Thank you Gavin for your reply. You were right. At least qsplit=6 is
working in wien2k. I am trying to understand the template is given for
case.cf_t2g_eg. What are * here. If I remove *, it is giving error but with
* it is not giving error. Below the templet I took for cf_t2g_eg:
0. 0. 0. 0.
Sorry, my previous advice [1] about the .cf* files appears to be incorrect.
It looks like the number of .cf file will be set by the "number of
selected atoms" and associated per iatom as shown in your case.inq file
below.
So your step below of "cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g
Dear Prof. Blaha,
Thank you for your reply. I understand now the
space group and also no the unitary transformation for the V2O3 which I am
giving here:
a1g = d3z2-1
eg\pi 1= \sqrt(2/3) dxy + 1/sqrt(3) dxz
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