[Pw_forum] Quantum Espresso

[Ubaid Mohd]

Thanks Sir

*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*

*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*

On Mon, Jun 19, 2017 at 3:50 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> Users of this forum are usually kindly requested to provide their name and
> affiliation, when posting messages!!!!!!!!  ;-)
>
> The scf run reads the position in the input file, whichever run has come
> before. nscf read positions from outdir, if any
>
> Giovanni
>
> On 19 Jun 2017, at 12:14, Ubaid Mohd <onlymubaid at gmail.com> wrote:
>
> Then only for scf run, following the relaxation run, whether we use
> initial coordinates or optimized coordinates
>
> On Mon, Jun 19, 2017 at 3:29 PM, Giovanni Cantele <
> giovanni.cantele at spin.cnr.it> wrote:
>
>> Users of this forum are usually kindly requested to provide their name
>> and affiliation, when posting messages!  ;-)
>>
>> If, after a relaxation run, you execute an nscf (e.g. for band structure
>> or DOS ) calculation, the code will automatically read optimised positions
>> from outdir, even though the input file contains the initial coordinates.
>> On the other hand, for an scf run, following a relaxation run, even though
>> the outdir contains information about the relaxed coordinates, pw.x will
>> always use the positions specified in the input file (you might want to
>> calculate total energy and other properties at geometries other than the
>> relaxed one).
>>
>> Giovanni
>>
>>
>> > On 19 Jun 2017, at 09:58, Ubaid Mohd <onlymubaid at gmail.com> wrote:
>> >
>> > Dear all,
>> > I have run some relaxed calculations. In case of scf /nscf/band
>> calculations what coordinates should I be use, optimized coordinates from
>> relaxed output file or by default it takes from prefix
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170619/f76a179d/attachment.html>