[Wien] kpoint optimization

[fatima DFT]

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,  <tran at 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 <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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