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<p>Dear users, <br>
</p>
<p>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:</p>
<p><font face="Courier New, Courier, monospace">&ELECTRONS<br>
emass = 500,<br>
emass_cutoff = 3.0,<br>
orthogonalization = 'ortho',<br>
electron_dynamics = 'damp',<br>
electron_damping = 0.1<br>
/<br>
<br>
&IONS<br>
ion_dynamics = 'none',<br>
ion_temperature = 'not_controlled',<br>
tranp(1)= .true.<br>
tranp(2)= .true.<br>
tranp(3)= .true.<br>
amprp(1)= 0.35<br>
amprp(2)= 0.35<br>
amprp(3)= 0.35<br>
/<br>
<br>
&CELL<br>
cell_parameters='default'<br>
cell_dynamics='none'<br>
/</font><br>
</p>
<p>Then I tried to perform a NVE trajectory allowing both the cell
and the atoms to move: <br>
</p>
<p><font face="Courier New, Courier, monospace"><br>
&ELECTRONS<br>
emass = 1000,<br>
emass_cutoff = 3.0,<br>
orthogonalization = 'ortho',<br>
ortho_max=1000,<br>
electron_dynamics = 'verlet',<br>
/<br>
<br>
&IONS<br>
ion_dynamics = 'verlet',<br>
ion_temperature = 'not_controlled',<br>
/<br>
<br>
&CELL<br>
cell_dynamics='pr',<br>
cell_velocities='zero'<br>
/</font><br>
</p>
<p>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? <br>
</p>
Manuel
<p></p>
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