Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

2020-03-28 Thread Gavin Abo
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

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

2020-03-28 Thread Wasim Raja Mondal
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,

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

2020-03-28 Thread Gavin Abo
In line 1 of case.cf2 below that you copied from $WIENROOT/SRC_templates/case.cf_d_eg_t2g case.cf2, first value (0.) goes in the "Real part of unitary matrix" and second value (0.) goes in the "Imaginary part of unitary matrix", then real and imaginary values keep repeating throughout the