[QE-users] cp.x_6.4.1 vs cp.x_7.0

[Mahmoud Payami Shabestari]

Dear All,

Hi.

In a Born-Oppenheimer MD run using cp.x , with CG electron_dyn, Verlet 
ion_dyn, and random ion_vel, I noticed that in cp-6.4.1, the temperature 
"tempp" starts from 0.0 in the first step and increases by steps, while in 
cp-7.0 the tempp value is quite close to the target temperature. I wonder if 
in 6.4.1 the initial velocities were randomly distributed according to 
Boltzmann distribution. I did not find any doc on this change in release 
notes. It seems QE-7.0 starts correctly.

I would highly appreciate any comments to resolve this issue.



Best regards,

Mahmoud Payami

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NSTRI, AEOI, Tehran, Iran



Email: mpayami at aeoi.org.ir

Phone: +98 (0)21 82066504
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