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
No response
To Reproduce
No response
Environment
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Additional Context
No response
Task list for Issue attackers (only for developers)
Describe the bug
When setting
calculation = get_pchgandnspin = 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
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)