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berendsen thermostat

Posted: Thu Jul 10, 2014 3:06 pm
by sammu09
Hello, I wanted to know if choosing the parameter smass = -1, display the Berendsen thermostat how can I do to control the coupling parameter to choose less that time step, so in this case the parameter to coupling if was NBLOCK and the fluctuation that I see is only postive and each NBLOCK multiple step the instant temperature if same the TEBEG temperature of bath. My INCAR file is:

SYSTEM = Ga
# electronic degrees
PREC = Normal # chose Low only after tests
LREAL = .TRUE. # real space projection
EDIFF = 1E-3 # do not use default (too large drift)
ENCUT = 100 # kinetic energy cutoff
ISMEAR = 1 ; SIGMA = 0.02 # method of Methfessel-Paxton order 1
ALGO = Very Fast # recommended for MD (fall back ALGO = Fast)

# MD (do little writing to save disc space)
IBRION = 0 # molecular dynamics
NSW = 100 # numbers of ionic steps
NWRITE = 0 # format information about MD-runs
LCHARG = .FALSE. ; LWAVE = .FALSE.
TEBEG = 300 ; TEEND = 300
NBLOCK = 10
SMASS = -1
POTIM = 0.5 # time step in fs


Thanks, I hope you replay
Samuel

Re: berendsen thermostat

Posted: Thu Sep 12, 2024 9:04 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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VASP