[Pw_forum] Pseudopotential for Mg-PBE in upf file

[Paolo Giannozzi]

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