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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,


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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