The ineece file looks ok. I doubt, that TiC is a meaningful case for -eece !!!
Checkout case.clmvalupeece (and dn) files. Do they look ok ? (No ****. NaN, only zeros, ...) On 09/05/2013 08:49 AM, 西村 真一 wrote: > Hi Peter, > > My case.ineece file for TiC example is as follow. > -9.0 1 emin natom > 1 1 2 iatom nlorb lorb > HYBR HYBR / EECE mode > 0.25 amount of exact exchange > > Are there any problems with this file? > > On 2013/09/05, at 15:05, Peter Blaha <[email protected]> wrote: > >> Error in case.ineece ???? >> >> Am 05.09.2013 06:29, schrieb 西村 真一: >>> Dear Wien2k users, >>> >>> I met problem in -eece calcualtion. >>> The operation I did was as follow; >>> 1. init >>> 2. runsp >>> 3. save -d xxx >>> 4. edit case.ineece (copied from SRC_templates) >>> 5. runsp -eece >>> >>> After the 2nd lapw2, "x lapw0 -eece" failed. >>> The output is: >>> forrtl: severe (174): SIGSEGV, segmentation fault occurred >>> Image PC Routine Line Source >>> lapw0 00000000004804A0 MAIN__ 695 lapw0.F >>> lapw0 000000000040388C Unknown Unknown Unknown >>> libc.so.6 00002B38BDBC3C8D Unknown Unknown Unknown >>> lapw0 0000000000403789 Unknown Unknown Unknown >>> 0.036u 0.004s 0:00.04 75.0% 0+0k 0+40io 0pf+0w >>> >>> The line #695 of lapw0.F for ver.12.1 (#704 for ver.13.1) is >>> clmsp(j,lm1,jatom,1)=clmsp(j,lm1,jatom,1)*sqfp. >>> >>> This problem does not occur in WIEN2k ver.11.1a, while ver.12.1 and >>> ver.13.1 gave the same error. >>> The compiler and the linked libraries are same. (Intel Composer XE >>> 2013.5.192) >>> >>> Thanks in advance, >>> >>> Shinichi Nishimura >>> >>> _______________________________________________ >>> Wien mailing list >>> [email protected] >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/[email protected]/index.html >>> >> >> -- >> ----------------------------------------- >> Peter Blaha >> Inst. Materials Chemistry, TU Vienna >> Getreidemarkt 9, A-1060 Vienna, Austria >> Tel: +43-1-5880115671 >> Fax: +43-1-5880115698 >> email: [email protected] >> ----------------------------------------- >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: [email protected] WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
