Dear users,
I am quite new to QuantumEspresso. In the past weeks, I managed to run
some BOMD NVT simulations, for which I previously relaxed the electronic
structure and perform a NVE thermalization. However, I am now interested
in repeating the procedure but allowing the crystal cell to move. I
first relaxed the electronic structure without moving the atoms, nor the
cell:
&ELECTRONS
emass = 500,
emass_cutoff = 3.0,
orthogonalization = 'ortho',
electron_dynamics = 'damp',
electron_damping = 0.1
/
&IONS
ion_dynamics = 'none',
ion_temperature = 'not_controlled',
tranp(1)= .true.
tranp(2)= .true.
tranp(3)= .true.
amprp(1)= 0.35
amprp(2)= 0.35
amprp(3)= 0.35
/
&CELL
cell_parameters='default'
cell_dynamics='none'
/
Then I tried to perform a NVE trajectory allowing both the cell and the
atoms to move:
&ELECTRONS
emass = 1000,
emass_cutoff = 3.0,
orthogonalization = 'ortho',
ortho_max=1000,
electron_dynamics = 'verlet',
/
&IONS
ion_dynamics = 'verlet',
ion_temperature = 'not_controlled',
/
&CELL
cell_dynamics='pr',
cell_velocities='zero'
/
Restarting from the electronic relaxation. However, I get stuck with a
orthogonalization problem and I am not sure whether my protocol is not
valid and maybe I should do either NVE on the ions and the cell
separately firstly, and then allow both to move. Can you please suggest
how to proceed?
Manuel
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