-
I am applying DMFT to bulk Ca2N through QE. There are three atoms/cell with 25 electrons/cell. The Ca2N s-states form the only band within 0.5eV of the Fermi level and this band is half filled.
A t…
-
Hello everyone,
I am trying to calculate $\left$ where $\phi_i$ and $\phi_j$ are wannier orbitals. So I need to do a linear transformation wrt to the atomic obritals (or molecular orbitals, but th…
-
I encountered a strange situation is that my system with DFT + U calculation of the atomic magnetic moment is 3.7uB, but with the TB2J calculation of the magnetic moment of the results of the file is …
-
As I also mentioned in the email to @JeromeCCP9, even though [#370](https://github.com/wannier-developers/wannier90/pull/370) was merged, `wannier_plot` is not parallelized in the latest develop bran…
-
Tried running wannier tools using hr_dat generated by VASP, But getting an error
NBANDS in VASP is 50 Total no. of wannier center is also 50 still getting an error
We found wannier_centers card
…
-
Hi all,
I was trying to read the result of a SCF calculation (with QE 7.2) with the Hubbard U applied to the Wannier orbitals obtained with the PoorManWannier (pmw.x) utility.
When calling the…
-
Dear developers
is there any simple wiki webpage or tutorial to use HopTB? from band structure, to import Wannier/openMx
wave-functions and do on?
best
Claudio Attaccalite
-
In calculating r matrix rmn(R)=, the Eq. (31) of Ref. [1] is used for diagonal part, and the Eqs. (C14)-(C16) of Ref. [1] is used for others. The previous equation gives more accurate results in the s…
-
Dear developers,
Thank you for the nice WannierBerri code. Though I am new to the Wannierberri, until now, it has been beneficial to my research.
Recently, I have been working on a super large …
-
Dear developers,
I started using the Wannier Berri code to compute AHC for one system, and the results were different when using the Wannier90 and Wberri codes. I am not sure but I think the issue is…