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Z2PackDev / Z2Pack

A tool for calculating topological invariants.
https://z2pack.greschd.ch
GNU General Public License v3.0
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Computing Z2 number from a completed vasp-wannier90 run #211

Closed shahid-sattar closed 9 months ago

shahid-sattar commented 9 months ago

Dear Developers, New user to Z2pack and using VASP+wannier90, Can I compute Z2 number from a completed vasp-wannier90 run (meaning having .mmn, .amn, .eig and .chk files)? For example, I calculated wannier projections of Bi2Se3 bulk. Can the output be used directly to compute Z2 number? Thanks in advance,

greschd commented 9 months ago

Hi @shahid-sattar 👋

No, this is not possible: Z2Pack needs to run the NSCF+Wannier90 step multiple times, dynamically changing which k-points are considered.

In principle a Z2 invariant (without any convergence criteria applied) could be computed from the .mmn files of a static VASP + Wannier90 run, but this is not implemented in Z2Pack.

shahid-sattar commented 9 months ago

thanks for the response. I understand.