Dear Peter Thank you for your reply. According to your confidence, I decided to do my calculations again. Thanks very much.
On Mon, Dec 9, 2013 at 4:51 PM, Peter Blaha <[email protected]>wrote: > Make any magnetic calculation with a finite spin moment and spin-orbit in > any DFT approximation. > > It will give you a non-zero orbital moment. > > Maybe you have made an error in some input file. > > > > On 12/09/2013 01:26 PM, Majid Yazdani wrote: > >> Dear Peter >> >>> You should probably repeat this. >>> >> what's your purpose? >> I must repeat which calculations? scf or lapwdm? >> >> > I can hardly believe that changing alpha to 0.1 makes the orbital >> moment exactly zero. Even plain GGA should give you some moment >> why do you have this believe? >> base on my results? or other things? >> thanks >> >> >> >> On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha >> <[email protected] <mailto:[email protected]>> >> wrote: >> >> You should probably repeat this. >> >> I can hardly believe that changing alpha to 0.1 makes the orbital >> moment exactly zero. Even plain GGA should give you some moment (at >> least as some spin-moment is still present).... >> >> >> >> Dear Peter >> thanks for your reply >> > Maybe you forgot to add -so for the second calculation ? >> no I didn't forget -so. >> I check the log file. this file shows that there is -so switch in >> SCF calculations (I putted a section of this file in my first email). >> I run the lapwdm program similar to log that is: >> x lapwdm -up -p -so -c >> program is done with any error.(i check it again) >> but when I check the case.scfdmup see that orb contribution is zero >> [yazdani@cm6 case]$ cat case.scfdmup >> Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000 >> Calculation of <X>, X=c*Xr(r)*Xls(l,s) >> Xr(r) = I >> Xls(l,s) = L(dzeta) >> c= 1.00000 >> atom L up dn total >> :XOP001 3 0.00000 0.00000 0.00000 0.00000 >> :XOP002 3 0.00000 0.00000 0.00000 0.00000 >> [yazdani@cm6case]$ >> while when I grep the ORB001 in the scf file see that orbital >> magnetic moment isn't zero. >> I also follow similar process for the alpha=0.2 and see non zero orb >> contribution in the case.scfdmup. >> As I said in the second email I run this program for the Ni as >> sample and drive non zero orb contribution. >> I see this problem for my case with B3Pw91 with alpha=0.1 functional. >> >> >> >> >> -- >> >> 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] >> <mailto:[email protected]> WWW: >> http://info.tuwien.ac.at/__theochem/ >> <http://info.tuwien.ac.at/theochem/> >> ------------------------------__---------------------------- >> --__-------------- >> >> >> _________________________________________________ >> Wien mailing list >> [email protected].__at >> <mailto:[email protected]> >> 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/[email protected]._ >> _at/index.html >> <http://www.mail-archive.com/[email protected]. >> at/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 >
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