I see. Thanks for sharing. Many people complain about difficulties with MLWF,
but the wannier90 community also tries to address issues to make wannierization
easier. Maybe those lectures/tutorials will help (see
https://indico.ictp.it/event/9789/other-view?view=ictptimetable )
"Selected columns
Hi,
Thanks for your reply. I am facing some problems in building an effective
model using the MLWF function as my band structure is not that clean and it
has several band crossings near Fermi level. That is why I am avoiding this
path and am thinking of calculating in a different way. I can get
No, there is no way to reduce the SO effect by an input parameter.
Of course you can modify SRC_lapwso and recompile.
The speed of light is defined in modules.F, where it is set as a parameter.
modules.F: REAL*8,PARAMETER :: CLIGHT=137.0359895D0
You can change it there and recompile.
Dear Samir,
It is not possible to get AHC in WIEN2k without wannier90, as far as I know. My
understanding is that one needs to get the Berry curvature Omega(k) (we only
have the Berry phase). Also, we need a very fine k mesh (something like
200x200x200 for iron) to resolve fast-changing
Sir,
I am Vivek Pandey, a Ph.D. student. I am running wien version
WIEN2k_21.1 on a HPC cluster with operating system CentOS Linux 7 (Core).
The Fortran compiler being used is GNU Fortran (GCC) 4.8.5 20150623 (Red
Hat 4.8.5-44).
I want to study the effect of the strength of spin-orbit
Thank you so much Prof. Tran, I got it.
With regards,
On Tue, Jun 21, 2022, 18:41 wrote:
> Yes, this should be the most simple procedure to follow: first optimize
> the geometry with PBE and then use HSE06 with TEMP.
>
> Besides, with PBE you can check what is the influence of using TETRA or
>
Yes, this should be the most simple procedure to follow: first optimize
the geometry with PBE and then use HSE06 with TEMP.
Besides, with PBE you can check what is the influence of using TETRA or
TEMP on the final property that you want to calculate.
On 21.06.2022 14:39, shamik chakrabarti
Dear Dr. Bhamu & Prof. Tran
I am getting convergence as long as I am using spin
polarization with TETRA is case.in2c. However, with the optimized structure
(as obtained using SP & TETRA) when I apply HSE06 I am not getting
convergence & I need to shift to TEMP. Whether
For a metal the total energies obtained with TETRA and TEMP will be
different.
If there is no way to achieve convergence with TETRA, then all
calculations should be done with TEMP.
On 21.06.2022 14:11, shamik chakrabarti wrote:
Dear Wien2k users,
We know the total
Dear Wien2k users,
We know the total energy/unit cell will be different
for two cases with TETRA or TEMP. However, a converged structure obtained
using TETRA will be same as obtained with TEMP or different?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
In this work it is a calculation without spin-orbit coupling and thus
only the z component can be calculated. There is NO direction of the
external field, except that it is implicitly assumed to be along z.. As
far as I understand, this works for polycrystalline samples.
If you do
Dear Wien2k users,
Is it possible to compute Anomalous Hall Conductivity (AHC) value in Wien2k
self-consistently without first building an effective model using the
maximally localised generalised Wannier function (MLWF)?
Best regards,
SAMIR ROM
Senior Research Fellow (SRF)
Department of
Dear wien2k users, In Laskowski, R., Khoo, K., Haarmann, F., and Blaha, P.
(2017),the spin dipolar term of hyperfine field only has z component.According
to this,I have some questions about the calculations of spin dipolar term in
knight shift:1.In that paper,what is the coordinates for Ga
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