[Pw_forum] about PWscf PP generation

[Robin H]

thank you for your tips,I'm so careless to make such a stupid mistake.After
trying for many times I 'm encountered the only problem is how to choose a
perfect rc.When I set rc=1.9,in the pseudo_run there is a warning like this:
WARNING! Expected number of nodes:   1=     3-  1-  1, number of nodes
found:  0.
       Setting wfc to zero for this iteration.
       (This warning will only be printed once per wavefunction)
       Zero norm: self consistency problem; state:  5 (l=  1, j=0.0)
and the generated PP is not very well:
        n l     nl                   e AE (Ry)        e PS (Ry)    De AE-PS
(Ry)
     1 0     5S   1( 2.00)       -2.85985       -3.28355        0.42370
     2 1     5P   1( 6.00)       -1.64629       -1.99138        0.34509
     2 0     6S   1( 2.00)       -0.26736       -0.30023        0.03286
     3 2     5D   1( 1.00)       -0.22479       -0.44003        0.21524
     3 1     6P   1( 0.00)       -0.09835       -0.09835        0.00000

this is my input file :
    &input
    title='La'
    zed=57.
    rel=1,
    config='[Xe] 6s2.00 5d1.00 6p0.00',
    iswitch=3,
    dft='revPBE'
 /
 &inputp
   lloc=1,
   pseudotype=3,
   nlcc=.true.,
   tm=.true.,
   file_pseudopw='La.revPBE.UPF',
 /
5
5D  3  2  1.00    0.00  2.00  2.20
5D  3  2  0.00    0.50  2.00  2.20
5S  1  0  2.00    0.00  2.00  2.20
5S  1  0  0.00    0.50  2.00  2.20
5P  2  1  6.00    0.00  1.90  1.90
 &test
  configts(1)='5s2 5p6 6s2 5d1 6p0',
I 'm not good at PP generation.And maybe I choose an unproper rc,so I can't
get a good result for calculation.You're so kind and so experienced in
solving this kind of problem,hope for your advice.













在 2011年9月4日 下午9:55，GAO Zhe <flux_ray12 at 163.com>写道：

> Of course, since the element Xe already has 5s2 and 5p2~ you can change
> parameter "config" like: '[Xe] 5d1 6s1.5 6p0.5'
> --
> GAO Zhe
> CMC Lab, MSE, SNU, Seoul, S.Korea
>
> At 2011-09-04 20:37:09,"Robin H" <robinshy at gmail.com> wrote:
>
> Hello everyone, I used revisedPBE to generate  PWscf  PP of La atom.But for
> the first time I met a mistake like this
>   Program LD1 v.4.3.1        starts on  4Sep2011 at 19:53:36
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>
> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
>      Parallel version (MPI), running on     1 processors
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from el_config : error #        12
>      wavefunction 5S found too many times
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> [unset]: aborting job:
> application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
> since the input is like this
>  &input
>     title='La'
>     zed=57.
>     rel=1,
>     config='[Xe] 5s2.00 5p6.00 6s2.00 5d1.00',
>     iswitch=3,
>     dft='revPBE'
>  /
>  &inputp
>    lloc=1,
>    pseudotype=3,
>    nlcc=.true.,
>    tm=.true.,
>    file_pseudopw='La.revPBE.UPF',
>  /
> 5
> 5D  3  2  1.00   0.00  2.20  2.20
> 5D  3  2  0.00   0.05  2.20  2.20
> 6S  1  0  2.00   0.00  2.20  2.20
> 6S  1  0  0.00   0.05  2.20  2.20
> 5P  2  1  6.00   0.00  2.20  2.00
>  Is there anything wrong in my electric configuration of La?
> as I changed like this :
> &input
>     title='La'
>     zed=57.
>     rel=1,
>     config='[Xe] 5s2.00 5p6.00 6s1.50 5d1.00 6p0.50',
>     iswitch=3,
>     dft='revPBE'
>  /
>  &inputp
>    lloc=1,
>    pseudotype=3,
>    nlcc=.true.,
>    tm=.true.,
>    file_pseudopw='La.revPBE.UPF',
>  /
> 5
> 5S  1  0  2.00   0.00  2.20  2.20
> 5P  2  1  6.00   0.00  2.20  2.20
> 5D  3  2  1.00   0.00  2.20  2.20
> 6S  1  0  1.50   0.00  2.20  2.20
> 6P  2  1  0.50   0.00  2.20  2.00
> the error is still exist like the fomer.what's the error suggest ?I'm
> wondered that how to write the list of states following the namelist of
> &inputp.I tried to find some information in the reference of PWscf to make
> me clear,but this part seemed  hard to understand,hope everyone who is
> sophisticated at PP generation to give me some tips, I'm appreciated.
>
>
>
>
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