inst start (Thu Jul 1 11:14:10 CEST 2010) with lapw0 (40/99 to go) cycle 1 (Thu Jul 1 11:14:10 CEST 2010) (40/99 to go) lapw0 -p(11:14:10) starting parallel lapw0 at Thu Jul 1 11:14:10 CEST 2010 .machine0 : processors running lapw0 in single mode 13.316u 0.200s 0:14.13 95.6%0+0k 0+0io 0pf+0w lapw1 -c -p (11:14:25) starting parallel lapw1 at Thu Jul 1 11:14:25 CEST 2010 - starting parallel LAPW1 jobs at Thu Jul 1 11:14:25 CEST 2010 running LAPW1 in parallel mode (using .machines) 24 number_of_parallel_jobs r1i0n3(1) 646.352u 1.044s 5:28.02 197.3%0+0k 0+0io 0pf+0w r1i0n3(1) 818.171u 2.244s 6:58.42 196.0%0+0k 0+0io 0pf+0w r1i0n3(1) 807.222u 2.436s 6:53.09 195.9%0+0k 0+0io 0pf+0w r1i0n3(1) 847.012u 1.280s 7:08.71 197.8%0+0k 0+0io 0pf+0w r1i0n4(1) 829.719u 2.656s 7:05.20 195.7%0+0k 0+0io 0pf+0w r1i0n4(1) 629.955u 0.872s 5:20.02 197.1%0+0k 0+0io 0pf+0w r1i0n4(1) 783.356u 2.252s 6:41.88 195.4%0+0k 0+0io 0pf+0w r1i0n4(1) 834.484u 1.080s 7:02.45 197.7%0+0k 0+0io 0pf+0w r1i0n5(1) 625.551u 1.020s 5:17.96 197.0%0+0k 0+0io 0pf+0w r1i0n5(1) 680.154u 1.432s 5:44.99 197.5%0+0k 0+0io 0pf+0w r1i0n5(1) 734.349u 1.932s 6:13.81 196.9%0+0k 0+0io 0pf+0w r1i0n5(1) 735.977u 1.108s 6:12.98 197.6%0+0k 0+0io 0pf+0w r1i0n6(1) 642.716u 0.916s 5:26.40 197.1%0+0k 0+0io 0pf+0w r1i0n6(1) 767.131u 2.212s 6:31.39 196.5%0+0k 0+0io 0pf+0w r1i0n6(1) 781.212u 2.652s 6:38.29 196.8%0+0k 0+0io 0pf+0w r1i0n6(1) 793.573u 1.420s 6:42.68 197.4%0+0k 0+0io 0pf+0w r1i0n7(1) 816.483u 1.236s 6:53.05 197.9%0+0k 0+0io 0pf+0w r1i0n7(1) 640.756u 1.024s 5:25.69 197.0%0+0k 0+0io 0pf+0w r1i0n7(1) 768.432u 2.304s 6:33.80 195.7%0+0k 0+0io 0pf+0w r1i0n7(1) 794.593u 2.296s 6:45.66 196.4%0+0k 0+0io 0pf+0w r1i0n0(1) 850.205u 1.480s 7:10.92 197.6%0+0k 0+0io 0pf+0w r1i0n0(1) 828.679u 2.352s 7:04.04 195.9%0+0k 0+0io 0pf+0w r1i0n0(1) 656.889u 1.024s 5:33.49 197.2%0+0k 0+0io 0pf+0w r1i0n0(1) 836.792u 2.876s 7:08.81 195.8%0+0k 0+0io 0pf+0w r1i0n3(1) 634.839u 1.644s 5:24.42 196.1%0+0k 0+0io 0pf+0w Summary of lapw1para: r1i0n3 k=5 user=3753.6 wallclock=1912.66 r1i0n4 k=4 user=3077.51 wallclock=1569.55 r1i0n5 k=4 user=2776.03 wallclock=1409.74 r1i0n6 k=4 user=2984.63 wallclock=1518.76 r1i0n7 k=4 user=3020.26 wallclock=1538.2 r1i0n0 k=4 user=3172.57 wallclock=1617.26 1.296u 1.856s 10:57.75 0.4%0+0k 0+0io 0pf+0w lapw2 -c -p (11:25:23) running LAPW2 in parallel mode ** LAPW2 crashed! 0.848u 0.960s 0:31.88 5.6%0+0k 0+0io 0pf+0w error: command /apps/WIEN2k_10/inst/lapw2cpara -c lapw2.def failed stop error -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100701/780176c7/attachment.htm
[Wien] optical properties of Graphite
Dear wien2k users, I am calculating optical properties of graphite and it seems that for small number of kpoints up to 1000 results are resealable. but for higher number of kpoints plasma frequency decreases and the intraband contribution vanishes out. I used tetra smearing with 101.00 , seems to me that graphite is conductor. Any hint appreciated. Sincerely Mohammad -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100616/11a53078/attachment.htm
[Wien] A question on Surface(111) and change in struct file
Dear Wien2k Users I am using last version of wien2k and I to study the (111) surface of Cu and Ni. I make a structure file using octave, with 21 layers of atoms and 20 layers of vacuum. My question is: Do I need to make changes to this case.struct for init_lapw like we do for supercells by renaming, deleting, ... ? or adding vaccume is enough for changing the symmetry. best regards, Monazam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100518/706d8991/attachment.htm
