Hi, in wien2k only z component of the spin magnetization is calculated. regards
On Monday, January 17, 2011 03:35:42 Saeed Bahramy wrote: > Dear Robert, > > I'm using WIEN2K, but I guess the procedure you mentioned below can be > done by WIENNCM. Right? > If yes, should I repeat all the calculations (including SCF one) using > WIENNCM? > > Thanks, > Saeed > > On Jan 17, 2011, at 5:04 AM, Robert Laskowski wrote: > > Hi, > > are you running wien2k or wienncm? > > > > regards > > > > On Sunday, January 16, 2011 11:46:31 Saeed Bahramy wrote: > >> Dear Robert, > >> > >> I followed your procedure, but I could not find any :NNCMMM entry in > >> output2 or scf2. Below is the summary of what I've done. Please > >> correct me If I'm doing something wrong: > >> > >> 1) I kept only the Gamma point in my klist file, so it now looks > >> > >> like: > >> 1 0 0 0 36 1.0 -7.0 > >> > >> 1.5 400 k, div: ( 9 9 4) > >> END > >> > >> 2) I then changed the case.in2c to switch on ALL instead on TETRA. > >> The > >> header of in2c now looks like: > >> TOT (TOT,FOR,QTL,EFG,FERMI) > >> > >> -12.0 48.0 0.50 0.05 EMIN, NE, ESEPERMIN, > >> > >> ESEPER0 > >> ALL 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) > >> > >> 3) Finally, I ran x lapw1 and x lapw 2. > >> > >> Am I missing something in my calculations? I appreciate your further > >> assistance. > >> > >> Thanks, > >> Saeed > >> > >> On Jan 16, 2011, at 7:16 PM, Robert Laskowski wrote: > >>> Hi, > >>> after converging scf, put only one kpoint in the klist file, the one > >>> you want > >>> to look at. Then run lapw1, and lapw2 filtering eigenvalues using > >>> emin and ALL switches, output2 or scf2 contain spin magnetization > >>> (grep for > >>> > >>> :NCMMM -- atoms, :NCMMMINT -- interstitia). Orvital component you > >>> > >>> may get > >>> from lapwdm, but only from spheres. > >>> > >>> regards > >>> > >>> Robert > >>> > >>> On Saturday, January 15, 2011 19:20:29 Saeed Bahramy wrote: > >>>> Dear WIEN2K users, > >>>> > >>>> I'm doing a non-collinear spin-orbit calculation for a heavy- > >>>> element > >>>> system with a hexagonal structure. My main interest is to calculate > >>>> the magnetization along x (Mx), y (My) and z (Mz) in momentum space > >>>> for the lowest conduction bands. Simply saying, I'd like to > >>>> calculate > >>>> Mx, My and Mz for a conduction band at a given kpoint. I was > >>>> wondering > >>>> if somebody knows the procedure for doing such a calculations. > >>>> > >>>> Sincerely, > >>>> ---------------------------------------------------- > >>>> Saeed Bahramy > >>>> Advanced Science Institute (RIKEN) > >>>> Saitama-Japan > >>>> ---------------------------------------------------- > >>>> > >>>> _______________________________________________ > >>>> Wien mailing list > >>>> Wien at zeus.theochem.tuwien.ac.at > >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >>> > >>> _______________________________________________ > >>> Wien mailing list > >>> Wien at zeus.theochem.tuwien.ac.at > >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien at zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 15675 Fax +43 1 58801 15698