[Pw_forum] Quantum Espresso

[Ubaid Mohd]

Thank you sir for the suggestion

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

On Thu, Jul 6, 2017 at 5:09 PM, Andrey Chibisov <andreichibisov at yandex.ru>
wrote:

> Dear Mohammad,
> You need to place the isolated water molecule in big cubic box (with the
> side about 15 Angstrom or bigger) and calculate the total energy. This will
> be the total energy of the isolated water molecule.
>
> 06.07.2017, 15:30, "Ubaid Mohd" <onlymubaid at gmail.com>:
> > Dear all,
> > I am doing the calculations of water confinement between graphene
> sheets. I have done all the relaxation calculations. After relaxation I
> found the total energy of the graphene sheet, I also need  to find the
> total energy of the water molecule to get the total binding energy of the
> system.
> > My question is, to find the total energy of the water molecule what
> should be the crystal structure of water and how I create the unit cell of
> water.
> > Thanks in advance.
> >
> > Mohammad Ubaid
> > PhD Research Scholar
> > Department of Physics
> > Jamia Millia Islamia University
> > New Delhi - 110025
> >
> > On Mon, Jun 19, 2017 at 3:51 PM, Ubaid Mohd <onlymubaid at gmail.com>
> wrote:
> >> 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
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> >
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>
> --
> Best regards,
> Andrey Chibisov. Ph.D.
> Numerical method of mathematical physics Laboratory,
> Computational Center, Russian Academy of Sciences.
> Khabarovsk, Russia
> Web page: https://www.researchgate.net/profile/A_Chibisov
> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
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