As illogic as the naming convention may seem to some, it is not. The only feature a pseudo-wavefunction may me characterised with is the number of nodes of its radial component. In fact, pseudo-potentials are constructed exactly from the requirement that their lowest-lying states (which are node-less, as you can check at page 33 of your favorite quantum mechanics textbook) match the energy and the main lobe of the all-electron radial wave-function. Summarising: the lowest-lying atomic orbital of a pseudo-atom is always nodeless (by construction) the code labels it as 1s, 2p, 3d, etc. (n=1, l-0; n=2, l-1; n=3, l=2) the number of nodes is always n-l-1 (page 34 of the above textbook): you can check for yourself that it is 0 for 1s, 2p, 3d, 4f, etc. The code cannot know the radial quantum of the “real” orbital. It does know the angular quantum number and the number of nodes, though …
Hope this clarifies a little bit the whole matter. SB > On 9 Oct 2021, at 11:37, Giuseppe Mattioli <[email protected]> > wrote: > > > Dear user (please sign your posts with name and affiliation) > > Orbitals are ordered according to pseudowavefunctions in the pseudopotential. > It is cumbersome but not difficult to reorder them > > 1s = 3s > 2p = 3p > 3s = 4s > 4d = 3d > > HTH > Giuseppe > > Quoting Satyasiban Dash ph19d005 <[email protected]>: > >> Dear Users >> >> I need a little confirmation about nomenclature of outputfiles projwfc.x >> generates. I was calculating PDOS of ZnO using pseudopotential from ps >> library (PBE-GGA) . Its well known that ZnO has 4s,2s,2p and 3d orbital >> but I am getting 1s,2p,3s,4d >> &CONTROL >> calculation = 'scf' , >> outdir = 'job$tpdir' , >> pseudo_dir = '/lfs/usrhome/phd/ph19d005/pseudo' , >> prefix = 'zn' , >> lkpoint_dir = .false. , >> verbosity = 'low' , >> etot_conv_thr = 1.0d-05 , >> forc_conv_thr = 1.00d-04 , >> >> / >> &SYSTEM >> ibrav = 0, >> nat = 4, >> ntyp = 2, >> ecutwfc = 40 , >> ecutrho = 500 , >> nbnd =30 >> occupations = 'smearing' , >> smearing ='gaussian' >> / >> &ELECTRONS >> electron_maxstep = 80, >> conv_thr = 8.0000000000d-10 , >> adaptive_thr = .false. , >> mixing_beta = 4.0000000000d-01 , >> / >> CELL_PARAMETERS angstrom >> 3.289102049 0.000000000 0.000000000 >> -1.644551024 2.848445930 0.000000000 >> 0.000000000 0.000000000 5.306821000 >> ATOMIC_SPECIES >> O 15.99940 O.pbe-nl-kjpaw_psl.1.0.0.UPF >> Zn 65.38000 Zn.pbe-spn-kjpaw_psl.1.0.0.UPF >> ATOMIC_POSITIONS crystal >> Zn 0.333333333 0.666666667 0.000548000 >> Zn 0.666666667 0.333333333 0.500548000 >> O 0.333333333 0.666666667 0.379762000 >> O 0.666666667 0.333333333 0.879762000 >> K_POINTS automatic >> 12 12 6 0 0 0 >> >> >> >> >> &PROJWFC >> prefix = '$pref' , >> outdir = >> '/lfs/usrhome/phd/ph19d005/scratch/job444857/job444857' , >> filpdos = 'zn_pdos.dat' , >> filproj = 'zn_proj.dat' , >> ngauss = 0, >> degauss = 0.01 , >> DeltaE = 0.01 , >> Emin = -8 , >> Emax = 8 , >> / >> >> Is it an indication error or something else > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
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