Dear SIESTA users:
I intend to get system potential energy (including electronic, ionic and
pseudopotential) for each MD step
as doing Nose molecular dynamics (MD) simulation in SIESTA.
I have a few questions to ask:
1. How to obtain system potential? As we know, in each MD step, code only
gives out E_KS and Free Energy
of electrons. The total energy or the total potential won't be given until the
last MD step.
2. The clue may lie in the following setting.
SaveNeutralAtomPotential True
SaveTotalPotential True
However, according to the SIESTA-3.0-b manual, "SaveTotalPotential" is "to
write the valencetotal effective
local potential (local pseudopotential + Hartree + Vxc), at the mesh...". Does
it include both electronic and
ionic contributions?
3. If "SaveTotalPotential" only refers to the electronic part, I guess we have
to use "SaveNeutralAtomPotential"
to calculate ionic part. Is it correct? "SaveNeutralAtomPotential" is a new
command in 3.0-b version compared
with stable version 2.0.2 and defines "the sum of the hartree potential of a
pseudo atomic valence charge plus
the local pseudopotential". Then, both have local pseudopotential part, how can
we avoid the double-counting?
4. How to save those potential in one file (such as *.VT or VH) in sequence
like *.ANI during the MD runs.
Any suggestion will be appriciated! Thank you very much!
Best wishes,
HH GUO
