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 <[email protected]> on behalf of Giuseppe Mattioli <[email protected]> Sent: Tuesday, 25 February 2025 18:08:32 To: Quantum ESPRESSO users Forum <[email protected]> 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 <[email protected]>: > 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 <[email protected]> on behalf of > Giuseppe Mattioli <[email protected]> > Sent: Sunday, February 23, 2025 4:57 PM > To: [email protected] <[email protected]> > 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 <[email protected]>: > >> 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: <[email protected]> > > _______________________________________________________________________________ > 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 [email protected] > 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: <[email protected]> _______________________________________________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ 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) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
