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] > (mailto:[email protected])> wrote: > > > > > > On Jan 22 2021, at 5:24 am, Shivesh Sivakumar <[email protected] > > (mailto:[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 > > (http://www.max-centre.eu)) > > users mailing list [email protected] > > (mailto:[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
