GW tutorial on HPC: Difference between revisions
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(Created page with "This tutorial takes you through the entirety of a GW calculation for monolayer MoS2 on a HPC system, covering: * Physical meaning of the computed quantities * Input file description * 2D-system specific information * Parameter convergence * Parallel strategies * GPU calculation * Full GW band structure The results of this tutorial, as well as the cluster submission scripts needed, are provided as an example for the VEGA cluster. Remember to adapt your submission script...") |
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* Full GW band structure | * Full GW band structure | ||
The results of this tutorial, as well as the cluster submission scripts needed, are provided as an example for the VEGA cluster. Remember to adapt your submission scripts and the other cluster-specific instructions to your machine! | The results of this tutorial, as well as the cluster submission scripts needed, are provided as an example for the [https://doc.vega.izum.si/cluster-access/ VEGA] cluster. Remember to adapt your submission scripts and the other cluster-specific instructions to your machine! | ||
The full tutorial can be accessed [https://hackmd.io/@palful/HkU0xblHj here]. | The full tutorial can be accessed '''[https://hackmd.io/@palful/HkU0xblHj here].''' | ||
Revision as of 18:03, 13 February 2023
This tutorial takes you through the entirety of a GW calculation for monolayer MoS2 on a HPC system, covering:
- Physical meaning of the computed quantities
- Input file description
- 2D-system specific information
- Parameter convergence
- Parallel strategies
- GPU calculation
- Full GW band structure
The results of this tutorial, as well as the cluster submission scripts needed, are provided as an example for the VEGA cluster. Remember to adapt your submission scripts and the other cluster-specific instructions to your machine!
The full tutorial can be accessed here.