Type instgen_lapw -ask at the command line On 04/12/2016 04:09 PM, 213214...@nitt.edu wrote:
I currently work on DFT based studies of BFO system in particular for the AFM calculations I have manipulated the BiFeO3(R3c) hexagonal positions and fitted it into P1 space group(30 positions), But while executing instigen_lapw the below notice popped up, --------------------------------------------------------- Specify options for instgen_lapw Chose atomic configurations as: spin up (default) spin dn no spin-polarization selected below: chose u,d,n for each atom. (For AFM calculations you must define the proper magnetic order here !!! ) Selections with more than 20 atoms are not supported in this interface. --------------------------------------------------------- Is it a disability of the w2web to proceed with the above settings??? If so I seek details on proceeding the calculation with the Terminal(Command Interface) ... Regards, KAARTHIKEYAN S M.Sc{2014-2016} NITT. _______________________________________________ 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
-- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ 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