The 4D is option 7 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html
,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html
]:
[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
I think that only worked correctly when the gamma angle
Thank you Prof. Gavin.
On Sun, Aug 23, 2020 at 10:33 PM Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:
> Hello everyone!
> Greetings of the day!
> Please suggest any package by which I can calculate lattice thermal
> conductivity using WIEN2k.
>
> best regards
>
As far as I currently know, no one has implemented a lattice thermal
conductivity calculation for WIEN2k and made software for it available
in the public domain yet.
Though, it has been done with other DFT software such as VASP [1] and
Quantum Espresso (QE) [2,3] by interfacing it with
Dear Prof. Gavin,
If I change a to b, b to c & c to a to make alpha to
beta, beta to gamma & gamma to alpha the produced structure shows
unphysical RMTs for all the atoms.: 1 for Nb & 0.51 for Se. What to do?
with regards,
On Mon, 24 Aug 2020 at 16:07, Gavin Abo wrote:
You have to also change the positions, and symmetry of course!
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Mon, Aug 24, 2020, 07:29 shamik chakrabarti
wrote:
>
Does anyone know if berrypi /w2w require a 3D k-mesh, e.g. what will happen
with a surface calculation where along the long direction there is only one
k-point?
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
I'd guess that for an insulator this is not a problem.
It would be problematic for metals, but berrypi is not for metals anyway.
Am 24.08.2020 um 19:52 schrieb Laurence Marks:
Does anyone know if berrypi /w2w require a 3D k-mesh, e.g. what will
happen with a surface calculation where along the
With non-spinpolarized spin-orbit coupling you have always at least
2-fold degenerate states. Only the sum of the partial charges of both
degenerate states is a relevant quantity, but the partial charges of one
of the 2 eigenvalues have no particular meaning.
Since we usually calculate the
Dear Prof. Laurence Marks Sir,
I have changed the atomic
coordinates & reduced the symmetry to 1_P with the help of the Bilbao
crystallographic server. The calculation is still running & 3 structures
are already generated without showing any error.
I have a converged non-spin-polarized calculation using HF and SO. I calculated
the QTL file using "x lapw2 -qtl -hf -so -p". I then calculate the DOS using "x
tetra -hf -so -p".
However, this results in the interstitial DOS* being larger than the total DOS,
which shouldn't be happening
Technically, it should work even with 1x1x1 mesh. The loop is closed in k space
through periodic boundary conditions. For a surface, x1 mesh in the
perpendicular direction should be sufficient.
Oleg
From: Wien on behalf of Peter Blaha
Sent: Monday,
P.S.: I tested spontaneous polarization in BaTiO3. With 1x1x1 k mesh we have Ps
= 0.297 C/m2 vs the "good" result from 6x6x6 mesh of 0.305 C/m2. The difference
is not that huge.
Oleg
From: Wien on behalf of Rubel, Oleg
Sent: Monday, August 24, 2020
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