[Pw_forum] about PWscf PP generation

[GAO Zhe]

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);
          URLhttp://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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