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

[Paolo Giannozzi]

I found these two commits that may explain the different behavior:
---
commit 0a9c825f10b5150231d95f105936f4c1e86f2528
Author: Riccardo Bertossa <riccardo.bertossa at gmail.com>
Date:   Tue Jan 21 12:58:32 2020 +0000

    ion_velocities = 'random' was not working in cp.x when starting from
scratch, but only when doing a restart.
---
commit d84c8ba58797be8a128579add9d7d77b447ee76d
Author: Riccardo Bertossa <rbertoss at sissa.it>
Date:   Mon Oct 22 21:32:33 2018 +0200

    ion_velocities = 'random' in cp.x now works as expected.

Paolo

On Mon, Jan 3, 2022 at 10:45 AM Mahmoud Payami Shabestari via users <
users at lists.quantum-espresso.org> wrote:

> 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: mpayami at aeoi.org.ir
> Phone: +98 (0)21 82066504
> --------------------------------------------------------
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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