ashishd... at gmail.com
Fri Feb 19 16:28:01 UTC 2016
I am new to CP2K and would be glad if someone could comment on the the
I am having trouble dealing with the MULTIPLICITY keyword. I am working
with systems that have vacancies and different atoms added on top of that
and I perform unit_cell_ionic relaxations to compute energies.
e.g. an MoS2 suerpcell (say 8x8x1) with one Mo defect.
1) How can I specify the multiplicity of such a system with a defect. For a
monolayer MoS2 without defect, I just use MUL=1 and it works (using 2S+1).
I can randomly try some multiplicity but that doesn't sound right or
maybe I need more explanations. Sometimes the system won't converge for a
2) How can I specify the multiplicity of a system with a defect plus an
additional atom. Say, a Mo defect plus an oxygen atom somewhere in the cell.
My idea of Multiplicity keyword was that if I set it to a particular value,
the sytem will be forced to converge in a configuration with that kind of
if that is true, how can we ensure that we have the right multiplicity? And
if I specify a multiplicity, am I not presuming against the relaxation?
I want a relaxed structure with a defect and an extra atom and I tell it to
go to a particular state which may not be right. Is there some sort of
here as to what I want finally?
My apologies, if the question sounds absurd. I am just trying to make sense
of the keyword especially for systems with default magnetic states.
Any additional information or link is welcome.
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