[QE-users] generate the pseudopotential

[Lorenzo Paulatto]

Hello,
why do you need a full relativistic pseudo for such a light element? 
Anyway, if you really do, you can just set "rel=2" in the input of any 
norm-conserving pseudopotential for sulfur, There is this kind of 
pseudoptential in the pslibrary of Andrea Dal Corso, it is not generated 
by default, but you can just do it by hand starting from this input 
(which actually comes indirectly from Troullier & Martin):

  &input
    title='S',

    zed=16,
    rel=2,
    config='[Ne] 3s2 3p4 3d-2',
    iswitch=3,
    dft='pbe'
  /
  &inputp
    pseudotype=2,
    file_pseudopw='S.pbe-n-nc-rel.UPF',
    author='TM',
    lloc=2,
    nlcc=.true.,
    tm=.true.
  /
3
3S  1  0  2.00  0.00  1.70  1.70  0.0
3P  2  1  4.00  0.00  1.70  1.70  0.0
3D  3  2  0.00  0.10  1.70  1.70  0.0

Do not forget to properly cite the pslibrary "A. Dal Corso, 
Computational Material Science 95, 337 (2014)."


On 5/12/20 9:29 AM, r zh wrote:
> Dear All:
>    I want to generate the fully relativistic norm-conserving 
> pseudopotentials  of element 'S'  to used to the wannier90 post 
> calcualtion, and some seriously problem happen. Can you sent me such 
> type pseudopotential of S, or tell me how to generate using the code 
> ld1.x involved in quantum expresso?
> 
> A new QE-user
> Zhao Ran
> Phd scholar, SJTU
> 
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-- 
Lorenzo Paulatto - Paris