SrMnO3-VASP Example - How to proceed after VASP run

[Eesha Andharia]

HI HeXu,

   We compiled VASP version 5.4 with wannier90v2.0 and ran a VASP calculation using the input provided in the above example.

It wrote the following wannier90 output files (wannier90.wout attached with this email) - wannier90.up.mmn, wannier90.dn.mmn, wannier90.up.eig, wannier90.dn.eig, wannier90.up.amn and wannier90.dn.amn

I am also new to Wannier90 and wanted to know if the calculation has completed? If so, what should my next step be? If I have to run wannier90.x what input files do I need?

Thank you in advance.

Best,

Eesha

[Xu He]

Hi Eesha,

The Hamiltonian file (a file ends with "_hr.dat ") and the Wannier center files are  needed by TB2J. They can be generated by running wannier90.x, with the write_hr and write_xyz options in the wannier input file. 

You can find the tutorial on https://tb2j.readthedocs.io/en/latest/src/wannier.html  . It is with Abinit but the procedure should be very similar with VASP. 

There are also some examples using VASP here: https://github.com/mailhexu/TB2J_examples/tree/master/Wannier/SrMnO3_VASP_Wannier

Best,

HeXu

[Eesha Andharia]

Hi HeXu,

   Thank you for the help. I am trying to produce those files using wannier90.x. I had one more question:

How to produce the projections as well as K-points for the wannier90.up.win files? Is it in any output from Vasp step to prepare this input?

All the wannier90 examples are using QE and there is little to no information.

Your help will be much appreciated.

Best,

Eesha

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[Xu He]

Hi, 

The wannier90.in file is for Wannier90 and there is no difference between different DFT codes.  It is fine to follow the QE-Wannier tutorial  to learn the input. 

The projectors are user input. The format is the same as in quantum-espresso Wannier input. You can find it in the Wannier90 manual.  For SrMnO3, if you need O p orbitals and Mn d orbitals, use:

begin projections
O: p
Mn: d                                                                                                                                                                        
end projections

The k-points:

IN the wannier90.win file, which is read by VASP-Wannier90, if you don't specify the mp_grid and the kpoints, they will be automatically added to your wannier90.win file during the VASP run.  

The unit_cell_cart and the atoms_cart are also be added. 

Best wishes,

HeXu