1. Tutorial of Practice #5 - Spin-polarized calculation -
QnMSG
Jae-Hyeon Ko
Yong-Hyun Kim

2. Spin-polarized calculation
1. To run spin-polarized calculation, several parameters should be added as follows:
nspin=1: non spin-polarized calculation
nspin=2: spin-polarized calculation
starting_magnetization(i): starting spin polarization on atomic type ‘i’ in a spin polarized calculation. Values range between -1 to 1.
2. After the parameters (i.e. nspin and starting_magnetization) change, run calculation using pw.x

3. Model structure
O2 molecule
bcc Fe structure

4. Singlet & Triplet O2 1. Singlet oxygen molecule
total magnetization = 0.00 Bohr mag/cell
total energy = Ry
2. triplet oxygen molecule
total magnetization = 2.00 Bohr mag/cell
total energy = Ry

5. bcc Fe 1. non-spin 2. spin total magnetization = 0.00 Bohr mag/cell
total energy = Ry
2. spin
total magnetization = 9.54 Bohr mag/cell
total energy = Ry