[QE-users] Running sub-routine v_of_rho

[Shivesh Sivakumar]

Dear Lorenzo and Paolo,

Yes, I recompiled the code correctly this time and it seemed to have
worked. Thanks for all the inputs.On an ending note, I wanted to know if
you had any thoughts on the magnitude of exchange and correlation parts.
Here's a value that I obtained:
Exchange contribution: -161.43363281 Ry
Correlation contribution: -11.572000000 Ry

What is immediately noticeable is the much smaller magnitude of correlation
part. I wonder if there is a universal physical reason behind this (I'm
using PBE functional) or maybe it's just an unremarkable feature of my
system.

Thanks for all the help.

Sincerely,
Shivesh Sivakumar
University of Washington-Seattle
WA-98105


On Sat, Jan 23, 2021 at 1:09 AM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> 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>
> wrote:
>
>
>
> On Jan 22 2021, at 5:24 am, Shivesh Sivakumar <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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