Dear expert, Can you anyone suggest what rotation matrix for V2O3 corundum structure with qsplit=4 should I take to decoupling the d orbital, a1g,eg\pi, eg\sigam?
Thanks Wasim On Sat, Mar 28, 2020 at 1:37 PM Gavin Abo <gs...@crimson.ua.edu> wrote: > I would suggest doing the "cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g > case.cf2" again as maybe the pr and ^@ characters got added to the file > when you edited the case.cf2. On the other hand, if you accidentally > edited case.cf_d_eg_t2g, you would need to extract the original again from > WIEN2k_19.1.tar. > > I ran a quick test and looks like you should be able to change the labels > in case.qtltext by changing the first line in case.cf* as shown below: > username@computername:~/wiendata/TiC$ cat TiC.inq > -9.0 3.0 Emin Emax > 2 number of atoms > 1 6 0 0 iatom,qsplit,symmetrize,locrot > 1 2 nL, l-values > 2 -2 0 0 iatom,qsplit,symmetrize,locrot > 1 0 nL, l-values > username@computername:~/wiendata/TiC$ cp > $WIENROOT/SRC_templates/template.cf_d_eg_t2g TiC.cf1 > username@computername:~/wiendata/TiC$ head -1 TiC.cf1 > # eg t2g > username@computername:~/wiendata/TiC$ x qtl > STOP QTL END > 0.2u 0.0s 0:00.32 100.0% 0+0k 0+648io 0pf+0w > username@computername:~/wiendata/TiC$ cat TiC.qtltext > Ordering of DOS in QTL file for: > TiC > > atom 1 ordering of projected DOS > d,eg,t2g user's > splitting > > > atom 2 ordering of projected DOS > s, > > > Data for interstital DOS correspond to atom index 3 > username@computername:~/wiendata/TiC$ gedit TiC.cf1 > username@computername:~/wiendata/TiC$ head -1 TiC.cf1 > # mylabel t2g > username@computername:~/wiendata/TiC$ x qtl > STOP QTL END > 0.2u 0.0s 0:00.32 96.8% 0+0k 0+648io 0pf+0w > username@computername:~/wiendata/TiC$ cat TiC.qtltext > Ordering of DOS in QTL file for: > TiC > > atom 1 ordering of projected DOS > d,mylabel,t2g user's > splitting > > > atom 2 ordering of projected DOS > s, > > > Data for interstital DOS correspond to atom index 3 > > On 3/28/2020 12:50 AM, Wasim Raja Mondal wrote: > > This is the output of my case.qtltext which is wrong with the *. > > > > Ordering of DOS in QTL file for: blebleble > > > > atom 1 ordering of projected DOS > > s, > > p,px,py,pz, real basis > > > atom 2 ordering of projected DOS > > d,pr,pr, pr,pr, user's splitting > > pr,pr, > ^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@ > > d,pr,pr, pr,pr, user's splitting > > > Data for interstital DOS correspond to atom index 3 > > _______________________________________________ > 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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