Bug: nspin=4
not working with device=gpu
#5306
Labels
Bugs (Exclude input and output)
Bugs that only solvable with sufficient knowledge of DFT
GPU & DCU & HPC
GPU and DCU and HPC related any issues
non-collinear+SOC
Issues related to SOC
Describe the bug
When setting
device=gpu
, thenspin=4
calculations result in an error (see log below).Upon further testing, it appears that the issue is not related to the
ks_solver
itself, asdevice=cpu
withks_solver=cusolver
works correctly. The problem seems to stem from <GPU grid integration> rather than the solver.Expected behavior
Setting
device=cpu
works well.To Reproduce
device=gpu
andnspin=4
for any SCF calculation.Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
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