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 <[email protected]> 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" <[email protected]>: > > 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 <[email protected]> > 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 < > [email protected]> 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 <[email protected]> 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 < > [email protected]> 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 <[email protected]> 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 > >>>>>> [email protected] > >>>>>> http://pwscf.org/mailman/listinfo/pw_forum > >>>>> > >>>>> _______________________________________________ > >>>>> Pw_forum mailing list > >>>>> [email protected] > >>>>> http://pwscf.org/mailman/listinfo/pw_forum > >>>> _______________________________________________ > >>>> Pw_forum mailing list > >>>> [email protected] > >>>> http://pwscf.org/mailman/listinfo/pw_forum > >>> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> [email protected] > >>> http://pwscf.org/mailman/listinfo/pw_forum > > , > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
