Dear users,
To generate non-spin polarized
PBE pseudopotential by the atom utility, I use the following
input:
================================================
pe Oxygen
tm2 0.0
O pb
0.0 0.0 0.0 0.0 0.0 0.0
1 4
2 0 2.00 0.00
2 1 4.00 0.00
3 2 0.00 0.00
4 3 0.00 0.00
1.25 1.25 1.25 1.25 0.00 1.50
===================================================
Now I wish to know what to change on line 3 to get spin
polarized/relativistic.
Should "pb" on line 3 be replaced with "pbs" or "rp"? For example for the LDA
Ceperly-Alder parametrization, NSP and SP would correspond to ca and cas
respectively
on line 3.
Secondly, I would like to know the correct way to I run SP and NSP
calculations
for the same system:
(a) do I use one pseudopotential for the both calculations?
OR
(B) for each calculation I use the corresponding pseudo-potential,
that is, SP pseudo for SP calculations and NSP pseudo for NSP calculations.
Thank you.
J. A.
