Hello Quantum Espresso Users and Developers, I have completed a PDOS calculation and I want to know what the best way is to determine the overall charge of an orbital using the LDOS/PDOS file. I’ve tried adding up to the Fermi energy however, when I do this, the numbers do not make sense. Also, what does the unit E represent in the PDOS file? I’ve attached a portion of one of the files below.
Thanks for your help! Nia Pollard George Mason University PhD Student | Chemistry & Biochemistry Department [email protected]<mailto:[email protected]> # E (eV) ldos(E) pdos(E) 67.209 0.175E-07 0.175E-07 67.219 0.192E-07 0.192E-07 67.229 0.210E-07 0.210E-07 67.239 0.229E-07 0.229E-07 67.249 0.250E-07 0.250E-07 67.259 0.273E-07 0.273E-07 67.269 0.298E-07 0.298E-07 67.279 0.325E-07 0.325E-07 67.289 0.354E-07 0.354E-07 67.299 0.386E-07 0.386E-07 67.309 0.420E-07 0.420E-07 67.319 0.458E-07 0.458E-07 67.329 0.498E-07 0.498E-07 67.339 0.542E-07 0.542E-07 67.349 0.590E-07 0.590E-07 67.359 0.641E-07 0.641E-07 67.369 0.696E-07 0.696E-07 67.379 0.756E-07 0.756E-07 67.389 0.821E-07 0.821E-07 67.399 0.891E-07 0.891E-07 67.409 0.967E-07 0.967E-07 67.419 0.105E-06 0.105E-06
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