A NxNxN mesh in WIEN2k is maybe not exactly the same as a NxNxN mesh in QE.
On Monday 2017-05-22 21:47, fatima DFT wrote:
Date: Mon, 22 May 2017 21:47:41
From: fatima DFT <fatimad...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] kpoint optimization
Thank you Sir,
I could not understand the reply completely.
Please make it little easy up to level of a DFT beginner.
What I supposed to do is:
use a 2x2x2 mesh in QE and go to higher mesh till I get desired
accuracy in ENE or DIS conversance.
Suppose I got the 8x8x8 mesh where my conversance criteria have
satisfied. Then may I use 8x8x8 mesh in Wien2k as a standard k-mesh?
regards
On Tue, May 23, 2017 at 12:57 AM, <t...@theochem.tuwien.ac.at> wrote:
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 <fatimad...@gmail.com>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <Wien@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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