[QE-users] Running sub-routine v_of_rho

[Lorenzo Paulatto]

Did you recompile le code after changing it?

--
Lorenzo Paulatto - Paris
On Jan 23 2021, at 7:27 am, Shivesh Sivakumar <shiveshsivakumar at gmail.com> wrote:
> Dear Lorenzo,
>
> Thank you very much for the hint. I have narrowed down the parameters that I'm looking for in the file electrons.f90. I've also made required modifications. But just overwriting these changes are not going to do the job right? Because these changes are not reflected in the electrons.o object file which presumably gets executed? I'm not really sure how to reflect the changes in the fortran code to the executable, so that pw.x calls the updated file.
> Again, thank you very much for your help.
> Sincerely,
> Shivesh Sivakumar
> University of Washington-Seattle
> WA-98105
>
>
> On Fri, Jan 22, 2021 at 12:03 AM Lorenzo Paulatto <paulatz at gmail.com (mailto:paulatz at gmail.com)> wrote:
> >
> >
> > On Jan 22 2021, at 5:24 am, Shivesh Sivakumar <shiveshsivakumar at gmail.com (mailto:shiveshsivakumar at gmail.com)> wrote:
> > > I am looking to deconstruct the total energy from my DFT calculation into its different components, including exchange and correlation.
> > >
> >
> >
> > Some detail is written at each SCF step:
> > ! total energy = -2165.02128665 Ry
> > estimated scf accuracy < 7.8E-13 Ry
> > smearing contrib. (-TS) = 0.00106813 Ry
> > internal energy E=F+TS = -2165.02235478 Ry
> >
> > The total energy is F=E-TS. E is the sum of the following terms:
> > one-electron contribution = -814.89710227 Ry
> > hartree contribution = 541.02007057 Ry
> > xc contribution = -540.16756065 Ry
> > ewald contribution = -1350.97776243 Ry
> >
> > You can have more details by modifying electrons.f90 around line 1400, i.e. to print etxc and etxcc separately.
> > hth
> >
> > --
> > Dr. Lorenzo Paulatto
> > IdR @ IMPMC -- CNRS & Sorbonne Université
> > phone: +33 (0)1 442 79822 / skype: paulatz
> > http://www-int.impmc.upmc.fr/~paulatto/ http://sf.net/p/d3q
> > 23-24/423, BC 115, 4 place Jussieu 75252 Paris Cédex 05
> >
> >
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