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<meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">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 …<div class=""><br class=""></div><div class="">Hope this clarifies a little bit the whole matter.</div><div class="">SB<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 9 Oct 2021, at 11:37, Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" class="">giuseppe.mattioli@ism.cnr.it</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class=""><br class="">Dear user (please sign your posts with name and affiliation)<br class=""><br class="">Orbitals are ordered according to pseudowavefunctions in the pseudopotential. It is cumbersome but not difficult to reorder them<br class=""><br class="">1s = 3s<br class="">2p = 3p<br class="">3s = 4s<br class="">4d = 3d<br class=""><br class="">HTH<br class="">Giuseppe<br class=""><br class="">Quoting Satyasiban Dash ph19d005 <<a href="mailto:ph19d005@smail.iitm.ac.in" class="">ph19d005@smail.iitm.ac.in</a>>:<br class=""><br class=""><blockquote type="cite" class="">Dear Users<br class=""><br class="">I need a little confirmation about nomenclature of outputfiles projwfc.x<br class="">generates. I was calculating PDOS of ZnO using pseudopotential from ps<br class="">library (PBE-GGA) . Its well known that ZnO has 4s,2s,2p and 3d orbital<br class="">but I am getting 1s,2p,3s,4d<br class=""> &CONTROL<br class=""> calculation = 'scf' ,<br class=""> outdir = 'job$tpdir' ,<br class=""> pseudo_dir = '/lfs/usrhome/phd/ph19d005/pseudo' ,<br class=""> prefix = 'zn' ,<br class=""> lkpoint_dir = .false. ,<br class=""> verbosity = 'low' ,<br class=""> etot_conv_thr = 1.0d-05 ,<br class=""> forc_conv_thr = 1.00d-04 ,<br class=""><br class=""> /<br class=""> &SYSTEM<br class=""> ibrav = 0,<br class=""> nat = 4,<br class=""> ntyp = 2,<br class=""> ecutwfc = 40 ,<br class=""> ecutrho = 500 ,<br class=""> nbnd =30<br class=""> occupations = 'smearing' ,<br class=""> smearing ='gaussian'<br class=""> /<br class=""> &ELECTRONS<br class=""> electron_maxstep = 80,<br class=""> conv_thr = 8.0000000000d-10 ,<br class=""> adaptive_thr = .false. ,<br class=""> mixing_beta = 4.0000000000d-01 ,<br class=""> /<br class="">CELL_PARAMETERS angstrom<br class=""> 3.289102049 0.000000000 0.000000000<br class=""> -1.644551024 2.848445930 0.000000000<br class=""> 0.000000000 0.000000000 5.306821000<br class="">ATOMIC_SPECIES<br class=""> O 15.99940 O.pbe-nl-kjpaw_psl.1.0.0.UPF<br class=""> Zn 65.38000 Zn.pbe-spn-kjpaw_psl.1.0.0.UPF<br class="">ATOMIC_POSITIONS crystal<br class=""> Zn 0.333333333 0.666666667 0.000548000<br class=""> Zn 0.666666667 0.333333333 0.500548000<br class=""> O 0.333333333 0.666666667 0.379762000<br class=""> O 0.666666667 0.333333333 0.879762000<br class="">K_POINTS automatic<br class="">12 12 6 0 0 0<br class=""><br class=""><br class=""><br class=""><br class="">&PROJWFC<br class=""> prefix = '$pref' ,<br class=""> outdir =<br class="">'/lfs/usrhome/phd/ph19d005/scratch/job444857/job444857' ,<br class=""> filpdos = 'zn_pdos.dat' ,<br class=""> filproj = 'zn_proj.dat' ,<br class=""> ngauss = 0,<br class=""> degauss = 0.01 ,<br class=""> DeltaE = 0.01 ,<br class=""> Emin = -8 ,<br class=""> Emax = 8 ,<br class=""> /<br class=""><br class="">Is it an indication error or something else<br class=""></blockquote><br class=""><br class=""><br class="">GIUSEPPE MATTIOLI<br class="">CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br class="">Via Salaria Km 29,300 - C.P. 10<br class="">I-00015 - Monterotondo Scalo (RM)<br class="">Mob (*preferred*) +39 373 7305625<br class="">Tel + 39 06 90672342 - Fax +39 06 90672316<br class="">E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" class="">giuseppe.mattioli@ism.cnr.it</a>><br class=""><br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class=""></div></div></blockquote></div><br class=""><div class="">
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