[QE-users] lowdin chrages print out

Rita Maji rita.maji at niser.ac.in
Sun May 6 21:53:14 CEST 2018


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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