[Pw_forum] Li pseudopotential

[Elena Redondo]

Dear Lorenzo,
 
Thanks for your e-mail.
I was trying to build the PP as you suggested. According to the paper, it is
a norm-conserving pseudopotential, so, I used the multiple projector scheme
(pseudotype=2). I write below the input:
 
&input
   title='Li',
   zed=3.,
   rel=0,
   iswitch=3,
   config='[He] 2s1 2p0'
   dft='PBE',
 /
 &inputp
   pseudotype=2,
   lloc=1,
   file_pseudopw='Li2.TM',
   zval=3.0,
   tm=.true.,
 /
3
1S  1  0  2.00  0.00  0.80 0.80
2S  2  0  1.00  0.00  1.00 1.00
2P  2  1  0.00  0.05  1.00 1.00

 
But, when generating it, a error message appears: 
 
  Generating local pot.: lloc=1, matching radius rcloc =   1.0000

      Wfc   1S  rcut= 0.800  Estimated cut-off energy=      199.31 Ry
      This function has    0 nodes for 0 < r <    0.800

      Wfc   2S  rcut= 1.001  Estimated cut-off energy=      219.31 Ry
     l=   0 Node at 0.83018037
      This function has    1 nodes for 0 < r <    1.001
     from compute_phi : error #         1
     phi has nodes before r_c
 
I think that it is because the 2s orbital has a node before rc=1.00. But, Yao et al
say they used a cutoff radii of 1.0 for the 2s orbital.
 
They also say that they generated it using the QE package.
 
Thank you very much in advance,
 
Elena
 
Elena Junquera Redondo
 
Facultad de Ciencias
Universidad Complutense de Madrid
 


--- El lun, 16/11/09, Lorenzo Paulatto <paulatto at sissa.it> escribió:


De: Lorenzo Paulatto <paulatto at sissa.it>
Asunto: Re: [Pw_forum] Li pseudopotential
Para: "PWSCF Forum" <pw_forum at pwscf.org>
Fecha: lunes, 16 de noviembre, 2009 10:09


Replying to message "[Pw_forum] Li pseudopotential" from Elena Redondo  
(16/11/09):
> PBE norm-conserving pseudopotential for Li
> ...
> It includes 1s,2s and 2p in the valence with small core radius of  
> 0.8,1.0 and 1.0.
> Any information would be appreciated.

Dear Elena, what you have should be all you need to regenerate it. Just  
take file atomic_doc/pseudo_library/PBE/SR/H.pbe-rrkjus.in in QE, adapt it  
to Lithium and change the radii to suit your needs.

If you have any problem, ghost states or similar please ask again.

best regards



-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***
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