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
________________________________
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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
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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
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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)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
