Open Shell Molecular Solid
Posted: Wed Jun 18, 2014 9:29 am
Dear Davide,
For spin polarized calculation in Quantum Espresso, QE and later Yambo need a value for starting_magnetization.
My question is how to determine this value for an open shell molecular solid ?
Will starting_magnetization then be the sum of the net magnetization of each molecular species in the unit cell (or to say it differently starting_magnetization = net magnetization of the unit cell ) ?
Bests
Vito
For spin polarized calculation in Quantum Espresso, QE and later Yambo need a value for starting_magnetization.
My question is how to determine this value for an open shell molecular solid ?
Will starting_magnetization then be the sum of the net magnetization of each molecular species in the unit cell (or to say it differently starting_magnetization = net magnetization of the unit cell ) ?
Bests
Vito