Dear all,
where can I find an analytical formulae of all force contributions
implemented in Quantum-Espresso (pw.x)?
Many thanks!
--
*Best regards,*
*Dr. Dmitry NovoselovSenior researcherInstitute for Metal Physics,*
*Yekaterinburg, Russia*
___
Pw_fo
Dear all,
It seems that in the part of the code where the Hubbard forces is
calculated (forces and force_hub subroutines), the Hubbard U correction does
not taken into account. Is it ok?
Thank you!
--
*Best regards,*
*Dr. Dmitry Novoselov Institute for Metal Physics,*
*Yekaterinburg
UTINE forces
SUBROUTINE force_hub(forceh)
...
forceh(ipol,alpha) = forceh(ipol,alpha) - v%ns(m2,m1,is,na) *
dns(m1,m2,is,na)
...
END SUBROUTINE force_hub
--
*Best regards,*
*Dr. Dmitry Novoselov Institute for Metal Physics,*
*Yekaterinburg, Russia*
2014-08-14 19:43 GMT+06:00 Matteo Coco
gt; > ...
> > END SUBROUTINE forces
> >
> >
> > SUBROUTINE force_hub(forceh)
> > ...
> > forceh(ipol,alpha) = forceh(ipol,alpha) - v%ns(m2,m1,is,na) *
> dns(m1,m2,is,na)
> > ...
> > END SUBROUTINE force_hub
> >
> > --
> >
> > B
Dear all,
I have performed the set of LSDA+U calculations to determine the Hubbard
forces acting on Ni atom in a well-known NiO.
For this purpose I was displacing one Ni atom in the x-direction up to 0.1
angstroms with 0.025 angstroms step.
How we know a force may be evaluate like:
$F_{\alpha i}
up together, these
> errors cancel each other and you get the right force.
>
>
> Regards,
>
> Matteo
>
>
>
>
> On Thu, Oct 23, 2014 at 10:24 AM, Dmitry Novoselov
> wrote:
>
>> Dear all,
>>
>> I have performed the set of LSDA+U calculations to d
