Re: [Pw_forum] Projection of dos on to molecular orbitals
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 correctly. With regards Vasudevan M V On Tue, Jun 16, 2015 at 3:48 PM, Guido Fratesi wrote: > 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. > > HTH > > 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. > > ( > 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 > > > > > > -- > Guido Fratesi > > Dipartimento di Fisica > Universita` degli Studi di Milano > Via Celoria 16, 20133 Milano, Italy > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Projection of dos on to molecular orbitals
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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] virtual crystal approximation
Dear users I am doing some calculations on bimetallic clusters of Rh and Cu. 1) Is it a good idea to use the virtual crystal approximation (VCA) in these systems, because Rh and Cu are not so similar elements ? 2) When I tried to create a pseudo potential for virtual atom using the virtual.x utility in upftools, it give the following error Generate the UPF pseudopotential for a virtual atom combining two pseudopootentials in UPF format Input PP file # 1 in UPF format > Cu.pbe-dn-rrkjus_psl.0.2.UPF IOS=0 1 4 Reading pseudopotential file in UPF format... %% from scan_begin : error # 1 No HEADER block %% stopping ... Attempting to use an MPI routine before initializing MPICH I am using QE version 4.3.2. Two PP's which I want to mix are Cu.pbe-dn-rrkjus_psl.0.2.UPF and Rh.pbe-spn-rrkjus_psl.0.2.3.UPF It will be a great help if somebody shed light on this issue. With regards Vasudevan M V Student (PhD) TSU JNCASR Bangalore India PIN 560064 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140618/33fa918b/attachment.html
[Pw_forum] Work function calculation
Dear all I was trying to calculate work function of * Au(111)* surface using Quantum Espresso 4.2.1. I used a 9 layer slab along with 22? vacuum. I first did a relax calculation and then post processing to extract potential (sum of Coulomb potential and Hartree part ) . Then took the planar average of this potential. I got a strange graph which I have attached with this mail. ** 1 Why shape of graph is coming like this ? 2 What is the need of excluding exchange correlation potential in calculating Work function ? I changed the pseudo potential and obtained same pattern of graph. Any help will be much appreciated. Vasudevan M V JNCASR Bangalore -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120506/d1a9059e/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: Graph.pdf Type: application/pdf Size: 3758 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120506/d1a9059e/attachment.pdf
