Computer Lab: Difference between revisions
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*NiO using OpenMX: [[Media:Hands-On-NiO.pdf|PDF]], [[Media:NiO.zip|files]] | *NiO using OpenMX: [[Media:Hands-On-NiO.pdf|PDF]], [[Media:NiO.zip|files]] | ||
*[https://pranabdas.github.io/openmx/convergence Testing convergence in kinetic energy cutoff, k-grid density and lattice constant] | *[https://pranabdas.github.io/openmx/convergence Testing convergence in kinetic energy cutoff, k-grid density and lattice constant] | ||
==Q-Chem input files== | |||
*Molecules via Q-Chem: PDF, files. | |||
Revision as of 20:30, 19 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.
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
Q-Chem input files
- Molecules via Q-Chem: PDF, files.
