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Greetings,
some example report the localization of molecular orbitals in periodic solids at the gamma point
https://github.com/pyscf/pyscf/blob/master/examples/pbc/34-pm_localization.py
https://g…
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Dear Developers,
Thanks for making the code available for users.
May I ask if it is possible to obtain real-space eigenfunctions from wannier90 output using TB models?
Thanks in advance!
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Hello everyone,
I am simulating polyyne (a 1D carbon chain with alternating single and triple bonds). I want to simulate 1D but I noticed that 1D simulations are not yet implemented for DFT. In or…
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Dear developers,
I'd like to ask you to add some important features which currently cannot be employed during k-points calculations:
* [ ] OT
* [ ] LS_SCF
* [ ] SCCS
* [ ] DFT+U
* [ ] PDOS
Th…
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Thanks first!
Dears,
i met a problem when test a case for Berry curvature using sea and surface two methods.
it is a 2D system, so i set the grid in a 2D way.
can anyone help me with this to…
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Dear Dr. Stepan Tsirkin:
I was trying to calculate the SHC of Fe element, just as the title noted, I got the very strange result when I use the ryoo and Qiao method respectively. what would be the po…
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The structure is strained cubic GaP.
```
num_wann = 9
num_bands = 9
guiding_centres = .true.
num_iter = 200
conv_window = 5
conv_tol = 1.0d-10
begin atoms_frac
Ga 0.00 0.00 0.00…
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Hi Dr. Wu,
I used rhombohedral primitive unit cell for calculating Bi2Se3.
The Wannier bands fit well with DFT by Wien2K and the spread is only 68 A^2.
However, the surface state looks weird. I…
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Dear Users:
The output of bandstructure is not consistent to ARPES .wt.in file is given below,both files are generated from wannier Tool.
&TB_FILE
Hrfile = 'wannier90_hr.dat'
Package = 'VASP' …
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An AxisError is raised when trying to initialize Grid using the length parameter for a system initialized with System_tb(). The exception is not raised if mp_grid is not defined.
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