Dear Oleg, The most simple and painless way of getting rid of this (very common) error is to use "runsp_lapw -in1new 1 -other_switches". But if you get this error already in the first cycle, then try reading the faq http://www.wien2k.at/reg_user/faq/scf.html or search the list archives. most probably you have to either reduce mixing in case.inm and/or change the default values in case.in1
regards, Yurko 2008/10/17 Oleg Artamonov <arto at mail.nnz.ru>: > Dear Wein2k users, > > May I ask to help me. > I performed SCF-cycle for W bcc (runsp_lapw -orb -so) with next case.in0 > ******* > TOT 13 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) > NR2V IFFT (R2V) > 24 24 24 2.00 min IFFT-parameters, enhancement factor > ******* > and case.inso > ******* > > WFFIL > 3 0 0 llmax,ipr,kpot > -10.0000 9.50000 emin,emax (output energy window) > 0. 0. 1. direction of magnetization (lattice vectors) > 1 number of atoms for which RLO is added > 1 -2.69 0.01 atom number,e-lo,de (case.in1), repeat NX times > 0 0 0 0 0 number of atoms for which SO is switch off; > atoms > > ****** > > When I changed the direction of magnetization on 0. 1. 1. in case.inso, > > I get the error massage > > LAPW0 END > SELECT - Error > and the next error message: > 'SELECT' - no energy limits found for L= 0 > 'SELECT' - E-bottom -200.00000 E-top -200.00000 > > in file "uplapw1.error". > > Thank you in advance, > > Oleg Atamonov. > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com