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 the whole simulation with a very low "ecutwfc" and "conv_thr" (i.e. ecutwfc=5 or 10) below a minimum cutoff of pseudopotential? *So that I can get the next ionic position very quickly with a fast scf cycle, then at the last MD step I will perform a single point energy (SCF) calculation with high "ecutwfc" and "conv_thr" to maintain a good amount of accuracy. 2. Compared to PAW pseudopotential, USPP's convergence occurs *much more quickly. why*? (when ecutwfc is 25) 3. The temperature fluctuation is incredibly small and nearly equal in the MD simulation of thousands of atoms in LAMMPS at a specific temperature (i.e., 1000K). However, the temperature fluctuation in MD with pw.x (AIMD) is significant, so we must set "tolp" which stands for tolerance for velocity rescaling. Although the average temperature is kept constant, *how closely does this significant fluctuation match the LAMMPS MD simulation?* Thank you regards JAYRAJ ANADANI Department of Physics SPU Research scholar
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