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.prama...@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.matti...@ism.cnr.it>
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