[Wien] make struct
Dear Wien2k users, Is it possible to make struct file of Wien2k within Terminal not W2web? Yours, Mahdisa ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] make struct
Hello Mahdisa, You can either use a text editor and base your struct file on an existing one or use the wien2k structeditor with Octave (or Matlab) which will let you create, edit and save structures). Regards, Michael Sluydts Op 18/06/2013 12:01, MAHDI SALMANI HIRMAND schreef: Dear Wien2k users, Is it possible to make struct file of Wien2k within Terminal not W2web? Yours, Mahdisa ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] make struct
The utility cif2struct allows you to import a cif file. Since there are many programs to view or manipulate cif files, and they are easy to edit this is what I normally do. --- 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 On Jun 18, 2013 5:01 AM, MAHDI SALMANI HIRMAND mahdisa_ri...@yahoo.com wrote: Dear Wien2k users, Is it possible to make struct file of Wien2k within Terminal not W2web? Yours, Mahdisa ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] make struct
In the new version WIEN2k_13 (coming out hopefully next week), there is a utility makestruct_lapw (based on an idea of M.Jamal), which can be used in a terminal and is very easy to use. Am 18.06.2013 12:01, schrieb MAHDI SALMANI HIRMAND: Dear Wien2k users, Is it possible to make struct file of Wien2k within Terminal not W2web? Yours, Mahdisa ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
