[QE-users] Regarding projected density of state

[Giuseppe Mattioli]

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>:

> 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>
>>
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>
> —
> Stefano Baroni - Trieste —  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>