Dear Paolo,
Hi and many thanks. Best regards, Mahmoud From: Paolo Giannozzi <[email protected]> To: Mahmoud Payami Shabestari <[email protected]>, Quantum ESPRESSO users Forum <[email protected]> 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 <[email protected]> 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 <[email protected]> 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 <[email protected]> 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: [email protected] Phone: +98 (0)21 82066504 -------------------------------------------------------- _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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