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<div dir="auto">Dear Prof. <span style="font-family:-apple-system, HelveticaNeue;font-size:14.6667px;display:inline !important">Giuseppe, </span></div>
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<div dir="auto"><span style="font-family:-apple-system, HelveticaNeue;font-size:14.6667px;display:inline !important">Yes. This solved the problem. Thank you. I did entire MD with the charge but then completely forgot about that. </span></div>
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<div dir="auto"><span style="font-family:-apple-system, HelveticaNeue;font-size:14.6667px;display:inline !important">Regards,</span></div>
<div dir="auto"><span style="font-family:-apple-system, HelveticaNeue;font-size:14.6667px;display:inline !important">Chirantan</span></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> Tuesday, 25 February 2025 18:08:32<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] relax calculation on MD snapshots</font>
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<div class="PlainText">Caution: External Sender. Do not click on links or open attachments unless you recognize the sender.<br>
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<br>
Dear Chirantan<br>
I see a solvated SO4 *neutral* species in your input, and it will <br>
never converge if you don't add the two missing electrons to obtain <br>
the proper stable solvated SO4(2-) anion. You should either add again <br>
the Mg species (this should lead by aufbau principle to the <br>
localization of 2 electrons on SO4(2-), letting back Mg(2+)) or impose <br>
a -2 total charge to the supercell, if this is compatible with your <br>
purposes.<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Chirantan Pramanik <chirantan.pramanik@weizmann.ac.il>:<br>
<br>
> The input and output files are attached. I need a physical <br>
> explanation of why the atomic coordinates do not converge from an MD <br>
> simulation snapshot. The output shows the accuracy varies <br>
> periodically but never reaches the target accuracy. This one is with <br>
> cg diagonalization which is still running.<br>
><br>
> Regards,<br>
> Chirantan<br>
> ________________________________<br>
> From: users <users-bounces@lists.quantum-espresso.org> on behalf of <br>
> Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
> Sent: Sunday, February 23, 2025 4:57 PM<br>
> To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
> Subject: Re: [QE-users] relax calculation on MD snapshots<br>
><br>
> Caution: External Sender. Do not click on links or open attachments <br>
> unless you recognize the sender.<br>
><br>
><br>
> 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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<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>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
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