[Wien] installation of Wien2k.07
Hi, I think WIEN2k can be installed on all flavours of Linux, I have it running on Gentoo distribution(compiled from the source), so it certainly runs also on all known Linux distributions (suse, red hat etc). What you need to have installed is good Fortran compiler like Intel version 9 or so with mkl libraries, which are highly optimized for number crunching. Point is if your fortran compiler works fine then wien2k will also.. Best regards, Toni Ivas -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of ABD 01 Sent: Monday, January 28, 2008 10:37 AM To: A Mailing list for WIEN2k users Subject: [Wien] installation of Wien2k.07 ?Hello, I'd ask if the version of WIEN2K.07 can be insttaled with UNIX susse10.2, if no wich UNIX We Shall instal?.tuwien.ac.at www.jubii.fr c'est une seule interface pour communiquer. Email, t?l?phone gratuit, messagerie instantan?e, 10 Go d'espace de stockage. Avec www.jubii.fr simplifiez-vous la vie !
[Wien] optimization(error)
Dear wien2k user's I am getting some error message during optimization of lattice parameter. My case spin polarised. I have edit optimize.job file as #cp $i.clmsum CrAs.clmsum #x dstart x dstart -c #run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm runsp_lapw -ec 0.0001 #min -I -j run_lapw -I -fc 1.0 -i 40 #run_lapw -ec 0.0001 Error in uplapw1.error 'INILPW' - can't open unit:18 'INILPW' - filename: CrAs.vspup 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Thanking you U.P. Verma
[Wien] optimization(error)
As you run only dstart (and not x dstart -c -up/dn), you seem to have a nonspinpolarized run. But you use runsp. Stefaan Udai Pratap Verma wrote: Dear wien2k user's I am getting some error message during optimization of lattice parameter. My case spin polarised. I have edit optimize.job file as #cp $i.clmsum CrAs.clmsum #x dstart x dstart -c #run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm runsp_lapw -ec 0.0001 #min -I -j run_lapw -I -fc 1.0 -i 40 #run_lapw -ec 0.0001 Error in uplapw1.error 'INILPW' - can't open unit:18 'INILPW' - filename: CrAs.vspup 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Thanking you U.P. Verma ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
[Wien] spin polarization of valence states
Dear Peter Blaha, I would like to decompose the calculated density of valence states of W into j=3/2 and 1/2. I used the template from SRC_templates/case.cf_* and have got the file case.qtl. How is it possible to apply this file to spagetty and plot the results? Thanks in advance, Oleg Artamonov. - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, December 11, 2007 10:44 PM Subject: Re: [Wien] spin polarization of valence states The QTL-package can give you a decomposition into j=3/2 and 1/2 You need an input file case.cf, and the corresponding splittings are as tamplates available in SRC_templates/case.cf_* . For details consult the corresponding UG, but after running qtl-program you get a case.qtl file with the desired splitting.
