Dear Prof. Blaha, It works. Thank you for your great help.
Meanwhile, the problem about Fermi energy is still. After SCF finished, I ran bandstructure in Tasks. I uesed the fermi energy from the last cycle in SCF calculation, which is exactly same as the value pointed in "edit case.insp" window - I didn't run "x irrep -p" or "x lapw2 -band -qtl -c -p". The bandstructrue I calculated is in same figure as that of usersguide but in higher Fermi energy. Why it happened? Best regards, Yours Donghui Guo 2008-10-01 ======= At 2008-09-30, 22:02:22 you wrote: ======= >Somehow you managed to convince w2web that you have a "complex" case, >i.e. that there is no inversion symmetry present, >and thus it executes x dstart -c instead of x dstart > >Remove case.in2c >"change info" and remove the mark for "complex calculation" > >Donghui Guo schrieb: >> Dear all, >> >> I encountered a problem duiring initialization. I made TiC structure totally >> same as uersguide and followed it to initialize. In very few chance, it can >> initialize successfully. For most cases, "x dstart" shows >> DSTART Error >> 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w >> >> In dstart.error file, it showed as follow: >> 'DSTART' - can't open unit:15 >> 'DSTART' - filename:TiC0918.in2c >> 'DSTART' - status:old form:formatted >> >> On the other hand, I ran "x dstart" command in same folder by "Gnome >> Terminal" and it showed: >> DSTART ENDS >> 3.540u 0.012s 0:03.54 100.2% 0+0k 0+0io 0pf+0w >> So, I skiped the "x dstart" in w2web and run SCF. Unexpectedly, SCF finished >> with "stop due to .stop file" and didn't show any error. But the file *.in2c >> is blank. >> >> Please give me some suggestion. Thanks. >> >> Best regards, >> Yours, >> Donghui Guo >> 2008-09-30 >> >> >> ************************************************ >> Donghui Guo >> Catalysis Research Center (CRC) >> Hokkaido University >> 21-10 Kita, Sapporo 001-0021 >> Japan >> dhguo at cat.hokudai.ac.jp >> TEL: +81-11-706 9114 (office) >> ****************************************************** >> >> _______________________________________________ >> 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 = = = = = = = = = = = = = = = = = = = = ************************************************ Donghui Guo Catalysis Research Center (CRC) Hokkaido University 21-10 Kita, Sapporo 001-0021 Japan dhguo at cat.hokudai.ac.jp TEL: +81-11-706 9114 (office) ******************************************************