Dear Professor Nishidate,
Thank you for running the calculation. I’ll keep your advice in mind and
continue my calculations.
Best regards,
Seitaro Yazawa
graduate student
Department of Earth and Planetary science
Univ. Tokyo
__
Dear Seitaro Yazawa,
Here is the quickly computed result using your input file. The vertical axis
represents pressure (kbar), and the horizontal axis represents the MD time
steps.
Pressure fluctuates around zero kbar, with an amplitude of ±100 kbar (10 GPa).
This is a typical result for an
Dear Nishidate,
Thank you for your reply. Following your advice, I will give it a try.
Seitaro Yazawa
graduate student
Department of Earth and Planetary science
Univ. Tokyo
___
The Quantum ESPRESSO Foundation stands in s
Dear Seitaro Yazawa,
> Even though I’ve set the target pressure to 0 GPa for 2000 steps, the
> time-averaged pressure over
> several thousand steps stays about 0.5 GPa lower than expected. I also
> checked using a moving
In general, the fluctuation of the pressure, say, plus or minus 0.5 GPa
Dear all,
I'm currently running an NPT molecular dynamics simulation of the MgSiO3
system (80 atoms) under ambient conditions (0 GPa, 300 K) on qe-7.4.1, and
I was hoping to get your advice on an issue I'm facing with pressure
control.
Even though I’ve set the target pressure to 0 GPa for 2000 st
