[Pw_forum] Help on converting from fhi to UPF form!

[shangy]

Dear all:
   Some input confused me when I used the fhi2upf.x to converter some
pseudopotentials (from ABINIT FHI form) to UPF form. Take Ge as example, the
header information of 32-Ge.GGA.fhi are
----------------------------------
germanium, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 0 local
 32.000  4.000    011001
zatom,zion,pspdat
   6        11    3   0    529     0
pspcod,pspxc,lmax,lloc,mmax,r2well
  0.000  0.000  0.000                 rchrg, fchrg,
qchrg
-----------------------------------
One may note that Ge has 4 valence and the LMAX=3(F) and LOC=0(S). When I
run the fhi2upf.x, it asked the "Wavefunction label and occupancy". I know
the circle is controlled by nwfs=LMAX+1, so it seems that there are 4
wavefunction to be inputted. However, the only 4 valences are not enough to
feed them. I tried it like this
---------------------
Wavefunction # 1: label, occupancy > 4s 2
Wavefunction # 2: label, occupancy > 4p 2
Wavefunction # 3: label, occupancy > 4d 0
Wavefunction # 4: label, occupancy > 4f 0
---------------------
but I don't know if it is right?

I searched some related information in the maillist, it indicated another
input may like this
---------------------
Wavefunction # 1: label, occupancy > 3p 6
Wavefunction # 2: label, occupancy > 3d 10
Wavefunction # 3: label, occupancy > 4s 2
Wavefunction # 4: label, occupancy > 4p 2
--------------------
However, it conflict with the 4 valence in this case. Additionally, how to
determine the wavefunction order? According to their energy level and from
inner to outer? If it is, it seems 4s is lower than 3d and it should be
------------------
Wavefunction # 1: label, occupancy > 3p 6
Wavefunction # 2: label, occupancy > 4s 2
Wavefunction # 3: label, occupancy > 3d 10
Wavefunction # 4: label, occupancy > 4p 2
------------------

I don't know which input is right and how to clear the above problems. Could
someone lighten me? Any ideas are appreciated!
Thanks in advance!
Best regards!
shangy

Graduate unversity of Chinese academy of sciences
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