Dear Prof. Kazume Nishidate,
Is not that if we know the system is metallic glass then gamma-point
calculation is the only possibility. I mean one can always go ahead with the
minimum triclinic symmetry. But as the system in metallic glass then the
enthalpy values for calculation considering
Thank you for your response.
On Wed, Oct 18, 2023 at 6:59 PM Kazume NISHIDATE
wrote:
> Dear Jayraj;
>
> > the temperature fluctuations are too high compared to the other
> > literature.
>
> Because you are using "thousands of atoms" in LAMMPS while you are using
> only the 128 atoms in QE.
>
>
Dear Jayraj;
> the temperature fluctuations are too high compared to the other
> literature.
Because you are using "thousands of atoms" in LAMMPS while you are using
only the 128 atoms in QE.
> MD simulation of thousands of atoms in LAMMPS
…….
> On my metallic system, which has 128 atoms,
Thank you Nicola sir for your reply, and sorry for repeating the message.
Actually, I am trying to obtain the metallic glass configuration through
AIMD using the pw.x code. My system has 128 atoms of Zr and Cu.
- *VASP procedure:* first melted at 3000K using a nose thermostat up to
5
Hi Jayraj,
you wrote several times, but probably many did not know where to start -
because you are addressing several complex problems without seeming to
have much background in the field. Answers to your 3 points:
1) you will not get anything meaningul with the low cutoffs you suggest,
Hello, QE community!
On my metallic system, which has 128 atoms, I am running AIMD calculations
using the pw.x code. Two pseudopotentials, PAW and USPP, were each
tested individually.
I have the following queries:
1. For a faster AIMD calculation at a specific temperature, *Can I
perform
