[Pw_forum] Generating pseudopotentials

Mu, Sai mus1 at ornl.gov
Sun Jan 3 19:27:38 CET 2016


Dear QE users,
I want to generate PBE pseudopotential for Cr using rrkj method. The input is as follows. However, the generated s, p wave functions have a node.
Could someone give me suggestions how to modify the input to get reasonable wave functions?
Best regards,
Sai

 &input
   title='Cr',
   zed=24.,
   rel=1,
   config='[Ar] 4s1.0 3d5.0 4p0',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   pseudotype=3,
   file_pseudopw='Cr.pbe-rrkjus.UPF',
   lloc=-1,
   rcloc=1.8,
   which_augfun='PSQ',
   rmatch_augfun=0.68,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=0.6,
   tm=.true.
 /
6
3S  1  0  0.00  2.00  1.10  1.30  0.0
4S  2  0  1.00  0.00  0.80  1.40  0.0
3P  2  1  0.00  6.00  1.00  1.30  0.0
4P  3  1  0.00  0.00  1.00  1.60  0.0
3D  3  2  5.00  0.00  1.40  2.00  0.0
3D  3  2  0.00 -0.05  1.40  2.00  0.0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160103/2a802b37/attachment.html>


More information about the users mailing list