Dear all, We are running NPT simulations on an 80 atom cell. The simulations have been set up with 'nose' thermostat for ions and the parrinello rahman 'pr' barostat. The simulations were running fine, but there was a slow increase in the fictitious kinetic energy 'ekincw' of the electrons. Therefore, the electronic thermostat was used to control this by setting `electron_temperature = 'nose'`. But when this was done, the constant of motion 'econt' which was constant started increasing. The econt values which had been constant (changes only occurring in the range of 10e-4 a.u) until the application of electronic thermostat started increasing at a rate greater than 0.05 a.u per ps.
Is the constant of motion not a constant for electronic thermostat? or does this imply a discrepancy in the calculation? If so, what would cause this behaviour? Any information regarding this will be helpful. The relevant inputs are given below: --------------------------------------------------- &electrons electron_dynamics = 'verlet', emass = 200.d0, emass_cutoff = 1.d0, electron_velocities = 'default', electron_maxstep = 2000, conv_thr = 1.0D-10, electron_temperature = 'nose', ekincw = 0.0125 fnosee = 150 / &ions ion_dynamics = 'verlet', ion_temperature = 'nose', tempw= 300.0, fnosep = 55.0, ion_velocities = 'default', ion_positions = 'default', / &cell cell_dynamics = 'pr', cell_parameters = 'default' cell_velocities = 'default' press = 300.0, / -------------------------------------------------------------- Rashid Rafeek Junior Research Fellow IISER Bhopal, India
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