[Pw_forum] pDOS plot

Anik Mondol anikmondol1206 at gmail.com
Wed Feb 7 17:28:49 CET 2018

Dear experts,

1. My system is a GaN Nanowire consisting 48 atoms , Ga(24)N(24) ; I have
done nscf calculation. I have , now, files like  pDOS_atm#1(Ga)_wfc#2(p).
And in this file an example data snippet is like :

# E (eV)   ldos(E)   pdos(E)    pdos(E)    pdos(E)
-18.594  0.331E-06  0.332E-07  0.224E-06  0.745E-07
-18.584  0.519E-06  0.527E-07  0.350E-06  0.116E-06
-18.574  0.804E-06  0.830E-07  0.541E-06  0.180E-06
-18.564  0.123E-05  0.129E-06  0.828E-06  0.276E-06
-18.554  0.187E-05  0.200E-06  0.125E-05  0.417E-06
-18.544  0.281E-05  0.305E-06  0.188E-05  0.625E-06
-18.534  0.417E-05  0.461E-06  0.278E-05  0.927E-06
-18.524  0.614E-05  0.690E-06  0.409E-05  0.136E-05
-18.514  0.893E-05  0.102E-05  0.593E-05  0.198E-05
-18.504  0.129E-04  0.150E-05  0.852E-05  0.284E-05
-18.494  0.183E-04  0.218E-05  0.121E-04  0.404E-05
-18.484  0.259E-04  0.314E-05  0.171E-04  0.568E-05
-18.474  0.361E-04  0.447E-05  0.237E-04  0.791E-05
-18.464  0.499E-04  0.631E-05  0.327E-04  0.109E-04

As far as I understand  this files provides me with for each atom , each
orbital contribution to band energy states. I want to plot s, p, d
contribution ( States/eV to energy plot ) . How can I plot that extracting
the data from this files ?

2. What is lowdin charge ?
And could you please explain me the significance of  the outputs like
Atom #  48: total charge =   5.2903, s =  1.2692,
     Atom #  48: total charge =   5.2903, p =  4.0221 ......

Anik Kumar Mondol
Bangladesh University of Engineering and Technology
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