[QE-users] Regarding projected density of state
Stefano Baroni
baroni at sissa.it
Sat Oct 9 15:33:24 CEST 2021
Well said! Anybody volunteering? SB
> On 9 Oct 2021, at 14:33, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> 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 <baroni at sissa.it <mailto:baroni at sissa.it>>:
>
>> 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 <giuseppe.mattioli at ism.cnr.it> 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 <ph19d005 at smail.iitm.ac.in>:
>>>
>>>> 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: <giuseppe.mattioli at ism.cnr.it>
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> 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: <giuseppe.mattioli at ism.cnr.it <mailto:giuseppe.mattioli at ism.cnr.it>>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu <http://www.max-centre.eu/>)
> users mailing list users at lists.quantum-espresso.org <mailto:users at lists.quantum-espresso.org>
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—
Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
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