XPS: Fix inputs for molecules #1013
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If is a molecular structure: * Adds the 'mt' to `ch_scf` in order to treat charged molecular systems * Performs the SCF calculations at Gamma point.
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@mhdzbert thanks for the PR. I fixed the error from pylint. |
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Many thanks @superstar54 |
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superstar54
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Hi @mhdzbert, I set kpoints to [1, 1, 1] for the molecule case, otherwise, the default kpoints from protocol will conflict with the gamma_only.
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Ok, thank you for correcting this. |
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If it is a molecular structure: * Adds the 'mt' to `ch_scf` in order to treat charged molecular systems * Performs the SCF calculations at Gamma point. --------- Co-authored-by: Xing Wang <[email protected]>
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If is a molecular structure:
ch_scfin order to treat charged molecular systems