Computer Lab

Basic Unix

• Hands-on Linux Introduction
• How to submit parallel VASP jobs over 4 cores of keldysh:

$ module load vasp/5.4.4-intel-2023
$ mpirun -n 4 vasp_std

• How to submit parallel openmx jobs over 16 cores of keldysh:

$ module load openmx
$ mpirun -np 16 openmx material.dat -nt 4 > material.std

Note that OpenMX has hybrid MPI/OpenMP parallelization, so nt specifies the number of threads in each process managed by MPI. If '-nt' is not specified, then the number of threads is set to 1, which corresponds to the flat MPI parallelization.

VASP input files

• H₂O relaxation using VASP
  • relaxation
• H₂O vibrations using VASP
  • vibration
• Band structure of graphene
  • graphene
• Band structure of NiO
  • NiO

OpenMX input files

• Magnons in Fe using OpenMX

• Structure of OpenMX input files explained
• 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