[Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

[harshit bharti]

Dear all,

The pseudo wave function that I have produced of the 3d orbital in the
above configuration has a sharp spike in the plot.
My main objective is to remove this spike which I have been unable to do
even upon varying the parameters.

The input file is as follows:

&input

   iswitch=3,
   rlderiv=1.8,
   rel=0,
   zed=14.0,
   config="[Ne] 3s2 3p2 3d0",
   dft='PBE',
/

&inputp

   lloc=2,
   pseudotype=1,
   file_pseudopw='Si.UPF',
   zval=4.0,
   tm=.true.,


/

3
3S 1 0 2.00 0.00 2.20 2.20
3P 2 1 2.00 0.00 2.20 2.20
3D 3 2 0.00 0.00 1.20 2.20

It would be a pleasure if you could look into this problem and give some
suggestions.

Thanking You

Yours sincerely,
Harshit Bharti
Visvesvaraya National Institute of Technology,
Nagpur
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170619/4dbbc9c1/attachment.html>