paw+gw with spin-orbit [SOLVED]
Posted: Fri May 31, 2013 7:18 pm
Is it possible to include spin-orbit coupling in GW calculations? I tried pawspnorb 1 but the screening calculation stopped with
which I sort of expected because as far I know spin-dependent self-energy isn't implemented yet. However, is it possible to "use the vector part of the pseudopotential to treat spin–orbit as a perturbation on top of the GW results" like they do in Malone et al., J. Phys.: Condens. Matter 25, 105503 (2013), except with PAW datasets? Or is there some other way to include SO coupling?
Code: Select all
chkint_prt: ERROR -
Context : the value of the variable ecut is 16.
The value of the input variable nspinor is 2, while it must be
equal to 1
Action : you should change the input variables nspinor or ecut.
chkint_prt: ERROR -
Context : the value of the variable ecut is 16.
The value of the input variable nspinor is 2, while it must be
equal to 1
Action : you should change the input variables nspinor or ecut.
Subroutine Unknown:0:ERROR
chkinp: ERROR -
Checking consistency of input data against itself gave 1 inconsistencies.
Subroutine Unknown:0:ERROR
which I sort of expected because as far I know spin-dependent self-energy isn't implemented yet. However, is it possible to "use the vector part of the pseudopotential to treat spin–orbit as a perturbation on top of the GW results" like they do in Malone et al., J. Phys.: Condens. Matter 25, 105503 (2013), except with PAW datasets? Or is there some other way to include SO coupling?