Below, here is my case.inq file
-9.0 3.0 Emin Emax
10 number of atoms
1 4 0 2 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
0.1 0.2 0.3
0.20 -0.3 0.4
2 4 0 2 iatom,qsplit,symmetrize,locrot
3 0 1 2
Gavin,
Thank you for your reply. Now, I understand the group table. I am
getting a1g, eg\pi and \eg \sigma as reported in literature for example in
Fig5 of the paper I provided in the link. But, in my DOS a1g, eg\pi and
eg\sigma are still mixed up.
For that, I tried in case.inq file
Ok, I think I understand now, in FIG. 1 of [1] the eg\sigma appears to
be the high energy band while eg\pi the low energy band in the energy
diagram.
In FIG. 5 of the reference [2] that you provided, I see eg\sigma peaks
at high energy (i.e., at about 2 to 4 eV) while the eg\pi is at low
If I run the example from user guide as given in appendix for routine Tio2,
wien2k is automatically deciding rotation matrix. But V2O3 corundum
structure (High temperature), It is not doing. But V2O3 corundum high
temperature paramagnetic phase has rotational distortion. So, wien2k should
give
Dear Gavin,
I am trying to reproduce simple LDA DOS as reported in
Fig 5 of this paper.
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116
I am really struggling. If you can do, please let me know.
Thanking you in advance
Wasim
On Sat, Apr 4, 2020 at 10:58 PM
According to [1], corundum has point group D3d in Schoenflies notation.
Character Tables at [2,3] have for D3d:
A1g with x2 + y2, z2 in quadratic notation
Eg with (x2 − y2, xy), (xz, yz) in quadratic notation
Prof. Blaha at [4] mentioned that with ISPLIT=4, the header of case.qtl
is expected
Dear Expert,
Here if anybody have experience with electronic
structure calculation of V2O3 corundum structure, please let me know.
Thanks
wasim
On Sat, Apr 4, 2020 at 5:13 PM Wasim Raja Mondal
wrote:
> Dear expert,
> Can you anyone suggest what
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 wrote:
> I would suggest doing the "cp
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