Thanks for pointing me in the right direction. It was a typo. Now it is working.
2015-04-14 15:54 GMT+02:00 Daniel Menendez <danielma...@gmail.com>: > Thanks for pointing me in the right direction. It was a typo. Now it is > working. > > > > 2015-04-13 18:31 GMT+02:00 Laurence Marks <l-ma...@northwestern.edu>: > >> 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 >> >> >
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