[Pw_forum] Specify the states to be pseudized

[naivebamboo Huang]

Dear PWscf users,
       This is my first time to use pseudopotential DFT.  I downloaded the 
PBE pseudopotential for Bi from abinit website and tried to convert it to 
UPF format. When I run fhi2upf.x, I was asked to input "label, occupancy" . 
I don't know how to do that because I know little about the details of 
pseudopotential.  The 83-Bi.GGA.ini for FHI code is attached at the end of 
this mail.
      Would anyone please tell me how to choose "label, occupancy" (4 
wavefunctions) from the .ini file? The output of FHI code also have the 
following comments:
   bismuth, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof 
(1996), l= 0 local
   83.000  5.000    011001              zatom,zion,pspdat
   6        11    3   0    569     0       
pspcod,pspxc,lmax,lloc,mmax,r2well
  6.691  1.000  0.000                 rchrg, fchrg, qchrg

Another related question is how to specify the states to be pseudized in 
ld1.x.
Label   N   L    Occupancy   energy   Ecut   US Rcut
Can I specify all of these parameter according to the .ini file of fhi98pp? 
If I don't have the .ini file, how can I specify them?  (that is, how to 
determine which state shoud be pseudized and how to specify the values of 
energy, Ecut and US Rcut?)


Thanks very much

Baoling Huang


83.00 13 2 6 1.30 : z nc nv
    1  0   2.00      : n  l   f
    2  0   2.00
    2  1   6.00
    3  0   2.00
    3  1   6.00
    3  2  10.00
    4  0   2.00
    4  1   6.00
    4  2  10.00
    4  3  14.00
    5  0   2.00
    5  1   6.00
    5  2  10.00
    6  0   2.00
    6  1   3.00
3 "t"                  : lmax  s_pp_def
2 0.0 10.00 "t"
0 3.806 0 "t"
1 0.0 0 "t"
3 0.0 0.01 "t"

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