[Pw_forum] About fhi2UPF.x

[shudong wang]

Dear developers and users:
I want to use fhi2upf.x to convert 27-Co.LDA.fhi to upf format, but I have
some questions:
1.What the wavefunction1-4 should I write? For my Co atom, which is right
below?

Wavefunction # 1: label, occupancy > 4S 2
Wavefunction # 2: label, occupancy > 4P 0
Wavefunction # 3: label, occupancy > 3D 7
Wavefunction # 4: label, occupancy > 4F 0
or
 Wavefunction # 1: label, occupancy > 3S 2
Wavefunction # 2: label, occupancy > 3P 6
Wavefunction # 3: label, occupancy > 4S 2
Wavefunction # 4: label, occupancy > 3D 7

How can I dicide the label for different atom? What is the "rule" for this?

Another quetion:

If my converted pp is not precise, how can I solve this? Which parameters
should I change to enhance the precision??

Thanks!
SDWang

Southeast University in Nanjing,China
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