Reading output from ACFDT-RPA total energy calculations
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Reading output from ACFDT-RPA total energy calculations
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?
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?
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- Global Moderator
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Re: Reading output from ACFDT-RPA total energy calculations
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