Magnetic properties

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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

The variable nspin takes values 1 or 2

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.

An example where nspin=2 is used can be found in tests/104PWAF_magnetic/.

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