> I doubt, that TiC is a meaningful case for -eece !!! Yes. I just wanted to confirm the origin of problem with a simple case.
> Checkout case.clmvalupeece (and dn) files. Do they look ok ? > (No ****. NaN, only zeros, ...) There are no ***** or NaN in case.slmval(up/dn)eece files. All the values for Atom1 are seems normal... On 2013/09/05, at 15:57, Peter Blaha <[email protected]> wrote: > 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 ------------------------------- 西村 真一 東京大学 工学系研究科 化学システム工学専攻 山田研究室 主任研究員 〒113-8656 東京都文京区本郷7-3-1 工学部5号館604 山田研究室 e-mail: [email protected] 電話: 03-5841-7316 FAX: 03-5841-7316 _______________________________________________ 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
