[QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth

[Jayraj Anadani]

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 dynamics*, i maintain the
electron kinetic energy 10 times lower than the kinetic energy of ions upto
5 ps. Still, not getting smooth g(r). From the literature I found that 4ps
is enough to equilibrate the structure at a certain temperature in AIMD
simulation and randomize the structure. electron_dynamics = cg or damp in
both cases my g(r) RDF does not look smooth compared to the g(r) of LAMMPS
MD simulation.
-Is there any difference between RDF g(r) of cp.x CPMD and LAMMPS MD ?
 You can see the g(r) differences from attached files.

Regards
Jayraj Anadani
SPU Phd Scholar
[image: gr_cg.png][image: gr_damp.png]
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