[Wien] Volume optimizer for orthorhombic structre
Dear Wien2k users I have to do a volume optimizer?for orthorhombic structure, without keeping the ratio a/b/c constant, so this is 3D problem. It is a large cell with heavy atoms,so each point takes more than 24 hours. I can do it either manualy or automaticaly. Does anyone have a good idea how to save calculations time? Your help is needed! Thanks, Victor Victor Y. Zenou PhD student Department of Materials Engineering BGU? -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111109/05791270/attachment.htm>
[Wien] Volume optimizer for orthorhombic structre
2011/11/9 Viktor Zano : > Dear Wien2k users > I have to do a volume optimizer?for orthorhombic structure, without keeping > the ratio a/b/c constant, so this is 3D problem. > It is a large cell with heavy atoms,so each point takes more than 24 hours. > I can do it either manualy or automaticaly. > Does anyone have a good idea how to save calculations time? Use iterative diagonalization. > Your help is needed! > Thanks, Victor > > > Victor Y. Zenou > PhD student > Department of Materials Engineering > BGU? > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
[Wien] ex4 partition on Linux
We run WIEN2k on several machines running Ubuntu 10.04 LTS using ext4 partitions and there are no problems. Regards, -- Eamon McDermott M.Sc Student Physics and Engineering Physics University of Saskatchewan eamon.mcdermott at usask.ca Office: +1-306-966-6380 Scheduling: http://doodle.com/eamon.mcdermott 2011/11/9 ali ghafari > Dear Users > > Does anyone know that is there any problem between Wien2K code with ex4 > partition? > Best wishes > Ali > > ___ > 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/2009/0746dc26/attachment.htm>
[Wien] .machines files and pbs system
Dear Prof. Peter Blaha, Thank your for your reply! Best, On Wed, Nov 9, 2011 at 12:23 AM, Peter Blaha wrote: > The problem is the following: > > When doing a scf calculation (run_lapw -p), the > x lapw1 -p step will use the.machines file > for parallelization (usually created on the fly by the PBS job), > but at the same time it will create automatically a > .processes file, which will be used for parallelization > of the later steps of an scf (lapwso, lapw2). > > This scheme allows to modify the .machines file DURING a running > scf calculation. > > Thus what you have to do is modify your PBS script and create instead of > the .machines file the .processes file. > > Just examine an existing file, its content should be clear from that. > > Am 08.11.2011 12:07, schrieb Bin Shao: > >> Dear all, >> >> I use PBS system to submit jobs to a cluster with the K-point >> parallelization mode. I intend to do a nos-scf calculation (soc) after a >> scf calculation. In the scf >> calculation, the .machines files were created by the script in the wien2k >> website. Then, I copy the directory including the old .machines files of >> scf to a new directory to >> do the nonscf calculation with the same submitting script, just replacing >> the scf wien2k command with nonscf one. When I submit the new job, the pbs >> system shows that the >> new job run in the new nodes, but it actually run in the old nodes. >> >> The following is the script to submit jobs: >> >> # setting up local SCRATCH >> #setenv SCRATCH /tmp/$PBS_JOBID >> >> # creating .machines >> cat $PBS_NODEFILE > .machines_current >> set aa=`wc .machines_current` >> echo '#' > .machines >> >> # run lapw1/2 using k-point parallel >> set i=1 >> while ($i <= $aa[1]) >> echo -n '1:' >> .machines >> # head -$i .machines_current |tail -1 >> .machines >> set nn = `head -$i .machines_current |tail -1` >> echo $nn >> .machines >> # echo -n '1:' >> .machines >> # echo $nn >> .machines >> # rsh $nn mkdir -p $SCRATCH >> @ i++ >> end >> echo 'granularity:1' >>.machines >> echo 'extrafine:1' >>.machines >> >> # setup $delay and $sleepy >> setenv LAPW_DELAY 1 >> setenv LAPW_SLEEPY 1 >> >> # Wien2k command >> runsp_lapw -p -i 100 -ec 0.01 -NI (scf) >> --**--** >> - >> # Wien2k command >> x lapwso -up -p -c (nonscf) >> x lapw2 -up -p -so -c >> x lapw2 -dn -p -so -c >> >> So how can I submit the new job (nonscf) to a different nodes? >> >> Thank you in advanced. Any suggestion will be appreciated! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: bshao at mail.nankai.edu.cn <mailto:bshao at >> mail.nankai.edu.**cn >> > >> >> >> >> __**_ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > > -- > --**--- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > --**--- > __**_ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2009/afdcf6ae/attachment.htm>
[Wien] ex4 partition on Linux
Dear Eamon Thank you very much for your reply. Actually I installed Centos 6 using ex4 partition. when I run Wien2K, in the SCF at the lapw1 the program stop and I received a massage that lapw1.def failed. While I am sure that strut file and initialization and... are Ok because when I copy all files to other PC which has Ubuntu it works. Therefor I thought the problem could be due to partition. From: Eamon McDermott To: A Mailing list for WIEN2k users Sent: Wednesday, November 9, 2011 4:38 PM Subject: Re: [Wien] ex4 partition on Linux We run WIEN2k on several machines running Ubuntu 10.04 LTS using ext4 partitions and there are no problems. Regards, -- Eamon McDermott M.Sc Student Physics and Engineering Physics University of Saskatchewan eamon.mcdermott at usask.ca Office: +1-306-966-6380 Scheduling:?http://doodle.com/eamon.mcdermott 2011/11/9 ali ghafari Dear Users > > >Does anyone know that is there any problem between Wien2K code with ex4 >partition?? >Best wishes >Ali >___ >Wien mailing list >Wien at zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > ___ 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/2009/6cbb9a6f/attachment.htm>
[Wien] ex4 partition on Linux
Dear Users Does anyone know that is there any problem between Wien2K code with ex4 partition?? Best wishes Ali -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111109/322a4b67/attachment.htm>
[Wien] symmetrize
Hi, In the file case.inq, there is an option symmetrize. What does it do? Yundi -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111109/1e316a83/attachment.htm>
