Why don't you create the struct file with w2web ??? Mn1 NPT= 781 R0=0.00010000 RMT= 2.1000 Z: 25.0 O 1 NPT= 781 R0=0.00010000 RMT= 1.5600 Z: 8.0 La1 NPT= 781 R0=0.00050000 RMT= 3.6200 Z: 57.0
We have put lots of effort into it to select meaningful parameters. One cannot use "arbitraryly" chosen sphere radii, even the R0 values are not usable. Either you use the tools we provide, or you must carefully read the UG, the faq pages, S.Cotteniers book, the advises in the mailing list,... and follow them. Start a fresh case and create the struct file according to w2web. Lukasz Plucinski schrieb: > Dear WIEN2k Experts, > > My goal is to calculate LSMO, so I try ideal LMO first. > > Initialization and first SCF cycle goes fine, but then I have error in > SELECT in the second cycle. I reduced mixing to 0.01 and error still > happens: > > FORTRAN STOP LAPW0 END > FORTRAN STOP LAPW1 END > FORTRAN STOP LAPW1 END > FORTRAN STOP LAPW2 END > FORTRAN STOP LAPW2 END > FORTRAN STOP CORE END > FORTRAN STOP CORE END > FORTRAN STOP MIXER END > in cycle 2 ETEST: 0 CTEST: 0 > FORTRAN STOP LAPW0 END > FORTRAN STOP SELECT - Error > > > stop error > > This is with standard PBE GGA, 500 k-points (7x7x7), and with > spin-polarized calculations. I didn't try GGA+U yet. > > Error files and struct file attached. Same happens without > spin-polarized but only in 6th SCF cycle -- error files for > non-spin-polarized attached as ZIP. > > Could you please advise how to preceed ? > > Regards, > Lukasz > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------