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Problems encountered in DFT+U+noncollinear spin calculation of NSCF or SCF #5899

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GRCaaaa opened this issue Feb 14, 2025 · 0 comments
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non-collinear/SOC Issues related to SOC

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@GRCaaaa
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GRCaaaa commented Feb 14, 2025

Describe the bug

Segmentation Fault
something wrong in function:hamilt::DeltaSpin<hamilt::OperatorLCAO<std::complex, std::complex > >::cal_pre_HR()

The program running file as follows
slurm-nscf_out.txt
slurm-scf_out.txt

Expected behavior

No response

To Reproduce

my input and STRU. The oribitals and pseudopotential files are from https://github.com/mailhexu/TB2J_examples/tree/master/Abacus/CrI3/DFT

STRU.txt

INPUT_scf.txt

INPUT_nscf.txt

Environment

No response

Additional Context

If there is no DFT+U option, simply considering nonlinearity will not lead to this problem

INPUT_scf_nou.txt

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@mohanchen mohanchen added the non-collinear/SOC Issues related to SOC label Feb 18, 2025
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