[Wien] kpoint optimization

[tran at theochem.tuwien.ac.at]

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 <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: 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,  <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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>>> Wien mailing list
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