'spin dipole' calculation

[Xiaoming Wang]

Hello,

I'm wondering how to set up the input to calculate and output the 'spin dipole', i.e., <nk | \sigma |mk>?

Best,
Xiaoming

[Daniele Varsano]

Dear Xiaoming,

can you be more explicit on what you would like to calculate?

Best,
Daniele

[Xiaoming Wang]

Hi Daniele,

I'd like to calculate <vk | sigma | ck >, where v, c for valence and conduction bands, and sigma is the pauli matrix. I think it is implemented in DIPOLE_spin_magnetization.F but don't know how to set up the input.

Best,
Xiaoming

[Davide Sangalli]

The variable Dipcomputed should do the job.

Code: Select all

DipComputed="Spin"     #    '[DIP] [default R P V; extra P2 Spin Orb]'

Best,
D.

P.S.: Please notice that the Orb option is probably not working.