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

[Lu Fu-Fa]

Dear PWscf users,

I have solved the problem about PP of Ga 3d core electrons as valence
electrons generated by fhi2upf(fhi98PP) using PWscf.

I should be noticed that the ouput of PW what they released at the
beginning. The fhi2upf/PWscf only suit for lloc = 0, so I change my recipes
of  elements(Ga, N) in fhi98PP, just use the defaults. That's all.

I have made the test of band structures for zb GaN and wz GaN. It is
compatible with ABINIT, but differ in lloc setting.

=======================================================
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
=======================================================

There are some information might be help for someone who needs.
I wish it is no garbage, no hiding.

Here is my process of fhi2upf.

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

$ ../bin/fhi2upf
  input PP file in FHI format > 07-N_tm.cpi
Pseudopotential successfully read
Atom name > N
l local > 0
DFT > PW91
Wavefunction # 1: label, occupancy > 2S, 2
Wavefunction # 2: label, occupancy > 2P, 3
Wavefunction # 3: label, occupancy > 3D, 0
Pseudopotential successfully converted
Output PP file in UPF format :  07-N_tm.cpi.UPF
=======================================================

Here are Ga 3d and N elements default input files(fhi98PP) from FHI.

31-Ga-3d_tm.ini

31.00  5  3  8  0.00 : z  nc  nv iexc rnlc
    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   1.00
2  t                 : lmax  s_pp_def
=======================================================
07-N_tm.ini

 7.00  1  2  8  0.00 : z  nc  nv iexc rnlc
    1  0   2.00      : n  l   f
    2  0   2.00
    2  1   3.00
2  t                 : lmax  s_pp_def
=======================================================