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 <[email protected]> wrote: > Did you recompile le code after changing it? > > -- > Lorenzo Paulatto - Paris > On Jan 23 2021, at 7:27 am, Shivesh Sivakumar <[email protected]> > 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 <[email protected]> > wrote: > > > > On Jan 22 2021, at 5:24 am, Shivesh Sivakumar <[email protected]> > 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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