Are OT vs. non-OT simulations comparable
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
to achieve convergence. For the other configuration, I used
ELECTRONIC_TEMPERATURE [K] 600
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)?
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