Computer Lab: Difference between revisions
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==VASP input files== | ==VASP input files== | ||
*[https://wiki.physics.udel.edu/wiki_cmpb/images/c/c3/Dft_hand_on_h2o_relaxation.pdf H<sub>2</sub>O relaxation using VASP] | *[https://wiki.physics.udel.edu/wiki_cmpb/images/c/c3/Dft_hand_on_h2o_relaxation.pdf H<sub>2</sub>O relaxation using VASP] | ||
**[[Media:H2O_relaxation.zip|relaxation]] | |||
*[https://wiki.physics.udel.edu/wiki_cmpb/images/e/e0/Dft_hand_on_h2o_vibration.pdf H<sub>2</sub>O vibrations using VASP] | *[https://wiki.physics.udel.edu/wiki_cmpb/images/e/e0/Dft_hand_on_h2o_vibration.pdf H<sub>2</sub>O vibrations using VASP] | ||
**[[Media:H2O_vibration.zip|vibration]] | |||
*[https://wiki.physics.udel.edu/wiki_cmpb/images/9/9a/Dft_hand_on_graphene.pdf Band structure of graphene] | *[https://wiki.physics.udel.edu/wiki_cmpb/images/9/9a/Dft_hand_on_graphene.pdf Band structure of graphene] | ||
*[[Media:Graphene_files.zip|graphene]] | |||
*[https://wiki.physics.udel.edu/wiki_cmpb/images/6/6b/Dft_hand_on_nio.pdf Band structure of NiO] | *[https://wiki.physics.udel.edu/wiki_cmpb/images/6/6b/Dft_hand_on_nio.pdf Band structure of NiO] | ||
==OpenMX input files== | ==OpenMX input files== | ||
Revision as of 09:49, 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
- graphene
- Band structure of NiO
