[Wien] parallel wien2k
Hi Zhiyong What is your test case? remember that forces are printed if you have atoms located in general positions. For example, Fe in the bcc space group, will not print forces, since all atoms have the same symmetric environment. Regards Ricardo -- - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109 598 2 9290705 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm Dear All, I am trying to test wien2k in parallel mode and I got into some problem. I am using run_lapw -p -i 40 -fc 0.001 -I If I use a number of 0.001 for the option fc above, I got the following error: Force-convergence not possible. Forces not present. If I do not use a number for the -fc option, but use run_lapw -p -i 40 -fc -I instead Then lapw0 finishes without a problem but the program doesn't branch to lapw1. An error message is generated when doing the test if ($fcut == 0) goto lapw1 I was able to do run_lapw -p -i 40 -I, without the -fc option at all and was able to finish lapw0 -p and then start lapw1 -p but got into the following error: error: command /home/zzhang/wien2k/lapw1para lapw1.def failed Does anybody have similar problems and know how to fix this? It does the following: running LAPW1 in parallel mode (using .machines) and the .machines file is as follows: # lapw0:nx1 nx1 nx62 nx62 lapw1:nx1 nx1 nx62 nx62 lapw2:nx1 nx1 nx62 nx62 1:nx1 1:nx1 1:nx62 1:nx62 granularity:1 extrafine:1 Thanks, Zhiyong ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] w2web
Sometimes I have this problem after I use w2web in GNOME or KDE running via NX (it's a protocol which allows to run remote X session). After I close the session, the w2web starts to create many processes and consume 100% CPU. The solution I use is to killall w2web and restart it again. 2010/2/11 susanta mohanta susanta.phy at gmail.com: Dear Prof Blaha and wien2k users, I am running wien2k 9.1 vesion in core2duo PC with MKL 10.1.1.018 and FC 10.1.018 (Fedora core 10). I am facing a strange kind of problem, while beginning any computation lots of w2web programs are running simultaneously?and it makes my PC extreamly slow. The w2web programs even sometimes?consume 75% of the processor (commands show 10-15, w2web are running). I don't know how to get rid of this problem ? However with the version of MKL and FC in fedora 8 that problem is not there but it is only using only one processor (50%). At the beginning it was utilising 100% of processor and after few month it is utilising only half of the processor. Any suggestion in this regard ? with regards susanta ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Bulk module
I would like to know what equation is been used to calculate the bulk module (B0). Help, Please!
[Wien] Bulk module
http://opus.kobv.de/tuberlin/volltexte/2003/399/ ? Olhe no appendix da minha tese de doutorado. --- Dr. Juarez L. F. Da Silva (Young Researcher - FAPESP) University of Sao Paulo, Institute of Physics of Sao Carlos Sao Carlos, SP, Brazil E-mail: dasilva_juarez at yahoo.com http://www.ifsc.usp.br/~jpdasilvagroup/ Phone: +55 11 (16) 3373 9877 --- --- On Tue, 2/23/10, vandao at urisan.tche.br vandao at urisan.tche.br wrote: From: vandao at urisan.tche.br van...@urisan.tche.br Subject: [Wien] Bulk module To: wien at zeus.theochem.tuwien.ac.at Date: Tuesday, February 23, 2010, 12:41 PM I would like to know what equation is been used to calculate the bulk module (B0). Help, Please! ___ 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/20100223/8ba988d4/attachment.htm
