[QE-users] Norm Conserving Pseudopotential - For Tungsten (W) - LDA

[BARRETEAU Cyrille]

Hi

Look at dojo pseudo you might find what you need.

http://www.pseudo-dojo.org/

good luck..
Cyrille

========================
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email:     cyrille.barreteau at cea.fr
Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
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________________________________
De : users [users-bounces at lists.quantum-espresso.org] de la part de Gopalan, Sanjay [Sanjay.Gopalan at utdallas.edu]
Envoyé : lundi 1 avril 2019 22:42
À : users at lists.quantum-espresso.org; developers at lists.quantum-espresso.org
Objet : [QE-users] Norm Conserving Pseudopotential - For Tungsten (W) - LDA


Dear all,


I have been trying to get a fully relativistic Norm Conserving LDA pseudopotential for Tungsten(W). The pslibrary versions 1.0.0 and 0.3.1 does not have for Tungsten(W). The pseudopotentials generated from abinit and SG15 by D. R. Hamann contains only PBE. Can anyone give me a link to get the NC LDA pseduopotentials for W?


Or I can generate the pseudopotential with ld1.x with the input file below but I am missing some element-specific parameter marked as '?'


 &input
   title='W',
   zed=74.0,
   rel=2,
   config='[Xe] 4f14 5d5.0 6s1 6p0',
   iswitch=3,
   dft='LDA'
 /
 &inputp
   pseudotype=2,
   file_pseudopw='W.rel-pz-n-nc.UPF',
   lloc=0,
   nlcc=.true.,
   tm=.true.
 /
3
5P  2  1  0.00  0.00  ? ? 0.0
4D  3  2  5.00  0.00  ? ?  0.0
5S  1  0  1.00  0.00  ? ? 0.0

I would like to know the values in place of '?' and how to get that?

Thank you
Sanjay Gopalan

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