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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Dear Paolo,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Hi and many thanks.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Best regards,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Mahmoud</div>
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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">From: Paolo Giannozzi <p.giannozzi@gmail.com><br />
To: Mahmoud Payami Shabestari <mpayami@aeoi.org.ir>, Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br />
Date: Wed, 5 Jan 2022 09:44:33 +0100<br />
Subject: Re: [QE-users] cp.x_6.4.1 vs cp.x_7.0<br />
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<div>I found these two commits that may explain the different behavior:</div>
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<div>commit 0a9c825f10b5150231d95f105936f4c1e86f2528</div>
Author: Riccardo Bertossa <<a href="mailto:riccardo.bertossa@gmail.com">riccardo.bertossa@gmail.com</a>><br />
Date: Tue Jan 21 12:58:32 2020 +0000<br />
<div> ion_velocities = 'random' was not working in cp.x when starting from scratch, but only when doing a restart.</div>
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<div>commit d84c8ba58797be8a128579add9d7d77b447ee76d<br />
Author: Riccardo Bertossa <<a href="mailto:rbertoss@sissa.it">rbertoss@sissa.it</a>><br />
Date: Mon Oct 22 21:32:33 2018 +0200<br />
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ion_velocities = 'random' in cp.x now works as expected.</div>
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<div>Paolo</div>
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<div class="gmail_attr" dir="ltr">On Mon, Jan 3, 2022 at 10:45 AM Mahmoud Payami Shabestari via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:</div>
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<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal">Dear All,</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal">Hi.</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal">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.</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal">I would highly appreciate any comments to resolve this issue.</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal"> </div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal">Best regards,</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal">Mahmoud Payami</div>
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<div style="font-family:Tahoma;color:rgb(0,0,0);font-size:16px;font-weight:400;font-style:normal">---------------------------------------</div>
<div style="font-family:Tahoma;color:rgb(0,0,0);font-size:16px;font-weight:400;font-style:normal">NSTRI, AEOI, Tehran, Iran</div>
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<div style="font-family:Tahoma;color:rgb(0,0,0);font-size:16px;font-weight:400;font-style:normal">Email: <a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a></div>
<div style="font-family:Tahoma;color:rgb(0,0,0);font-size:16px;font-weight:400;font-style:normal">Phone: +98 (0)21 82066504</div>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br />
Phone +39-0432-558216, fax +39-0432-558222<br />
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