Nguyen Ngoc Ha wrote:
> I can not find where to get Mg-PBE upf potential,
> Does anyone share this PP or give me some advice?
please generate one with this input file (it is in the
CVS version of the pseudppotential library) and report
if it works well
Paolo
&input
atom='Mg',
rel=1,
config='[Ne] 3s2 3p0 3d-1'
iswitch=3,
dft='PBE',
/
&inputp
lloc=2,
pseudotype=2,
nlcc=.true.,
file_pseudopw='Mg.pbe-n-rrkj.UPF',
author='PG'
/
3
3S 1 0 2.00 0.00 2.50 2.50
3P 2 1 0.00 0.00 2.70 2.70
3D 3 2 -2.00 0.25 2.30 2.30
--
Paolo Giannozzi, Democritos and University of Udine, Italy
