From parrydeep.rp371822 at inst.ac.in  Thu Mar 24 12:08:58 2022
From: parrydeep.rp371822 at inst.ac.in (Parrydeep Kaur)
Date: Thu, 24 Mar 2022 16:38:58 +0530
Subject: Z2 invariant calculation
Message-ID: <CAC6JPkSQyh8ddHBf87r-w8fp+CEN0S+_Uab4_pd=d2p86ZSQLQ@mail.gmail.com>

 Dear Dominik Gresch,

Greetings of the Day!!

I am interested in calculating the topological invariant Z2  for a 2D
material using the Z2 pack. I have already run the scf, nscf calculations
using first principles code Quantum Espresso and further, ran calculations
using pw2wan.in and .win files in Wannier90 code. So, I have output files
.eig and .mmn.
I tried using and editing the code given at  "
https://z2pack.greschd.ch/en/latest/examples/fp/espresso.html". I dont want
to run z2cmd mentioned in line "

system = z2pack.fp.System(
    input_files=input_files,
    kpt_fct=[z2pack.fp.kpoint.qe, z2pack.fp.kpoint.wannier90],
    kpt_path=["bi.nscf.in", "bi.win"],
    command=z2cmd,
    executable='/bin/bash',
    mmn_path='bi.mmn')"
Instead, I want to use the output files from wannier90 and directly,
use them to calculate WCC and topological invariants. Can you please
guide and help me out in editing the code accordingly.

Waiting for your reply.

Thanking you,

Parrydeep Kaur Sachdeva

Research Scholar

Institute of Nano Science and Technology

Mohali, India
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