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 I recall, the steps to install phonopy are at:
https://phonopy.github.io/phonopy/install.html
The steps to run a phonopy WIEN2k calculation are at:
https://phonopy.github.io/phonopy/wien2k.html#wien2k-interface
There are steps for older versions of phonopy in the mailing list
archive that
Thank you very much for your report and fix.
I'll include it in the next wien2k version.
Bet regards
Peter Blaha
Am 03.04.2020 um 11:04 schrieb Jindrich Kolorenc:
Dear developers,
I observed (silent) crashes of wien2wannier for a large system
(a supercell with an adatom on a surface). Looks
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