[Pw_forum] PPs of Aluminum using ld1 code(including 11 valence electrons)

[Jiayu Dai]

Dear Users,

I met a problem when i tried to construct a NCPP of Al using ld1. In this PP, the
2s and 2p orbitals should be considered as valence orbitals. I used the input file
below, but the generated PP did not work well according to my test for the crystal
constal and bulk modulus for Al crystal. I found the energies of orbitals in PPs
are not equal to the energies of all electron calculation. We can find the
information in the output file of ld1.x:

 n l   nl             e AE (Ry)      e PS (Ry)    De AE-PS (Ry)
 1 0   2S   1( 2.00)     -7.94999     -6.17363     -1.77636
 2 1   2P   1( 6.00)     -5.11868     -3.82463     -1.29405
 2 0   3S   1( 2.00)     -0.56982     -0.49211     -0.07771
 3 1   3P   1( 1.00)     -0.19934     -0.16136     -0.03798

It is shown that the difference is so large. Lorenzo suggested to add more
projectors of 3S and 3P, but the problem seems to be there. So, how can i solve
this problem? Any suggestion is much appreciated.

The input file:
&input
    title='Al',
    zed=13.0,
    rel=1,
    config='[He] 2s2 2p6 3s2 3p1 3d-2'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   nlcc = .true.
   tm = .true. ,
   file_pseudopw='Al.pbe-tm-nc.UPF',
  /
5
2S  1  0  2.00  0.00  2.00  2.00 
2P  2  1  6.00  0.00  2.00  2.00 
3S  2  0  2.00  0.00  2.40  2.40
3P  3  1  1.00  0.00  2.70  2.70
3D  5  2 -2.00  0.25  2.30  2.30 




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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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