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

[Mahmoud Payami Shabestari]

Dear Paolo,



Hi and many thanks.

Best regards,

Mahmoud











From: Paolo Giannozzi <p.giannozzi at gmail.com>
To: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>,  Quantum ESPRESSO users 
Forum <users at lists.quantum-espresso.org>
Date: Wed, 5 Jan 2022 09:44:33 +0100
Subject: Re: [QE-users] cp.x_6.4.1 vs cp.x_7.0


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
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