Hi, I complied WIEN2k10.1 in (new) Redhat EL6 with ifor 12.0 + mkl 10.3 without any error or warring.
But in TiC case, lstart return this Commandline: *x lstart -up * Program input is: *"13 -6.0 "* SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 00000000004A9608 Unknown Unknown Unknown Stack trace terminated abnormally. 0.000u 0.002s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command /opt/WIEN2k/lstart uplstart.def failed What is wrong? On Fri, Nov 19, 2010 at 5:24 PM, C?sar de la Fuente <cesar at unizar.es> wrote: > It works. Thanks you.! > > -----Mensaje original----- > De: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha > Enviado el: viernes, 19 de noviembre de 2010 14:46 > Para: A Mailing list for WIEN2k users > Asunto: Re: [Wien] wien2k flags for ifor 12.0 + mkl 10.3 ? > > > But, how you could fix the compilation error #5012 Cannot open include > file > > 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2? > > You have to setup your environment properly by sourcing two setup files for > compiler > and mkl. > I guess, siteconfig even recommends this to you, otherwise search the old > mailinglist. > > > > I've also found an additional compilation error probably because some > kind > > of incompatibility between wien2k-10.1 and the new intel software: > > > > /opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c > > W2kutils.c(131): warning #167: argument of type "void (*)()" is > incompatible > > with parameter of type "__sighandler_t" > > signal ( SIGINT, w2ksignal_int ); /* Interrupt */ > > Also this was discussed in the mailing list before, but probably is only a > warning. > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > 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 > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- *Hamid Abbaszadeh* website: www.respinar.com email: info at respinar.com <http://www.respinar.com>mobile: *+98(914)4132419* -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101202/69495885/attachment.htm>