Thank you very very much!!!!!!!!!!!!!!!!! It really helps a lot!!! 2014-11-20 16:14 GMT+08:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>:
> I don't know why you get > > Error in Parallel LAPWSO > when doing a SEQUENTIAL run ? > > Look into your scf-run (case.dayfile or :log file). You will se that you > were running lapw2 with -dn -so > > No, we do not calculate the total angular momentum, you would have to > construct this yourself from the output of lapwdm or qtl-programs. > > Even if spin is not a good quantum number (also s,p,d,.. are not good > quantum numbers anymore) you can project out this part. > > On 11/20/2014 09:07 AM, huimei liu wrote: > >> However I keep getting this error information >> "** Error in Parallel LAPWSO" when performing x lapw2 -so -dn -alm. >> But x lapw2 -so -up -alm went al fine. So I keep wondering when +SO, the >> basis wavefuction is a mixture of up and down compoent, and -up >> simulation meaning the calculation of total angular momentum J? >> >> 2014-11-20 15:58 GMT+08:00 Peter Blaha <pbl...@theochem.tuwien.ac.at >> <mailto:pbl...@theochem.tuwien.ac.at>>: >> >> Then you get the up component. >> and after >> x lapw2 -so -dn -alm >> you get the dn component. >> >> On 11/20/2014 08:14 AM, huimei liu wrote: >> >> >> It has well-defined up and dn component, the problem is how can >> I get >> the exact value of up and dn component individually after >> running run of >> x lapw2 -so -up -alm. Thank you very much! >> >> >> >> _________________________________________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.__at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac._ >> _at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/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: bl...@theochem.tuwien.ac.at >> <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/__staff/tc_group_e.php >> <http://www.imc.tuwien.ac.at/staff/tc_group_e.php> >> ------------------------------__---------------------------- >> --__-------------- >> _________________________________________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.__at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac._ >> _at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/index.html> >> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html >
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