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
case.cf2" looks fine.
Regarding the error, I believe with qsplit = 6, that might only work if
nL = 1.
Have you tried nL2 = 1 with just l=2 for the d orbital to have the
case.inq below:
-9. 3. Emin Emax
2 number of selected atoms
1 -2 0 0 iatom1 qsplit1 symmetrize loro
2 0 1 nL1 p d
2 6 0 0 iatom2 qsplit2 symmetrize loro
1 2 nL2 d
[1]
https://www.mail-archive.com/[email protected]/msg19798.html
On 3/27/2020 6:11 PM, Wasim Raja Mondal wrote:
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
eq\pi2 = -\sqrt(2/3) dx2-y2 -1/sqrt(3) dyz
I want to use this unitary transformation. For that My case.inq file
is given below:
-9. 3. Emin Emax
2 number of selected atoms
1 -2 0 0 iatom1 qsplit1 symmetrize loro
2 0 1 nL1 p d
2 6 0 0 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f
In the above file, iatom1 is oxygen and iatom2 is vanadium.
From wien2kroot, I have copied case.cf_eg_t2g and renamed it as case.cf2.
Next, when I run x qtl, I am getting this error:
forrtl: severe (59): list-directed I/O syntax error, unit -5, file
Internal List-Directed Read
Image PC Routine Line
Source
qtl 000000000043A2BB Unknown Unknown
Unknown
qtl 00000000004577E1 Unknown Unknown
Unknown
qtl 000000000041D392 readc_ 44
readc.f
qtl 000000000041969A MAIN__ 330
qtlmain.f
qtl 00000000004046E2 Unknown Unknown
Unknown
libc-2.17.so <http://libc-2.17.so> 00002B7E158E2505
__libc_start_main Unknown Unknown
qtl 00000000004045E9 Unknown Unknown
Unknown
0.011u 0.013s 0:00.02 100.0%0+0k 0+32io 0pf+0w
error: command /usr/local/wien2k-19.1/qtl qtl.def failed
Should I have to edit new2.cif file according to my unitary matrix as
I described above my a1g,eg\pi,eg\sigma? I am using wien2k 19.1
Thanking you
Wasim
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