[Pw_forum] the input of fhi2upf.x

[Wang Di]

Dear all:

I download the NCPP pseuodopotential for Li from abinit website and use the
fhi2upf.x tools to convert to UPF format.
the electron configuration of Li element is 1s2 2s2. So I input the
parameter of '' label, occupancy" :

------------------
Wavefunction # 1: label, occupancy > 2s 1
Wavefunction # 2: label, occupancy > 2p 0
Wavefunction # 3: label, occupancy > 3s 0
Wavefunction # 4: label, occupancy > 3p 0

------------------

I don't know whether the input is right?
But I feel something were wrong in the converted UPF file .

------------------
nl  pl  l  occupancy

2s  0   0    1

2p  0   1    0

3s  0   2    0

3p  0   3    0
------------------

Why  the l value of 3s and 3p state is 2 and 3 ? whether  it is the result
of the wrong input?
According  Paolo's advices that "the labels of l=0 to lmax valence orbitals
(in the order:s,p,d,f,..)and a reasonable value for their occupancy" in
previous Questions, the input is changed into:

------------------

Wavefunction # 1: label, occupancy > 2s 1
Wavefunction # 2: label, occupancy > 2p 0
Wavefunction # 3: label, occupancy > 2d 0
Wavefunction # 4: label, occupancy > 2f  0
------------------

however the l value conflict with the n value in this case, the converted
file seem to be right.

------------------
nl  pl  l  occupancy

2s  0   0    1

2p  0   1    0

2d  0   2    0

2f  0   3    0

-------------

So I was confused by the case,  which  input is right and how to do with the
"light atom" case?

Could someone tell me?
Thanks in advance!

Wang Di
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100827/a40aeb96/attachment.html>