Dear Jayraj Anadani,
As far as I remember yours AIMD calculation was for 54 Zr_Cu atoms which was in
the form of a cluster inside vacuum in a box. But I guess the LAMMPS simulation
is for a Supercell, that is, there is no vacuum. So, in case of AIMD the atoms
see a surface while for the
Thank you sir
On Mon, 7 Nov, 2022, 7:04 pm Kazume NISHIDATE,
wrote:
> Dear Jayraj Anadani
>
> > AIMD procedure, i am only taking 54 atomic supercell according to
> > CPMD procedure. And also , for taking 'one MD step' of 1 atoms
>
> Than, take the time averaged RDF of the cp.x calculation,
Dear Jayraj Anadani
> AIMD procedure, i am only taking 54 atomic supercell according to
> CPMD procedure. And also , for taking 'one MD step' of 1 atoms
Than, take the time averaged RDF of the cp.x calculation, 1000 to
2000 MD steps may be enough. You can get a smooth RDF graph thanks
to
Hello sir,
Actually, i am evaluating the RDF in LAMMPS for 1 atoms in a box. and
for cp.x code in QE which is AIMD procedure, i am only taking 54 atomic
supercell according to CPMD procedure. And also , for taking 'one MD step'
of 1 atoms will take too much time to complete the simulation
Dear Jayraj Anadani
> in both cases my g(r) RDF does not look smooth compared to the g(r)
> of LAMMPS MD simulation.
Did you use the same super-cell for these calculations?
Look at the atomic positions of the LAMMPS you evaluated the RDF and
convert these into the QE input format. And calculate
Hello QE Community,
I am trying to simulate the metals at high temperatures (~2500K) using the
cpmd (cp.x) method. I followed this two ways, For *electron cg dynamics*
electron kinetic energy completely attaches to BO surfaces (i.e. ekinc=0)
which i run upto 1.2 ps and for *electron damp
