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Fix: Abnormal energies in z direction mag for an isotropic magnetic system #3177

Merged
merged 2 commits into from
Nov 9, 2023
Merged

Fix: Abnormal energies in z direction mag for an isotropic magnetic system #3177

merged 2 commits into from
Nov 9, 2023

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hongriTianqi
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@hongriTianqi hongriTianqi commented Nov 8, 2023 •
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Fix #3170

What's changed?

  • GlobalV::DOMAG_Z will always be false in NC and NSPIN=4 case
  • GlobalV::DOMAG will always be true in NC and NSPIN=4 case

@hongriTianqi hongriTianqi changed the title Fix: Abnormal energies in z direction mag for an isotropic magnetic s… Fix: Abnormal energies in z direction mag for an isotropic magnetic system Nov 8, 2023
dyzheng
dyzheng approved these changes Nov 9, 2023
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This PR truns to the original setting: noncolin=1 refer to DOMAG=1 that all magnetization direction will be calculated; noncolin=0 and lspinorb =1 refer to DOMAG_Z=1 that only magnetization along with z-axis will be calculated.

@dyzheng dyzheng merged commit 49c4821 into deepmodeling:develop Nov 9, 2023
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@hongriTianqi hongriTianqi deleted the fixz branch May 10, 2024 07:05
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@dyzheng dyzheng dyzheng approved these changes

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Abnormal energies in z direction for an isotropic magnetic system in non collinear calculation with soc
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