[Pw_forum] pDOS plot
anikmondol1206 at gmail.com
Wed Feb 7 17:28:49 CET 2018
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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