Dear QE community, I have one particular molecular system of 10-20 atoms which I am getting from a simulation of a large atom (around 10000 atoms) at a 300K temperature from a molecular dynamic simulation (LAMMPS). and I also did optimization of MD structure. now if i want to do DFT study to know the bonding characteristic (i.e. DOS/PDOS) of atoms, at 300K configuration.what is the best way to study dft.
I already did the AIMD/CPMD calculation using *cp.x* code but since my material is amorphous metallic and CPMD is too delicate for metals and couldn't control the kinetic energy of an electron (*ekin)*. so, 1. Can I do direct SCF calculation(without relax) by giving a condition of *forc_conv_thr* and *tot_conv_thr* with creating a vacuum(for a non-periodic system) of around 15 Angstrom to converge properly. *OR* 2. I should do the RELAX calculation with vacuum and then go to the *scf* calculation to find the total energy and then *nscf*. ***questions: 1. what if I relax a system and position is changed a bit(which is obvious) to minimize the total energy but that energy is at zero kelvin dft calculation and I want to study the system at 300K. So how can small parts of a structure reflect large MD simulation structural properties? Thank you Yours Sincerely, Jayraj Anadani Research Scholar Department of Physics, Sardar Patel University Gujarat, India-388120
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