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* Create soc.md * Update docs/advanced/scf/soc.md Co-authored-by: Chun Cai <amoycaic@gmail.com>
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## SOC Effects | ||
### SOC | ||
`lspinorb` is used for control whether or not SOC(spin-orbit coupling) effects should be considered. | ||
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Both `basis_type=pw` and `basis_type=lcao` support `scf` and `nscf` calculation with SOC effects. | ||
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Atomic forces and cell stresses can not be calculated with SOC effects yet. | ||
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### Pseudopotentials and Numerical Atomic Orbitals | ||
For Norm-Conserving pseudopotentials, there are differences between SOC version and non-SOC version. | ||
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Please check your pseudopotential files before calculating. | ||
In `PP_HEADER` part, keyword `has_so=1` and `relativistic="full"` refer to SOC effects have been considered, | ||
which would lead to different `PP_NONLOCAL` and `PP_PSWFC` parts. | ||
Please be careful that `relativistic="full"` version can be used for SOC or non-SOC calculation, but `relativistic="scalar"` version only can be used for non-SOC calculation. | ||
When full-relativistic pseudopotential is used for non-SOC calculation, ABACUS will automatically transform it to scalar-relativistic version. | ||
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Numerical atomic orbitals in ABACUS are unrelated with spin, and same orbital file can be used for SOC and non-SOC calculation. | ||
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### Partial-relativistic SOC Effect | ||
Sometimes, for some real materials, both scalar-relativistic and full-relativistic can not describe the exact spin-orbit coupling. | ||
Artificial modulation can help for these cases. | ||
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`soc_lambda`, which has value range [0.0, 1.0] , is used for modulate SOC effect. | ||
In particular, `soc_lambda 0.0` refers to scalar-relativistic case and `soc_lambda 1.0` refers to full-relativistic case. |