Hello, I assume that you are still waiting for a response. See below:
> But now when "x opticc -so -orb -up " it keep crashing. I do not have > case.vectorsoup file really. How I create it.? > Your command "x opticc -so -orb -up" looks wrong. You have an extra c with optic and -orb is not valid with optic. It should be instead: x optic -so -up [Possible switches with optic are: -c -up/-dn -so -p -hf ] > > ERROR: > > 'OPTIC' - can't open unit: 10 > > 'OPTIC' - filename: /scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup > > 'OPTIC' - status: OLD form: UNFORMATTED > > > I have case.inop in the folder. It is copied below. My system is > orthorhombic, so I believe I have to get xx,yy,zz only. > > 99999 1 number of k-points, first k-point > -5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX > 3 number of choices (columns in *outmat): 2: hex or tetrag. > case > 1 Re xx > 2 *Re yy* > 3 Re zz > OFF ON/OFF writes MME to unit 4 > In your case.inop file, you forgot to mention Re yy. > > > I have other two questions too. Sorry for too many questions. But I really > need to get confirm these. > > 1. In my case I have all spin/Hubbard-U/SO. So do I need to add "-so > -orb" with kgen, lapw1 -up/dn and lapw2 -up/dn ? > You can not add -so with lapw1. The possible switche with lapw1 and lapw2 are: x lapw1 -c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band -nmat_only -nmr x lapw2 x -c -up/-dn -p -so -orb -qtl -alm -almd -qdmft -fermi -efg -hf -redklist -band You can check by typing on terminal "x -h AAAA" where AAAA is name of the programe. > 02. When compare userguide(PG177) with interface, in w2web there is an > additional step to add both spins before "kram". So if it needs how do I do > that when I run the commands through terminal? > > Simply run the command on terminal: addjoint-updn_lapw > Thank you for your guidance. > Chami > > Regards Bhamu > > > _______________________________________________ > 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 > >
_______________________________________________ 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
