See attached.
On 4/6/2020 9:41 PM, Wasim Raja Mondal wrote:
Gavin, Thank you for reply. I did not get the same plot. Can you
please paste here the V2O3.struct file you have used for calculation?
I think I am doing some symmetry step wrong.
thanks
V2O3
I mean I got dz2,d (x2-y2)+xy, dyz+xz, But they are not as decoupled as
yours.
On Mon, Apr 6, 2020 at 11:41 PM Wasim Raja Mondal
wrote:
> Gavin, Thank you for reply. I did not get the same plot. Can you please
> paste here the V2O3.struct file you have used for calculation?
> I think I am doing
Gavin, Thank you for reply. I did not get the same plot. Can you please
paste here the V2O3.struct file you have used for calculation?
I think I am doing some symmetry step wrong.
thanks
On Mon, Apr 6, 2020 at 11:03 PM Gavin Abo wrote:
> Using the V2O3.struct file from your previous email,
Using the V2O3.struct file from your previous email, are you saying you
got the plot of dz2 (a1g), dx2y2+dxy (eg\pi), and dxz+dyz (eg\sigma) for
the V atom doing steps similar to the quick and sloppy calculation below:
username@computername:~/wiendata/V2O3$ ls
V2O3.struct
Dear Prof Blaha,
Thank you for your reply. I have done the
calculation with the structure file as you recommended. But in my density
of states, a1g, eg1, eg2 are mixed up which is not the case as reported in
this paper. May be I have to define new x and z axis in the
As expected, your struct file is the problem. Why are you using P1
symmetry ??
In this paper they did a NON-SPINPOLARIZED calculation in LDA!!!
So when you want to reproduce their results, remove from your struct
file all the labels, i.e.
"V 1" --> "V " and so on.
Please remember, the
If I interpret Prof. Blaha's post at [1] correctly, "x lapw2 -qtl"
should automatically give what you need such that you would not have to
use "x qtl" (thus, you would not need case.inq if that is the case).
Referring to the description for line 6 in section '4.3 The “master
input“ file
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
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
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,
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
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
Wien2k will automatically calculate the symmetry related splitting of
the d-states.
Example 1: Octahedral (cubic) symmetry: WIEN2k sets ISPLIT=2 in
case.struct during initialization. This symmetry was detected by x
symmetry and you can find the proper point group of your atoms in
Using WIEN2k 19.1, I expect it will output:
Select PDOS for V from: tot (give a comma-separated list).
In which case, I think you would need to do:
Select PDOS for V from: tot (give a comma-separated list).
tot
*** For finishing type 'end' ***
Enter the index of the atom for which you want
Hi Gavin,
Glad to hear from you. I am able to remove the error. Now it
is asking as following:
(C)2008 by Morteza Jamal
# #
Configures and creates case3.int
# #
Disclaimer: I'm not an expert on qtl, but maybe the following can help.
Step 4 - What else did you put in case.inq besides 6 for QSPLIT on line 3?
1 for natom on line 2?
2 for iatom on line 3?
1 2 nL1 d on line 4 set for only d orbital?
Step 5 - case.cf_d_eg_t2g is labeled for eg. It looks
Dear Wien2k experts,
I am doing DOS calculation to reproduce
some data for V2O3 corundum trigonal structure. In this distorted structure
octahedra of oxygen atoms, d orbital should be split into single degenerate
a1g and double degenerate eg. I have calculated
Dear expert,
I am trying to project out t2g and a1g states of V d
orbitals. For that I want to use qtl program for DOS calculation. I am
chosing QSPLIT=6 for unitary transformation. For that I copied templet as
case.cf_d_eg_t2g .
Can you please suggest me how can I proceed
27 matches
Mail list logo
