Computer Lab: Difference between revisions
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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. | 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. | ||
==Databases== | |||
*[https://next-gen.materialsproject.org/ Materials Project] | |||
*[https://oqmd.org/ Open Quantum Materials Database] | |||
==VASP input files== | ==VASP input files== | ||
Revision as of 09:04, 20 August 2024
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.
Databases
VASP input files
- H2O relaxation using VASP: PDF, files
- H2O vibrations using VASP: PDF, files
- Band structure of graphene: PDF, files
- Band structure of NiO: PDF, files
OpenMX input files
- Structure of OpenMX input files explained
- Silicon using OpenMX: PDF, files
- Magnons in Fe using OpenMX: PDF, files
- NiO using OpenMX: PDF, files
- Testing convergence in kinetic energy cutoff, k-grid density and lattice constant
