You structure is wrong; Atom C2 is 0.5 Angstroms from a symmetry equivalent. Presumably a typos of some sort and/or partial occupancies in a CIF file.
On Mon, Apr 13, 2015 at 11:23 AM, Daniel Menendez <dan...@fluor.quimica.uniovi.es> wrote: > Hi, > > The SCF calculation stops at the mixing stage (mixer) after the first > iteration. > I tried to execute each program step by step > > lapw0 lapw0.def > lapw1 lapw1.def > lapw2 lapw2.def > lcore lcore.def > x dstart -lcore > mixer mixer.def > > and I get: > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > I changed the mixing factor in .msec, and it still fails the same way. > > The SRC_mixer/compile.msg has no errors. > > Input files are attached. > > > Thanks, > > Daniel > > > ------------------------------------- > Details > ------------------------------------ > I am running wien2k version 14.2 on a machine of type cluster with Fedora 20 > operating system, ifort (IFORT) 14.0.1 20131008 fortran compiler, and > default math libraries. > The purpose of my calculations is to get a good density to perform QTAIM. > > I am using w2web with the default values and 80 k-points in full BZ. > ----------------------------------------------------------------------------------------------------------------- -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ 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