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
