Computer Lab: Difference between revisions
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==OpenMX input files== | ==OpenMX input files== | ||
*[https://t-ozaki.issp.u-tokyo.ac.jp/lectures-2023/OpenMX-2.pdf Structure of OpenMX input files explained] | |||
*[https://pranabdas.github.io/openmx/silicon/ Band structure of Si] | *[https://pranabdas.github.io/openmx/silicon/ Band structure of Si] | ||
*[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] | ||
*[https://pranabdas.github.io/openmx/dft-u Density of states of NiO via DFT vs. DFT+ U] | *[https://pranabdas.github.io/openmx/dft-u Density of states of NiO via DFT vs. DFT+ U] | ||
Revision as of 10:12, 17 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.in > material.out
VASP input files
- H2O relaxation using VASP
- H2O vibrations using VASP
- Band structure of graphene
- Band structure of NiO
