Well said! Anybody volunteering? SB > On 9 Oct 2021, at 14:33, Giuseppe Mattioli <[email protected]> > wrote: > > > Dear Stefano > "cumbersome" does not mean "illogical"! It is legitimate that one wants to > order orbitals as you sort them in the periodic table aufbau. This should not > be impossible, as you need to insert the all-electron configuration into the > ld1.x input file when you build the pseudopotential; you should only attach > the correct orbital label to the pseudowavefunction. A code that do this > would be more user friendly, without requiring the (admittedly negligible, > since the second or third time you do it) effort to reorder the orbitals. > Best > Giuseppe > > Quoting Stefano Baroni <[email protected] <mailto:[email protected]>>: > >> 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/> <http://stefano.baroni.me/ >> <http://stefano.baroni.me/>> > > > > 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] <mailto:[email protected]>> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > <http://www.max-centre.eu/>) > users mailing list [email protected] > <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> — Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
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