PwBandsWorkChain: Fix nbnd for spin-polarised calculations
#875
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When running spin-polarised calculations (`nspin != 2`) with the `PwBandsWorkChain` and providing an `nbands_factor`, the number of bands should _not_ be doubled, since QE doubles the number of treated k-points instead. Here we fix the `PwBandsWorkChain` by removing the `nspin_factor` from the equations to determine the number of bands for the `bands` calculation in the work chain.
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Thanks @sphuber! Fixed in the final commit message. |
bastonero
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Apr 5, 2023
When running spin-polarised calculations (`nspin >= 2`) with the `PwBandsWorkChain` and providing an `nbands_factor`, the number of bands should _not_ be doubled, since QE doubles the number of treated k-points instead. Here we fix the `PwBandsWorkChain` by removing the `nspin_factor` from the equations to determine the number of bands for the `bands` calculation in the work chain.
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Fixes #874
When running spin-polarised calculations (
nspin != 2) with thePwBandsWorkChainand providing annbands_factor, the number of bands should not be doubled, since QE doubles the number of treated k-points instead.Here we fix the
PwBandsWorkChainby removing thenspin_factorfrom the equations to determine the number of bands for thebandscalculation in the work chain.