I have used init_lapw using the example case.struct files and have no problems there. When it comes to making my own file I was wondering what are the initial values I would need to run the nn, symmetry and sgroup programs? From chapter 4 of the user's guide it seems all you would need are the title, lattice type, format mode,and lattice constants and angles. When I try to run x nn on a .struct file with just these is does not complete, and if I fill in the first line of the atomic-index the x nn program will complete but without returning any values and the symmetry and sgroup programs will not run. I am working with A2B2O7 type transition-metal pyrochlore oxides.
Joshua Abeling Memorial University of Newfoundland ----- Original Message ---- From: Laurence Marks <[email protected]> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Sent: Mon, March 22, 2010 9:16:20 AM Subject: Re: [Wien] .struct files Assuming that you have a valid case.struct, init_lapw works fine and is what many people use instead. The web interface is more convenient for a few things. So long as you are moderately experienced with Wien2k, it should work fine. On Sun, Mar 21, 2010 at 11:16 PM, Josh Abeling <josh_abeling at yahoo.ca> wrote: > Has or is anyone running WIEN2k without the w2web interface and directly from > the case.struct files? If so what values do I need to specify in my initial > case.struct file to get things going? > > Joshua Abeling > Memorial University of Newfoundland > > > __________________________________________________________________ > Yahoo! Canada Toolbar: Search from anywhere on the web, and bookmark your > favourite sites. Download it now > http://ca.toolbar.yahoo.com. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien __________________________________________________________________ Yahoo! Canada Toolbar: Search from anywhere on the web, and bookmark your favourite sites. Download it now http://ca.toolbar.yahoo.com.
