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. ( http://www.quantum-espresso.org/wp-content/uploads/Doc/pp_user_guide/node8.html )
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
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