In the initialization; ----------------- This is in general the recommended way of initialization (except for antiferromagnets, supercells and slabs). Specify RKMAX and K-mesh, adopted to your problem.
adopted => adapted ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora <delam...@unam.mx> Enviado: jueves, 15 de diciembre de 2016 01:29:56 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] WIEN2k_16 It is me again, in the initialization instead of having the steps in BOLD ------------- next is setrmt next is nn It has this structure; ---------- [1m next is setrmt [m [1m next is nn (B[m ________________________________ Now I was able to compile and run WIEN2k-16.1 But I found in the initialize calculation that it starts with; -------------- [1m next is setrmt [m [1m next is nn (B[m specify nn-bondlength factor --------------- and it finishes with; ---------------- -----> new Na-2.in0 generated [1m init_lapw finished ok [m ------------- this seems strange, but does not give a problem Pablo ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora <delam...@unam.mx> Enviado: jueves, 15 de diciembre de 2016 12:28:36 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] WIEN2k_16 Thank you very much Pablo ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Martin Kroeker <mar...@ruby.chemie.uni-freiburg.de> Enviado: jueves, 15 de diciembre de 2016 01:58:58 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] WIEN2k_16 > cut: los campos y posiciones se numeran a partir de 1 This was discussed here barely two days ago - see messages titled "Wien2k 15 siteconfig_lapw error" (and get the corrected siteconfig_lapw script from the download page) -- Dr. Martin Kroeker mar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Wien -- A Mailing list for WIEN2k users<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> zeus.theochem.tuwien.ac.at A Mailing list for WIEN2k users. Please post questions, suggestions or comments about WIEN2k ONLY in this list. Please follow the following "Nettiquette" (depending ... SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html Messages by Thread - The Mail Archive<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> www.mail-archive.com Messages by Thread [Wien] No convergence during Volume Optimization Abderrahmane Reggad. Re: [Wien] No convergence during Volume Optimization pieper
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