[Pw_forum] Zn PP problem

[Andres Botello]

Dear all,

I'm trying to generate a NC pseudopotential for Zinc as described in *PRB 62
8802 (2000) *using ld1.x. However, I get a "too many nodes" message, when
there are not nodes.
I've read in previous posts that changin pseudotype to 1 worked for Ti pp
generation, however, in my case, I get the very same error.

Any help is appreciated.

Regards,
Andrés.

This is my input:

 &input
   title='Zn',
   zed=30.,
   rel=1,
   iswitch=3,
   config = '[Ar] 3d10 4s1.75 4p0.25'
   lsd = 0,
   latt = 0,
   dft='revPBE',
 /
 &inputp
   pseudotype=2,
   lloc=1,
   file_pseudopw='Zn.rel.revPBE.UPF',
 /
3
3D  3  2 10.00  0.00  2.00 2.00
4S  1  0  1.75  0.00  1.10 1.10
4P  2  1  0.25  0.00  1.10 1.10


This is the message I get:

     --------------------- Generating NC pseudopotential
---------------------


      Generating local pot.: lloc=1, matching radius rcloc =   1.1000


      Wfc   3D  rcut= 2.000  Estimated cut-off energy=       58.77 Ry
      This function has    0 nodes for 0 < r <    2.011
     from compute phi : info #        -1
     negative determinant

         2 ld=   3.629293 f2ae  1.223718 faenor  0.031202

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from gener_pseudo : error #         1
     too many nodes
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


-- 
Andrés Rafael Botello Méndez
PhD Student
Advanced Materials Department
IPICyT, Mexico
abotello at ipicyt.edu.mx
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