Setting number electrons with spin up and down
Posted: Thu Oct 02, 2014 10:05 pm
Dear All,
How can I start a calculation where the initial difference of spins up-down is 5 without using spinmagntarget?
I have a Mn impurity and abinit starts the calculation with 159 atoms with spin
up and 158 down instead of 161 and 156, respectively.
I am using spinat 0 0 5 and LSDA+U unitary matrix, so the occupations for spin up are all 1 and 0 for down.
Thanks.
How can I start a calculation where the initial difference of spins up-down is 5 without using spinmagntarget?
I have a Mn impurity and abinit starts the calculation with 159 atoms with spin
up and 158 down instead of 161 and 156, respectively.
I am using spinat 0 0 5 and LSDA+U unitary matrix, so the occupations for spin up are all 1 and 0 for down.
Thanks.