[QE-users] relax calculation on MD snapshots

[Chirantan Pramanik]

Dear Prof. Giuseppe,

Yes. This solved the problem. Thank you. I did entire MD with the charge but then completely forgot about that.

Regards,
Chirantan
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Sent: Tuesday, 25 February 2025 18:08:32
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] relax calculation on MD snapshots

Caution: External Sender. Do not click on links or open attachments unless you recognize the sender.


Dear Chirantan
I see a solvated SO4 *neutral* species in your input, and it will
never converge if you don't add the two missing electrons to obtain
the proper stable solvated SO4(2-) anion. You should either add again
the Mg species (this should lead by aufbau principle to the
localization of 2 electrons on SO4(2-), letting back Mg(2+)) or impose
a -2 total charge to the supercell, if this is compatible with your
purposes.
HTH
Giuseppe

Quoting Chirantan Pramanik <chirantan.pramanik at weizmann.ac.il>:

> 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.
>
> Regards,
> Chirantan
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Sent: Sunday, February 23, 2025 4:57 PM
> To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] relax calculation on MD snapshots
>
> Caution: External Sender. Do not click on links or open attachments
> unless you recognize the sender.
>
>
> Dear Chirantan
> As detailed in thousands of previous posts, it is totally useless to
> say "it does not converge" without providing all the details (input,
> output, QE version, pseudopotentials,...)
> HTH
> Giuseppe
>
> Quoting Chirantan Pramanik <chirantan.pramanik at weizmann.ac.il>:
>
>> Hello,
>>
>> I need to calculate phonon for some structures of Mg in water
>> obtained from MD simulations. I ran AIMD at 300K and performed 16000
>> steps with 1 fs time step. Then, I collected equidistant snapshots
>> from the temperature-stabilized region to compute phonon. However,
>> according to a few previous studies, they optimized all atomic
>> coordinates of the MD snapshots to get the reliable phonon required
>> for isotopic study. When I try to optimize, the structures never
>> converge. I tried using more steps and lower thresholds. But does
>> not work. Please help to solve this. Also, as the Mg ion resides in
>> the same water cage at this time, should most of the snapshots give
>> the same optimized structure?
>>
>> Regards,
>> Chirantan
>>
>>
>>
>>
>> Chirantan Pramanik
>> Postdoctoral Researcher
>> Dept. of Earth and Planetary Sciences
>> Weizmann Institute of Science
>> Rehovot, Israel
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all
> civilians worldwide who are victims of terrorism, military
> aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX
> (www.max-centre.eu<http://www.max-centre.eu<http://www.max-centre.eu<http://www.max-centre.eu>>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>

_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250227/3ea4b491/attachment.html>