Hi,
How to print all the contribution of p-orbitals(px,py and pz orbitals
separately) in lowdin charge values. I am getting only values for s, p in
this order, as shown below
Atom # 54: total charge = 5.3931, s = 1.1974, p = 4.1956,
spin up = 2.6988, s = 0.5987, p = 2.1000,
spin down = 2.6943, s = 0.5987, p = 2.0956,
polarization = 0.0045, s = 0.0001, p = 0.0044,
In pw_forum I have found out some pdos.out file which also write separately
px, py and pz .
any suggestion is welcome
Thanks,
Rita
NISER, Bhubaneswar
INDIA
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