Accelerating DOS and Band Structure Calculations for Large Systems with Pre-converged CHGCAR/WAVECAR Files
Posted: Wed Aug 21, 2024 7:46 am
I am working on a system with a large number of atoms and electrons, which leads to lengthy self-consistent field (SCF) calculations. To reduce the computational time for Density of States (DOS) and band structure calculations, I am considering using the pre-converged CHGCAR and WAVECAR files from a previous SCF calculation.
Would setting NELM = 1 in the INCAR file for the DOS or band structure calculations be a valid approach to achieve faster convergence with fewer iterations, given that I am reusing the pre-converged charge density and wavefunctions? Are there any potential issues or best practices I should be aware of when applying this method for large systems?
Thank you for your guidance!
Would setting NELM = 1 in the INCAR file for the DOS or band structure calculations be a valid approach to achieve faster convergence with fewer iterations, given that I am reusing the pre-converged charge density and wavefunctions? Are there any potential issues or best practices I should be aware of when applying this method for large systems?
Thank you for your guidance!