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The input and output files are attached. I need a physical explanation of why the atomic coordinates do not converge from an MD simulation snapshot. The output shows the accuracy varies periodically but never reaches the target accuracy. This one is with cg
diagonalization which is still running. </div>
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Regards,</div>
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Chirantan</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>Sent:</b> Sunday, February 23, 2025 4:57 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] relax calculation on MD snapshots</font>
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Dear Chirantan<br>
As detailed in thousands of previous posts, it is totally useless to <br>
say "it does not converge" without providing all the details (input, <br>
output, QE version, pseudopotentials,...)<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Chirantan Pramanik <chirantan.pramanik@weizmann.ac.il>:<br>
<br>
> Hello,<br>
><br>
> I need to calculate phonon for some structures of Mg in water <br>
> obtained from MD simulations. I ran AIMD at 300K and performed 16000 <br>
> steps with 1 fs time step. Then, I collected equidistant snapshots <br>
> from the temperature-stabilized region to compute phonon. However, <br>
> according to a few previous studies, they optimized all atomic <br>
> coordinates of the MD snapshots to get the reliable phonon required <br>
> for isotopic study. When I try to optimize, the structures never <br>
> converge. I tried using more steps and lower thresholds. But does <br>
> not work. Please help to solve this. Also, as the Mg ion resides in <br>
> the same water cage at this time, should most of the snapshots give <br>
> the same optimized structure?<br>
><br>
> Regards,<br>
> Chirantan<br>
><br>
><br>
><br>
><br>
> Chirantan Pramanik<br>
> Postdoctoral Researcher<br>
> Dept. of Earth and Planetary Sciences<br>
> Weizmann Institute of Science<br>
> Rehovot, Israel<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
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