Are OT vs. non-OT simulations comparable
Joseph Han
jhh... at gmail.com
Thu Dec 22 23:10:09 UTC 2011
I'm a new user to cp2k, and was curious about the OT versus non-OT
simulation results. Specifically, assuming that the number and types
of atoms in two simulations are the same, are the energies directly
comparable in an OT versus non-OT simulation.
More specifically, suppose that I am looking at different crystal
structures of the same stoichiometry. In one cell configuration, I
need to use
&OT ON
MINIMIZER CG
LINESEARCH 3PNT
PRECONDITIONER FULL_ALL
&END OT
to achieve convergence. For the other configuration, I used
ADDED_MOS 30
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 600
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
BETA 1.5
NBROYDEN 8
&END
Can the total energies be compared when using different SCF
convergence techniques? Does changing ADDED_MOS affect the ability to
compare results (i.e. does it represent a change in basis set)?
Thanks
Joseph
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