[QE-users] SCF calculation of MD file

[Jayraj Anadani]

Hello QE community,
Suppose I have one system having 10000 atoms at 300 K (amorphous
structure). Which I obtained from MD simulation by LAMMPS.now i select one
particular frame from the MD trajectory and save all these 10000 atomic
coordinates and create the group of 100 atoms each. If I do RELAX
calculation then my positions of fixed 100 MD atomic coordinates will
change due to force evaluation and geometry update to minimize the energy
of the system. then my system doesn't reflect the same MD atomic
configuration. I want to find the electronic interaction between atoms
without changing their positions.
So my question is ...
1) can i do direct SCF calculation of 100 fixed atomic coordinates to
obtain the electronic properties like DOS/PDOS and band structure?
2) How reliable are these results for fermi energy calculation of metallic
amorphous structure?

thank you
Regards

JAYRAJ ANADANI
Department of Physics
SPU Research scholar
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