[Pw_forum] Projection of dos on to molecular orbitals
vasudev.tcr at gmail.com
Thu Jun 18 05:29:35 CEST 2015
Dear Dr. Fratesi
Thanks a lot for the clarification. So if I have 28 eigenstates in full
system (molecule+surface) and 14 eigenstates (for gas phase molecule in
same unitcell as that of full system), I can project the whole 28 states
onto 14 molecular states and then looking at HOMO of molecule, integrating
it's DoS up to Fermi will provide the population of that level in full
system. This is what I am supposed to do. I hope I am clear and understood
Vasudevan M V
On Tue, Jun 16, 2015 at 3:48 PM, Guido Fratesi <fratesi at mater.unimib.it>
> Dear Vasudevan,
> the tool is aimed at what you are willing to do with:
> "Full system" the molecule adsorbed on a surface.
> "Part" the molecule in gas phase.
> Statement 2) below refers to the atomic orbitals, not to the
> eigenstates. This tool passes through an atomic-basis-set
> representation, and the two basis sets should correspond (they describe
> the same Hilbert space) so that you can make a dot product of two
> vectors describing 1 the eigenstate of the full system and 2 the
> eigenstate of the part.
> On 15/06/2015 12:26, vasudevan m.v wrote:
> > 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.
> > (
> > Statement 1)
> > From ..../espresso-5.1.2/PP/Doc/INPUT_molecularpdos.html
> > " /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.
> > Statement 2)
> > "/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 information/."
> > 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.
> > With regards
> > Vasudevan M V
> > JNCASR
> > Bangalore
> Guido Fratesi
> Dipartimento di Fisica
> Universita` degli Studi di Milano
> Via Celoria 16, 20133 Milano, Italy
> Pw_forum mailing list
> Pw_forum at pwscf.org
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