Help!
I am trying to run a scf calculation for an H atom on a LiF(001)
surface. I am using PAW-BLYP pseudopots from the pslibrary.
F.blyp-n-kjpaw_psl.1.0.0.UPF
Li.blyp-s-kjpaw_psl.1.0.0.UPF
H.blyp-kjpaw_psl.1.0.0.UPF
Everything works if I set nspin=1 but, on setting
nspin=2
starting_magnetization(1)=0
starting_magnetization(2)=0
starting_magnetization(3)=1 <-- H species
I get the following error:
Error in routine lsda_functionals (gcc_spin) (3):
not implemented
This error does not occur if I change the pseudopots to PAW-PBESOL.
I am running version 5.1
????
Thanks!
Dr. G. A. Bocan
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