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<p class="MsoNormal">Hello Lorenzo,</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you again. I don’t know how could I fix that bug since the version of QE I am currently using is installed on a supercomputer, and I don’t think I have access to the main directories.
</p>
<p class="MsoNormal">Another question; is there a way to grep or look for the velocities in some kind of output file from a pw.x run?</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks,</p>
<p class="MsoNormal">Valeria</p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="border:none;padding:0in"><b>From: </b><a href="mailto:paulatz@gmail.com">Lorenzo Paulatto</a><br>
<b>Sent: </b>Tuesday, August 3, 2021 3:17 PM<br>
<b>To: </b><a href="mailto:users@lists.quantum-espresso.org">Quantum ESPRESSO users Forum</a><br>
<b>Subject: </b>Re: [QE-users] Atomic velocities units</p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">It is a trivial fix, but I'm away from my pc for a couple of weeks. It is fixed in my gitlab fork<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><a href="https://gitlab.com/paulatz/q-e/-/commit/2c1e1d3d8b5c47639ba1af3842d187d5903115c5">https://gitlab.com/paulatz/q-e/-/commit/2c1e1d3d8b5c47639ba1af3842d187d5903115c5</a><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">-- <br>
Lorenzo Paulatto<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Mon, Aug 2, 2021, 17:18 valeria arteaga muñiz <<a href="mailto:valitzelar@hotmail.com">valitzelar@hotmail.com</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif;color:black">Thank you both for your replies.
<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-family:"Arial",sans-serif;color:black">Okay, I will take that into consideration. Actually I wanted to use the atomic velocities together with the svr thermostat, do you suggest any other method
since that one doesn't work well with the atomic velocities?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif;color:black">Best,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-family:"Arial",sans-serif;color:black">Valeria<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif;color:black">Valeria<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><img border="0" width="457" height="2" style="width:4.7569in;height:.0208in" id="Horizontal_x0020_Line_x0020_1" src="cid:image001.png@01D78D46.008DF750"><o:p></o:p></p>
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<p class="MsoNormal"><b><span style="color:black">From:</span></b><span style="color:black"> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>Sent:</b> Monday, August 2, 2021 8:47:07 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] Atomic velocities units</span> <o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">From a quick look at the code, it seems to me that the documentation is correct for both pw.x and cp.x. For cp.x, the velocities are given with the same logic as for the atomic positions (in A, Bohr, units of lattice parameter, crystal
units) divided by time in hartree a.u. (2.4189*10^-17 s) ; for pw.x, the velocities are always given in Bohr divided by Rydberg a.u. for time (4.8378*10^-17 s). I am rather puzzled by the cp.x logic, but this is how it works right now<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Paolo<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Fri, Jul 30, 2021 at 3:07 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal">I'm not sure, actually the time conversion I gave you is for pw.x, as cp.x use Hartree units instead of Rydberg for the energy there is a possible factor 2 difference (the base to find out this conversion is keep in mind that [ħ]=J·s=1
in atomic units.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">The input manual says that pw.x velocities are just "atomic units", no conversion is done in the code as far as I could see.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Also keep in mind that ATOMIC_VELOCITIES is a seldom used feature, and may have bugs (i.e. I recently found out that it does not work with svr thermostat because of a little bug)<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">hth<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">--<br>
<span style="font-size:10.0pt;color:gray">Lorenzo Paulatto - Paris</span><o:p></o:p></p>
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<p class="MsoNormal">On Jul 29 2021, at 8:17 pm, valeria arteaga muñiz <<a href="mailto:valitzelar@hotmail.com" target="_blank">valitzelar@hotmail.com</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">Hello Lorenzo,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks for your reply. This is also for the pw.x code, right?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Best,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Valeria<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><strong><span style="font-family:"Calibri",sans-serif">From:
</span></strong><a href="https://link.getmailspring.com/link/17A87165-F0AB-4C7C-9C86-AEE21336990C@getmailspring.com/0?redirect=mailto%3Apaulatz%40gmail.com&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" target="_blank" title="mailto:paulatz@gmail.com">Lorenzo
Paulatto</a><o:p></o:p></p>
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<p class="MsoNormal"><strong><span style="font-family:"Calibri",sans-serif">Sent:
</span></strong>Thursday, July 29, 2021 11:18 AM<o:p></o:p></p>
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<p class="MsoNormal"><strong><span style="font-family:"Calibri",sans-serif">To: </span>
</strong><a href="https://link.getmailspring.com/link/17A87165-F0AB-4C7C-9C86-AEE21336990C@getmailspring.com/1?redirect=mailto%3Ausers%40lists.quantum-espresso.org&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" target="_blank" title="mailto:users@lists.quantum-espresso.org">Quantum
ESPRESSO users Forum</a><o:p></o:p></p>
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<p class="MsoNormal"><strong><span style="font-family:"Calibri",sans-serif">Cc: </span>
</strong><a href="https://link.getmailspring.com/link/17A87165-F0AB-4C7C-9C86-AEE21336990C@getmailspring.com/2?redirect=mailto%3Ausers%40lists.quantum-espresso.org&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" target="_blank" title="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><o:p></o:p></p>
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<p class="MsoNormal"><strong><span style="font-family:"Calibri",sans-serif">Subject:
</span></strong>Re: [QE-users] Atomic velocities units<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">It depends on which units you have specified for atomic positions. Regarding time,<o:p></o:p></p>
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<p class="MsoNormal">1 a.u.=4.8378 * 10^-17 s<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">kind regards<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">--<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;color:gray">Lorenzo Paulatto - Paris</span><o:p></o:p></p>
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<p class="MsoNormal">On Jul 29 2021, at 5:20 am, valeria arteaga muñiz <<a href="mailto:valitzelar@hotmail.com" target="_blank">valitzelar@hotmail.com</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal"> Hello everyone. I am trying to perform a MD run using the pw.x code. I'd like to use the atomic positions and also velocities from another run in Angstroms and Å/picoseconds to the QE input, but I am not sure about the units I need to
use. In the documentation, there says it should be atomic units, and when I read the co.c documentation it was the same, but in the description they mentioned we needed to use the units as they're in the atomic positions card and time in a.u. does anyone have
an idea of what convertion should I use?<o:p></o:p></p>
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<p class="MsoNormal">Thanks for your time<o:p></o:p></p>
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<p class="MsoNormal">_______________________________________________<o:p></o:p></p>
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<p class="MsoNormal">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<o:p></o:p></p>
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<p class="MsoNormal">users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><o:p></o:p></p>
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<p class="MsoNormal"><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><o:p> </o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">_______________________________________________<o:p></o:p></p>
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<p class="MsoNormal">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<o:p></o:p></p>
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<p class="MsoNormal">users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><o:p></o:p></p>
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<p class="MsoNormal"><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><o:p></o:p></p>
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<p class="MsoNormal"><img border="0" width="1" height="1" style="width:.0138in;height:.0138in" id="_x0000_i1025" src="https://link.getmailspring.com/open/17A87165-F0AB-4C7C-9C86-AEE21336990C@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" alt="Sent from Mailspring">_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><o:p></o:p></p>
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<p class="MsoNormal"><br clear="all">
<br>
-- <o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">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<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:4.8pt">_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><o:p></o:p></p>
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