Dear Prof. P. Balha, Thank you very much for your help. I examined the mixer.error file. mixer.error files are described as follows.
'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.0000000 0.0000000 0.0000000 'ROTDEF' - atomposition of index 0.0000000 0.2500000 0.2500000 I read users manual but I do not understand in which part ROTDEF is appeared . Please tell me. Sincerely yours, Masaichiro Mizumaki On 2011/05/18, at 23:18, Peter Blaha wrote: > Sorry, but nobody can help you with this kind of information. > > The error is probably in mixer, not in lapw2 as written below. > > ls -als *.error > examine the content of a non-zero error file. > > Am 18.05.2011 16:09, schrieb ?? ???: >> Dear Prof. P. Balha and WIEN2k users, >> >> Please tell me how to resolve this problem >> I calculate the band structure of Laves phase compound CeFe2. (Space Group >> #277) >> In lapw2 sequence, error occurred and program is stopped. >> And then, error messages were described as follows; >> >> Calculating CeFe2 in /home/mizumaki/WIEN2Kdata/CeFe2 >> on mizuMCD with PID 791 >> using WIEN2k_11.1 (Release 5/4/2011) in /home/mizumaki/Wien2k11 >> >> >> start (Wed May 18 11:40:52 JST 2011) with lapw0 (40/99 to go) >> >> >> cycle 1 (Wed May 18 11:40:52 JST 2011) (40/99 to go) >> >>> lapw0 (11:40:52) 5.965u 0.062s 0:06.12 98.3% 0+0k 0+0io 0pf+0w >>> lapw1 -up (11:40:59) 4.947u 0.640s 0:05.67 98.4% 0+0k 0+0io >>> 0pf+0w >> >>> lapw1 -dn (11:41:04) 5.121u 0.698s 0:05.96 97.4% 0+0k 0+0io >>> 0pf+0w >>> lapw2 -up (11:41:10) 4.304u 0.506s 0:04.85 98.9% 0+0k 0+0io >>> 0pf+0w >>> lapw2 -dn (11:41:15) 3.666u 0.469s 0:04.16 99.0% 0+0k 0+0io >>> 0pf+0w >> >>> lcore -up (11:41:19) 0.009u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w >>> lcore -dn (11:41:19) 0.010u 0.002s 0:00.01 100.0% 0+0k 0+0io 0pf+0w >>> mixer (11:41:19) 0.015u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w >> >> >>> stop error >> >> >> Please help me. >> >> Sincerely yours, >> >> Masaiciro Mizumaki >> >> >> ------------------------------------------------------------ >> ?679-5198????????????1-1-1 >> ???????????????? >> ?????????????????? >> ????? >> Tel: 0791-58-0802-3870 >> Fax: 0791-58-0830 >> E-mail: mizumaki at spring8.or.jp <mailto:mizumaki at spring8.or.jp> >> -------------------------------------------------------------- >> >> >> >> _______________________________________________ >> 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: +43-1-58801-15671 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 ------------------------------------------------------------ ?679-5198????????????1-1-1 ???????????????? ?????????????????? ????? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp -------------------------------------------------------------- -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 2069 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110519/df362ed9/attachment.p7s>