[Pw_forum] Quantum Espresso

[Andrey Chibisov]

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