Thank you for your response but I mentioned that I don't have any
experimental results to compare with. Do you mean I must also do my
calculations within LDA and compare the results with our previous results?
On Mon, Nov 4, 2019, 19:23 mitra narimani wrote:
> Hello wien users
> I have a
A few references that may or may not be helpful with that.
/RKmax stands for the product of the smallest atomic sphere radius RMT
times the largest K-vector Kmax (of the plane wave expansion of the wave
function). It thus determines the size of the basis set (number of PWs)
... /[1]
Dear Experts,
I am calculating on magnetic properties such as MAE of Sm-Fe system with
version Wien2k - 19.1 I think my SOC calculations are correct that before
adding U value. Because adding U=1eV, MAE value decreased between 14meV to
-13meV and U value increases MAE value linearly
Dear Oleg,
I cannot reproduce this.
Using RMTs of 2.5 /2.38 (this is what setrmt gives without any
reduction) I get basically the same band structure as yours with reduction.
Maybe you did not execute setrmt at all and have RMT=2.0 ?? Then the SO
effect would only be taken partly into
Leakage was a confusing term as it can be confused with core leakage out of
the RMT, which is not what I meant. What I meant is leakage of the valence
states from, in your case, As into the RMT of Ta. For certain with +U/-eece
one has to pay attention to this, I am not sure about with SOC.
N.B.
Hello Oleg
Did you use W2Web to reduce the RMT they should be 2.5000 and 2.3800 (Ta, As)
without reduction
and the nearest neighbor distance should then be 4.91549 which is 0.03549
larger than the sum of the RMTs thus they are not touching spheres.
I can't use your k-path for the bands as I
Dear wien expert,
I am calculating chemical shift of black phosphorus for the reference of 31P CS.
I do a K-point sampling test for the CS, the result have not convergence
tendency (very big differences ), look like that something goes wrong.
I check the scf calculation results and find the
Remember, SOC is only within the RMTs, see
http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf
N.B., if the RMTs are too large you may also have leakage. For instance,
with NiO (for instance) if too large an RMT is used for the Ni the O 2p
states can leak into the Ni RMT which
Dear Wien2k expert,
I have calculate NMR chemical shift of several insulators. I test the shield
tensor with RMT, I find the tensor vary with RMT obviously, more than vary with
K-points sampling and node numbers.
In my understanding, the basis set is controlled by RKmax rather than RMT. So I
Dear Wien2k Community,
I compute the band structure of TaAs. The steps are set in the tutorial
file "TaAs topological.pdf" available via the download link below. In
the tutorial, I recommended a 3% RMT reduction even though the
structural relaxation is not intended. With this settings, it is
Dear Wien2k users,
I am a beginner for WIEN2k or any kind of DFT calculations. I am trying to
follow the formalism by Pavel Novak to calculate the *crystal field
parameters* of a rare earth oxide insulator. I am stuck in the first step
i.e *open core treatment*. I follow all the steps mentioned
Have you tried the WIEN2k 19.1 joint.patch:
https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
On 11/5/2019 5:50 AM, Suresh R wrote:
Dear sir/ Madam
- I am running Wien version 19.1 on
machine type Intel(R) Xeon(R) Silver 4110 CPU @ 2.10GHz with
Dear sir/ Madam
- I am running Wien version 19.1 on
machine type Intel(R) Xeon(R) Silver 4110 CPU @ 2.10GHz with Operating
system Linux, Fortran compiler ifort intel version19.5.281 and fftw version
3.3.8.
- The purpose of my
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