[Pw_forum] Ga 3d core electrons as valence electrons (fhi2upf)

[Lu Frederic]

Dear PWscf users,

I am very sorry for previous E-mail format which is delivered by WebMail.
 
I have generated Ga 3d PP with FHI98PP, and check by band structure of 
zb GaN with ABINIT. It seems ok. But when I use the same PP files to 
transforms as UPF format, check it with PWscf, I got the wrong band structure.

I have seen before in ABINIT, caused by impropriety of lloc value. I guess it's 
same problem. It is not the problem of Ecut(ecutwfc).

I can't find any variable to set lloc in UPF format. May be it is locate somewhere else?

If someone has experiences to treat Ga 3d as valence electrons with PWscf, 
Would you please to share your some recipes or knowhow ?

Thank you!

=======================================================
Lu Fu-Fa, Doctoral Student, E-mail: g930102 at ccit.edu.tw
Semiconductors Lab., Dept. of Applied Physics
Chung Cheng Institute of Technology (CCIT), Taiwan
=======================================================

Here is my process of FHI2UPF

$ ../bin/fhi2upf
  input PP file in FHI format > 31-Ga-3d-fhil3.cpi
Pseudopotential successfully read
Atom name > Ga
l local > 2
DFT > PW91
Wavefunction # 1: label, occupancy > 4S, 2
Wavefunction # 2: label, occupancy > 4P, 1
Wavefunction # 3: label, occupancy > 3D, 10
Wavefunction # 4: label, occupancy > 4F, 0
Pseudopotential successfully converted
Output PP file in UPF format :  31-Ga-3d-fhil3.cpi.UPF
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