[Wien] kpoint optimization

[tran at theochem.tuwien.ac.at]

Yes if the QE and WIEN2k k-meshes are exactly the same.
They may differ because of an applied shift for instance.
This may be more difficult for metals because of the different
treatment close to the Fermi energy (smearing vs. Tetrahedron),
but maybe this is not that crucial.


On Monday 2017-05-22 21:16, fatima DFT wrote:

>Date: Mon, 22 May 2017 21:16:30
>From: fatima DFT <fatimadft5 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <Wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] kpoint optimization
>
> Dear Wien2k users,
>
> Is it possible that we optimize the number of k-point using Quantum
> espresso and then use optimized mesh in Wien2k?
>
>
> Warm regards
> Fatima
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