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Manual Pseudopotentials and orbitals Examples

 

4.6.4 Magnetic properties


For spin polarized calculations, the users should turn out the spin option and give an initial magnetism. The input parameter that controls spin options is

 

nspin      2

 

nspin=1, 2
nspin=1, the default value, meaning spin-unpolarized calculation.
nspin=2, collinear spin polarized calculation.

 

Initial magnetic moments are set in the STRU file, in the third line of ‘ATOMIC_POSITIONS’ part. For example,

 

...
ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Si // Element type
0.0 //initial magnetism
2 // number of atoms
...
For each element in the system, users should give their initial magnetism when nspin=2.

 

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