Dear Vasp users I have run the MD simulation(30ps) of Rb-108water molecules with nVT ensemble SMASS=2.0 .The initial geometry created from a small code and straight away i run the simulation with that geometry.
I calculated g(r) and n(r) of Rb-O from the trajectory (20ps-30ps).
Now i have a dought ,can we call it as first 20ps simualtion as equilibriation or not, because i have not changed any parameters .
Also iam getting temperature fluctuation of +/- 40K from 400K.
Please correct me if there is any thing wrong.
Advance thanks.My incar settings are provided below.
PREC = Normal ! standard precision
ISTART=0 ; ICHARG = 2
INIWAV = 1 ; NELM = 60
LWAVE = .TRUE.
LCHARG = .FALSE.
EDIFF = 1E-4
ISIF = 0
ISMEAR = 0 ; SIGMA = 0.1
IBRION = 0
NELECT = 872
NFREE = 10
NSW = 30000
IALGO =48
TEBEG =400
POTIM =1
LREAL = Auto
SMASS= 2.0
EDIFFG = -0.02 ! forces smaller 0.02 A/eV
MD run of metalion-water cluster smass=2
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anilboda
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MD run of metalion-water cluster smass=2
Last edited by anilboda on Thu Jan 19, 2012 10:29 am, edited 1 time in total.
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support_vasp
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Re: MD run of metalion-water cluster smass=2
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