[Pw_forum] Projection of dos on to molecular orbitals
vasudev.tcr at gmail.com
Mon Jun 15 12:26:42 CEST 2015
Dear QE users,
I want to project the density of states of complete system (molecule
adsorbed on a surface) on to molecular orbitals of adsorbate and find
population of different molecular orbitals. If I understood correctly there
is an post-processing tool molecularpdos.x in quantum ESPRESSO v 5.1.2
which does this job. If I am mistaken please correct me. (
" *Then the eigenvectors of the full system are projected onto the ones of
the part. For example, to decompose the PDOS of an adsorbed molecule into
its molecular orbital, as determined by a gas-phase calculation*"
I don't understand what is meant by decomposition of pdos while in first
part it says eigenvectors of full system are used.
"*The atomic wavefunctions identified by the ranges
i_atmwfc_beg_full:i_atmwfc_end_full (full system) and
i_atmwfc_beg_part:i_atmwfc_end_part (molecular part) should correspond to
the same atomic states. See the header of the output of projwfc.x for more
I feel the above statement slightly confusing as in statement 1 it is said
that "*Then the eigenvectors of the full system are projected onto the ones
of the part*"
Hope that things are conveyed well.
Vasudevan M V
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