It also may appear if you use dstart after initso Ciao Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Dienstag, 5. M?rz 2013 11:39 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] problem with dstart No, there is a previous error in the initialization in lstart. (case.rsp is created by lstart) Typically this may happen if your case.inst file is not consistent with the number of atoms in case.struct. I suggest to rm case.inst init_lapw On 03/05/2013 10:36 AM, Serena Corallini wrote: > > Dear all, > > we are interesting in some calculation for different kind of structure: > the one that give the dstart problem is for the P4mm space group with > cell built from 2 Perovskite units (2xABO3) removing the oxygen on the > common face to simulate a vacancy. Initialization is ok up to > Commandline: x dstart -c -p -c > Program input is: "" > > forrtl: severe (24): end-of-file during read, unit 81, file > /home/serena/WIEN2k12/SSGO5:5/SSGO5:5.rsp > Image PC Routine Line Source > dstart 00000000004C294D Unknown Unknown Unknown > dstart 00000000004C1455 Unknown Unknown Unknown > dstart 0000000000468419 Unknown Unknown Unknown > dstart 0000000000430CEA Unknown Unknown Unknown > dstart 00000000004304E8 Unknown Unknown Unknown > dstart 000000000044521D Unknown Unknown Unknown > dstart 000000000040F60D init_ 103 init.f > dstart 000000000040E48D MAIN__ 9 > dstart.f > dstart 00000000004035CC Unknown Unknown Unknown > libc.so.6 0000003E83C1D994 Unknown Unknown Unknown > dstart 00000000004034D9 Unknown Unknown Unknown > 0.001u 0.001s 0:00.21 0.0% 0+0k 0+0io 14pf+0w > error: command /usr/local/wien2k12/dstart dstart.def failed > > Do you have any idea how we can resolve it? > > Thank you very much > > Best regards > Serena > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien