Configuring script files to perform calculations in Vasp.
Posted: Thu Jul 18, 2024 5:30 am
I want to optimize the TiO2(001) surface with 144 atoms
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=32
Is this amount sufficient for calculation or should it be changed?
Are there any special regularity values of these for surfaces with 100-200 atoms?
For example, for a surface with 100 atoms
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=32
For a surface with 150 atoms
#SBATCH --nodes=6
#SBATCH --ntasks-per-node=32
and others.
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=32
Is this amount sufficient for calculation or should it be changed?
Are there any special regularity values of these for surfaces with 100-200 atoms?
For example, for a surface with 100 atoms
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=32
For a surface with 150 atoms
#SBATCH --nodes=6
#SBATCH --ntasks-per-node=32
and others.