Spin-polarization and SOC

Spin-polarization and SOC#

Non-spin-polarized Calculations#

Setting of “nspin 1” in INPUT file means calculation with non-polarized spin. In this case, electrons with spin up and spin down have same occupations at every energy states, weights of bands per k point would be double.

Collinear Spin Polarized Calculations#

Setting of “nspin 2” in INPUT file means calculation with polarized spin along z-axis. In this case, electrons with spin up and spin down will be calculated respectively, number of k points would be doubled. Potential of electron and charge density will separate to spin-up case and spin-down case.

Magnetic moment Settings in STRU files are not ignored until “nspin 2” is set in INPUT file

When “nspin 2” is set, the screen output file will contain magnetic moment information. e.g.

 ITER   TMAG      AMAG      ETOT(eV)       EDIFF(eV)      DRHO       TIME(s)    
 GE1    4.16e+00  4.36e+00  -6.440173e+03  0.000000e+00   6.516e-02  1.973e+01

where “TMAG” refers to total magnetization and “AMAG” refers to average magnetization. For more detailed orbital magnetic moment information, please use Mulliken charge analysis.

Constraint DFT for collinear spin polarized calculations#

For some special need, there are two method to constrain electronic spin.

  1. “ocp” and “ocp_set” If “ocp=1” and “ocp_set” is set in INPUT file, the occupations of states would be fixed by “ocp_set”, this method is often used for excited states calculation. Be careful that: when “nspin=1”, spin-up and spin-down electrons will both be set, and when “nspin=2”, you should set spin-up and spin-down respectively.

  2. “nupdown” If “nupdown” is set to non-zero, number of spin-up and spin-down electrons will be fixed, and Fermi energy level will split to E_Fermi_up and E_Fermi_down. By the way, total magnetization will also be fixed, and will be the value of “nupdown”.

Noncollinear Spin Polarized Calculations#

The spin non-collinear polarization calculation corresponds to setting “noncolin 1”, in which case the coupling between spin up and spin down will be taken into account. In this case, nspin is automatically set to 4, which is usually not required to be specified manually. The weight of each band will not change, but the number of occupied states will be double. If the nbands parameter is set manually, it is generally set to twice what it would be when nspin<4.

In general, non-collinear magnetic moment settings are often used in calculations considering SOC effects. When “lspinorb 1” in INPUT file, “nspin” is also automatically set to 4.

Note: different settings for “noncolin” and “lspinorb” correspond to different calculations:

noncolin

lspinorb

nspin

Effect

When to Use

0

0

<4

No non-collinear magnetism, no SOC

Standard collinear spin-polarized or non-spin-polarized calculations

0

0

4

Same as above, but larger calculation

Not recommended - wastes computational resources

1

0

4

Non-collinear magnetism WITHOUT SOC

Systems with complex magnetic structures (e.g., spin spirals, frustrated magnets) where SOC is negligible

0

1

4

SOC WITH z-axis magnetism only

Non-magnetic materials with SOC (e.g., semiconductors with band splitting), or magnetic materials where magnetism is along z-axis

1

1

4

Both SOC AND non-collinear magnetism

Heavy-element magnetic materials where both SOC and non-collinear magnetism are important (e.g., magnetic anisotropy, Dzyaloshinskii-Moriya interaction)

Special case: noncolin=0, lspinorb=1 is commonly used for non-magnetic materials with SOC effects (e.g., topological insulators, semiconductors with spin-orbit splitting). In this case, the magnetization is NOT automatically set, implying no magnetic moments in the system.

For the continuation job#

  • Continuation job for “nspin 1” need file “SPIN1_CHG.cube” which is generated by setting “out_chg=1” in task before. By setting “init_chg file” in new job’s INPUT file, charge density will start from file but not atomic.

  • Continuation job for “nspin 2” need files “SPIN1_CHG.cube” and “SPIN2_CHG.cube” which are generated by “out_chg 1” with “nspin 2”, and refer to spin-up and spin-down charge densities respectively. It should be note that reading “SPIN1_CHG.cube” only for the continuation target magnetic moment job is not supported now.

  • Continuation job for “nspin 4” need files “SPIN%s_CHG.cube”, where %s in {1,2,3,4}, which are generated by “out_chg 1” with any variable setting leading to ‘nspin’=4, and refer to charge densities in Pauli spin matrixes. It should be note that reading charge density files printing by ‘nspin’=2 case is supported, which means only \(\sigma_{tot}\) and \(\sigma_{z}\) are read.

SOC Effects#

SOC#

lspinorb is used for control whether or not SOC(spin-orbit coupling) effects should be considered.

Both basis_type=pw and basis_type=lcao support scf and nscf calculation with SOC effects.

Atomic forces and cell stresses can be calculated with SOC effects (supported since ABACUS v3.9.0).

Pseudopotentials and Numerical Atomic Orbitals#

For Norm-Conserving pseudopotentials, there are differences between SOC version and non-SOC version.

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.

Numerical atomic orbitals in ABACUS are unrelated with spin, and same orbital file can be used for SOC and non-SOC calculation.

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.

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.

Pseudopotential Requirements for SOC#

When performing SOC calculations (lspinorb=1), specific pseudopotential requirements must be met:

Checking Pseudopotential Files#

In the UPF (Unified Pseudopotential Format) file header (PP_HEADER section), look for:

  • has_so="T" or has_so="1": Indicates SOC information is included

  • relativistic="full": Indicates full-relativistic pseudopotential

Example from a full-relativistic UPF file:

<PP_HEADER
   ...
   relativistic="full"
   has_so="T"
   ...
/>

Pseudopotential Usage Rules#

  1. For SOC calculations (lspinorb=1):

    • MUST use full-relativistic pseudopotentials with has_so=true

    • Code will terminate with error: “no soc upf used for lspinorb calculation” if scalar-relativistic PP is used

  2. For non-SOC calculations (lspinorb=0):

    • Can use either scalar-relativistic or full-relativistic pseudopotentials

    • If full-relativistic PP is used, ABACUS automatically transforms it to scalar-relativistic version

  3. For ultrasoft pseudopotentials (USPP):

    • Full-relativistic USPP requires lspinorb=true

    • Code will show warning: “FR-USPP please use lspinorb=.true.” if this requirement is not met

Where to Find SOC Pseudopotentials#

Automatic Parameter Settings#

When using SOC or non-collinear calculations, ABACUS automatically adjusts several parameters:

When lspinorb=true:#

  1. nspin: Automatically set to 4 (noncollinear spin representation)

  2. Symmetry: Automatically disabled (symm_flag=-1) because SOC breaks inversion symmetry

  3. Magnetization: NOT automatically set when noncolin=0 (implies non-magnetic material with SOC)

When noncolin=true:#

  1. nspin: Automatically set to 4

  2. npol: Set to 2 (wave function has two spinor components)

  3. Magnetization: Automatically set if user provides zero values (unless lspinorb=1 and noncolin=0)

Important Notes:#

  • You do NOT need to manually set nspin=4 when using lspinorb=1 or noncolin=1

  • Symmetry operations are incompatible with SOC, so they are automatically turned off

  • For lspinorb=1, noncolin=0: This is a special case for non-magnetic materials with SOC, where magnetization is not initialized

Common Errors and Solutions#

Error: “no soc upf used for lspinorb calculation”#

Cause: Using scalar-relativistic pseudopotentials with lspinorb=1

Solution: Download and use full-relativistic pseudopotentials with has_so=true. Check the UPF file header to verify relativistic="full" and has_so="T".

Error: “nspin=4(soc or noncollinear-spin) does not support gamma only calculation”#

Cause: Trying to use gamma_only=true with lspinorb=1 or noncolin=1

Solution: Set gamma_only=false or gamma_only=0 in your INPUT file. SOC and non-collinear calculations require k-point sampling beyond the gamma point.

Warning: “FR-USPP please use lspinorb=.true.”#

Cause: Using full-relativistic ultrasoft pseudopotentials without enabling SOC

Solution: Set lspinorb=true in your INPUT file, or switch to scalar-relativistic USPP if SOC is not needed.

Issue: Forces or stresses not calculated#

Note: This issue has been resolved. Atomic forces and cell stresses can now be calculated with SOC effects (supported since ABACUS v3.9.0).

If you are using an older version of ABACUS (before v3.9.0), force and stress calculations with SOC were not supported. Please upgrade to the latest version to use this feature.

INPUT File Examples#

Example 1: SOC without Non-collinear Magnetism#

For non-magnetic materials with SOC (e.g., GaAs, topological insulators):

INPUT_PARAMETERS
calculation         scf
basis_type          pw
ecutwfc             50
lspinorb            1        # Enable SOC
noncolin            0        # No non-collinear magnetism
# nspin will be automatically set to 4
# symmetry will be automatically disabled

Example 2: Non-collinear Magnetism without SOC#

For systems with complex magnetic structures but negligible SOC:

INPUT_PARAMETERS
calculation         scf
basis_type          lcao
lspinorb            0        # No SOC
noncolin            1        # Enable non-collinear magnetism
# nspin will be automatically set to 4
# Magnetization directions should be specified in STRU file

Example 3: Both SOC and Non-collinear Magnetism#

For heavy-element magnetic materials (e.g., Fe with SOC, materials with DMI):

INPUT_PARAMETERS
calculation         scf
basis_type          pw
ecutwfc             60
lspinorb            1        # Enable SOC
noncolin            1        # Enable non-collinear magnetism
# nspin will be automatically set to 4
# symmetry will be automatically disabled
# Magnetization directions should be specified in STRU file

Example 4: Partial-relativistic SOC#

For fine-tuning SOC strength:

INPUT_PARAMETERS
calculation         scf
basis_type          pw
ecutwfc             50
lspinorb            1        # Enable SOC
soc_lambda          0.5      # 50% SOC strength
# Useful when full SOC overestimates or underestimates experimental results