Page 1 of 1
'spin dipole' calculation
Posted: Fri Oct 29, 2021 5:32 pm
by 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
Re: 'spin dipole' calculation
Posted: Mon Nov 01, 2021 9:21 am
by Daniele Varsano
Dear Xiaoming,
can you be more explicit on what you would like to calculate?
Best,
Daniele
Re: 'spin dipole' calculation
Posted: Mon Nov 01, 2021 3:11 pm
by 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
Re: 'spin dipole' calculation
Posted: Tue Nov 02, 2021 9:08 am
by 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.