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 --------------------------------------- NSTRI, AEOI, Tehran, Iran Email: [email protected] Phone: +98 (0)21 82066504 --------------------------------------------------------
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