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
berendsen thermostat
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sammu09
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berendsen thermostat
Last edited by sammu09 on Thu Jul 10, 2014 3:06 pm, edited 1 time in total.
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support_vasp
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Re: berendsen thermostat
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