Computer Lab

Basic Unix

• Hands-on Linux Introduction
• How to submit parallel jobs over 16 cores of keldysh:

mpirun -np 16 openmx material.in > material.out

VASP input files

• Hands-on H₂O relaxation using VASP
• Hands-on H₂O vibration using VASP
• Band structure of graphene
• Band structure of NiO

OpenMX input files

• Band structure of Si
• Testing convergence in kinetic energy cutoff, k-grid density and lattice constant
• Density of states of NiO via DFT vs. DFT+ U