Interface with Wannier90 |
- Date: 2022/04/06 13:46
- Name: Wiwik
<wiwikfis@gmail.com>
- Dear Openmx developers,
I want to calculate the thermoelectric properties of graphene using the wannier90 interface.
As a first step, I tried to follow the steps and calculations for Si material (The input files ’Si-Wannier90.dat’ is in the directory ‘work’). I have done the calculation:
1. Calculations in openmx 3.9,
The information is obtained in the end of output file:
Totally, 10 bands are included in calculation.
Coming to the overlap matrix calculating......
... ... Writting Mmn_zero(k,b) matrix into file.
Coming to the initial guess of WF......
... ... Writting Amn(k) matrix into file.
Disentangling the attached bands ......
Disentangling spin component 0.
****************************************************
Iteration(s) to minimize OMEGA_I ......
****************************************************
| Iter | Omega_I (Angs^2) | Delta_I (Angs^2) | ---> DISE
The input files for Wannier90,
System.Name.amn
System.Name.mmn
System.Name.eig
System.Name.win
are successfully generated.
and 4 files have been successfully obtained, namely .amn, .mmn, .eig, .win
2. Calculations in wannier90,
The calculations have been done: The calculation by wannier90.x –pp (generate .nnkp file), wannier90.x and postw90.x. The calculations yield the thermoelectric properties (seebeck coefficient vs chemical potential graph) according to the example.
I followed all the steps of Si for graphene but I have not been able to obtain the appropriate thermoelectric properties.
Have all calculations for Si been done correctly?
What is the basis for determining the Wannier.Outer.Window.Bottom, Wannier.Outer.Window.Top, Wannier.Inner.Window.Bottom, and Wannier.Inner.Window.Top settings?
Thank you very much.
Best regards,
Wiwik
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