[Wien] gotolibs
Hi, could someone please point me into the right direction. I am trying to compile w2k within the newest Debian linux, and would like to try the gotolibs option in siteconfig_lapw. But, where do I find gotolibs? Thank you, Holger
[Wien] Optical Properties
Dear Wien2k Users and Dr. Rahnama, First of all thank you very much for your very kind reply to my previous post. You have stated that what we read at ?0 eV? for the real part of epsilon in case.epsilon is the dielectric constant of our material. Do you mean by this ?0 eV? the Fermi energy of our system or the ?Emin? entered in line 2 of the file case.injoint? I performed the optic calculations for MgO (space group #225 Fm-3m) using WIEN2k 07.3 (Release 13/8/2007) with the input files given below. I obtained about 2.45 for the real part of the epsilon which is four times smaller than the experimentally measured static dielectric constant of 9.8. Is the value 2.45 the dielectric constant per formula unit and for reaching to the experimental value I need to multiply it by the number of formula units residing inside a unit cell of MgO (4 * 2.45 = 9.8)? ? I?d be very grateful to you for your help. Haleh Safdari ? ? MgO.inop 9 1?? number of k-points, first k-point -5.0 2.2? Emin, Emax for matrix elements 1 number of choices (columns in *outmat) - 0: MME into case.mme 1 Re xx OFF?? ON/OFF?? writes MME to unit 4 MgO.injoint 1? ? : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.??? 0.00100?? 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd ryd??? : output units? eV / ryd? / cm-1 4? : SWITCH? 1? : NUMBER OF COLUMNS 0.1? 0.1? 0.3?? ???: BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) ? MgO.inkram ? 0.1??? Gamma: broadening of interband spectrum ? 0.0??? energy shift (scissors operator) ? 0? add intraband contributions? yes/no: 1/0 ? 12.6?? plasma frequencies? (from joint, opt 6) ? 0.20?? Gammas for Drude terms ? ? ? --- On Tue, 4/5/10, hossien rahnama wrote: From: hossien rahnama Subject: Re: [Wien] Optical Properties To: "A Mailing list for WIEN2k users" Date: Tuesday, 4 May, 2010, 10:50 PM Dear Ms.Safdari, For calculation of static dielectric constant, you must be use from real curve of dielectric function in zero eV. Best wishes, Rahnama Dr. H.A.Rahnamaye Aliabad Department of physics,Tarbiat Moallem university of Sabzevar, Sabzevar,Iran --- On Tue, 5/4/10, Haleh Safdari wrote: From: Haleh Safdari Subject: [Wien] Optical Properties To: wien at zeus.theochem.tuwien.ac.at Date: Tuesday, May 4, 2010, 11:31 PM Dear Wien2k Users, ?Is what we read in file case.epsilon from the optic (KRAM) calculations the usual static dielectric constant (relative electric permittivity) of our material? ? Thanks a lot. Haleh Safdari -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -Inline Attachment Follows- ___ 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/20100505/561b8c9d/attachment.htm>
[Wien] errors in lapwso
But this is NOT a complete case.inso file ! - WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) - ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! Already this points to some wrong clmsum file (L=2 CLMs are all zero ??) I'd expect the problem ininitso (in the symmetso step). Bin Shao schrieb: > Dear Peter Blaha, > > I reran initso and checked the so input files, but the problem still > could not be fixed. > > the .dayfile is > > Calculating FeAl31_unrelax in /home/bshao/wien2k/FeAl31_unrelax > > on node18a.emlab with PID 6575 > > start (Tue May 4 04:31:27 CST 2010) with lapw0 (100/99 to go) > > cycle 1 (Tue May 4 04:31:27 CST 2010) (100/99 to go) > >> lapw0 -p (04:31:27) starting parallel lapw0 at Tue May 4 04:31:27 CST >> 2010 > .machine0 : processors > running lapw0 in single mode > ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! > ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! > 19.322u 0.181s 0:20.57 94.7% 0+0k 0+0io 14pf+0w >> lapw1 -it -up -p (04:31:47) starting parallel lapw1 at Tue May 4 >> 04:31:48 CST 2010 > -> starting parallel LAPW1 jobs at Tue May 4 04:31:48 CST 2010 > running LAPW1 in parallel mode (using .machines) > 8 number_of_parallel_jobs > node18a.emlab(15) 100.880u 1.669s 1:45.26 97.42% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 101.421u 1.698s 1:45.25 97.97% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 98.810u 1.323s 1:41.33 98.81% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 98.889u 1.515s 1:41.9 98.53% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 97.759u 1.418s 1:40.27 98.90% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 99.774u 1.375s 1:42.20 98.97% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 98.787u 1.248s 1:41.18 98.87% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 99.821u 1.602s 1:42.12 99.32% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.632u 0.101s 7.15 94.14% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.713u 0.129s 6.97 98.16% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.801u 0.089s 7.17 95.97% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.879u 0.097s 7.17 97.25% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.643u 0.089s 6.97 96.46% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.152u 0.093s 6.45 96.72% 0+0k 0+0io 0pf+0w >Summary of lapw1para: >node18a.emlab k=126 user=835.961wallclock=3911.01 > 0.415u 1.144s 2:07.30 1.2%0+0k 0+0io 38pf+0w >> lapw1 -it -dn -p (04:33:55) starting parallel lapw1 at Tue May 4 >> 04:33:55 CST 2010 > -> starting parallel LAPW1 jobs at Tue May 4 04:33:56 CST 2010 > running LAPW1 in parallel mode (using .machines.help) > 8 number_of_parallel_jobs > node18a.emlab(15) 96.513u 1.141s 1:38.63 99.01% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 99.799u 1.242s 1:41.74 99.30% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 97.991u 1.216s 1:40.10 99.10% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 98.533u 1.510s 1:40.63 99.41% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 96.437u 1.695s 1:38.80 99.31% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 99.530u 1.717s 1:41.47 99.78% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 98.503u 1.782s 1:41.2 99.10% 0+0k 0+0io 0pf+0w > node18a.emlab(15) 98.153u 1.828s 1:40.45 99.53% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 7.106u 0.124s 7.56 95.55% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.758u 0.129s 7.06 97.45% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.976u 0.109s 7.51 94.33% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.702u 0.131s 7 97.61% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.680u 0.097s 7.51 90.23% 0+0k 0+0io 0pf+0w > node18a.emlab(1) 6.266u 0.105s 6.63 96.02% 0+0k 0+0io 0pf+0w >Summary of lapw1para: >node18a.emlab k=126 user=825.947wallclock=3970.41 > 0.404u 1.180s 2:03.88 1.2%0+0k 0+0io 0pf+0w >> lapwso -up -p (04:35:59) running LAPWSO in parallel mode > node18a.emlab 108.158u 0.936s 1:54.96 94.89% 0+0k 0+0io 0pf+0w > node18a.emlab 112.508u 0.867s 1:58.23 95.89% 0+0k 0+0io 0pf+0w > node18a.emlab 122.918u 0.829s 2:06.97 97.45% 0+0k 0+0io 0pf+0w > node18a.emlab 124.751u 0.834s 2:10.69 96.09% 0+0k 0+0io 0pf+0w > node18a.emlab 110.009u 0.924s 1:56.06 95.58% 0+0k 0+0io 0pf+0w > node18a.emlab 124.003u 0.854s 2:07.04 98.28% 0+0k 0+0io 0pf+0w > node18a.emlab 121.157u 0.779s 2:07.55 95.59% 0+0k 0+0io 0pf+0w > node18a.emlab 127.672u 0.782s 2:09.99 98.82% 0+0k 0+0io 0pf+0w > node18a.emlab 8.704u 0.100s 11.65 75.53% 0+0k 0+0io 0pf+0w > node18a.emlab 6.887u 0.112s 7.39 94.70% 0+0k 0+0io 0pf+0w > node18a.emlab 6.522u 0.153s 9.27 71.94% 0+0k 0+0io 0pf+0w > node18a.emlab 6.385u 0.095s 9.64 67.18% 0+0k 0+0io 0pf+0w
