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BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFT
Description
Describe the bug
When setting calculation = get_pchg
and nspin = 2
, it appears that the spin-down component is not being calculated correctly. This results in the partial charge for spin down being zero across all bands. Furthermore, the cube file name of spin-down component is not correctly set, either.
I will work on a fix for this issue.
Expected behavior
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To Reproduce
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Environment
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Additional Context
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- Expected behavior.
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BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFT