Computer Lab: Difference between revisions
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*[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 | *[https://pranabdas.github.io/openmx/dft-u Density of states of NiO via DFT vs. DFT+ U] | ||
Revision as of 21:38, 16 August 2024
Basic Unix
- Essential Linux commands
- Hands-on Linux Introduction
- How to submit parallel jobs on keldysh:
mpirun -4
VASP input files
- Hands-on H2O relaxation using VASP
- Hands-on H2O vibration using VASP
- Hands-on Graphene using VASP
- Hands-on NiO using VASP
- H2O
- Graphene
- NiO
