Page 1 of 1

Reading output from ACFDT-RPA total energy calculations

Posted: Tue Nov 11, 2014 4:34 pm
by nwan
I follows the general recipe to calculate ACFDT-RPA total energies (http://cms.mpi.univie.ac.at/vasp/vasp/g ... rgies.html)

I got followings from OUTCAR file.
cutoff energy smooth cutoff RPA correlation Hartree contr. to MP2
---------------------------------------------------------------------------------
166.667 133.333 -12.159996 -20.736137
158.730 126.984 -12.120581 -20.694541
151.172 120.937 -12.077846 -20.649249
143.973 115.178 -12.031595 -20.599974
137.117 109.694 -11.981549 -20.546320
130.588 104.470 -11.927539 -20.487996
124.369 99.495 -11.869292 -20.424582
118.447 94.758 -11.806438 -20.355536
linear regression
converged value -12.689509 -21.307038

Does the 'RPA correlation' stands for only correlation energy?
Or it is total energy with RPA correlation?

Re: Reading output from ACFDT-RPA total energy calculations

Posted: Thu Sep 12, 2024 7:52 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP