Computer Lab: Difference between revisions
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==Pre- and post-processing== | ==Pre- and post-processing== | ||
*[https://wiki.fysik.dtu.dk/ase/ Atomistic Simulation Environment] | *[https://wiki.fysik.dtu.dk/ase/ Atomistic Simulation Environment] | ||
*[https://tb2j.readthedocs.io/en/latest/# TB2J for automatic computation of magnetic interaction parameters] | *[https://tb2j.readthedocs.io/en/latest/# TB2J for automatic computation of magnetic interaction parameters from OpenMX produced DFT Hamiltonian] | ||
==VASP input files== | ==VASP input files== | ||
Revision as of 17:08, 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
Pre- and post-processing
- Atomistic Simulation Environment
- TB2J for automatic computation of magnetic interaction parameters from OpenMX produced DFT Hamiltonian
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
