[QE-users] Missing d orbital in projected band structure of CaC6

[Giuseppe Mattioli]

Dear Giovanni
I've found this one into the psl-1.0.0 library.

cat > Ca.$fct-spn-rrkjus_psl.1.0.0.in << EOF
  &input
    title='Ca',
    zed=20.,
    rel=$nrel,
    config='[Ar] 4s2 4p0 3d-1',
    iswitch=3,
    dft='$gfun'
  /
  &inputp
    lpaw=.false.,
    pseudotype=3,
    file_pseudopw='Ca.$fct-spn-rrkjus_psl.1.0.0.UPF',
    author='ADC',
    lloc=-1,
    rcloc=1.5,
    which_augfun='PSQ',
    rmatch_augfun_nc=.true.,
    nlcc=.true.,
    new_core_ps=.true.,
    rcore=1.0,
    tm=.true.
  /
6
3S  1  0  2.00  0.00  1.20  1.30  0.0
4S  2  0  2.00  0.00  1.20  1.30  0.0
3P  2  1  6.00  0.00  1.40  1.60  0.0
4P  3  1  0.00  0.00  1.40  1.60  0.0
3D  3  2  0.00  0.05  1.20  1.70  0.0
3D  3  2  0.00  1.00  1.20  1.70  0.0
EOF

Are there two different PPs with the same name out there?
Best
Giuseppe


Quoting Giovanni Cantele <giovanni.cantele at spin.cnr.it>:

> Dear Bruce,
>
> if I'm not wrong you're using this pseudopotential:
> http://pseudopotentials.quantum-espresso.org/upf_files/Ca.pbe-spn-rrkjus_psl.1.0.0.UPF
>
> If you look inside you see that it has been generate with this valence
> configuration:
>     nl pn  l   occ       Rcut    Rcut US       E pseu
>     3S  1  0  2.00      1.200      1.300    -3.461142
>     4S  2  0  2.00      1.200      1.300    -0.276804
>     3P  2  1  6.00      1.400      1.600    -2.058527
>     4P  3  1  0.00      1.400      1.600    -0.103085
>
> As such, when you try to project a band structure of a system containing
> this atom, it will only be able to project on 3S, 4S, 3P and 4P states.
> You may also check this by looking, inside the UPF file, for the string
> PP_GIPAW_ORBITAL
> After lines such that
> <PP_GIPAW_ORBITAL.1 index="1" label="3S" l="0"
> cutoff_radius="0.000000000000e0" ultrasoft_cutoff_radius="0.000000000000e0">
> you find the radial part of the corresponding atomic wfc to be used for the
> projection. Therefore, if an orbital is not included, the code does not
> have access to the radial part of the wfc and will not be able to make any
> projection.
>
> Giovanni
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: https://sites.google.com/view/giovanni-cantele/home
>
>
> Il giorno mar 25 lug 2023 alle ore 09:40 Bruce Wang <p15.wang at hdr.qut.edu.au>
> ha scritto:
>
>> Dear QE users and developers,
>>
>> I am currently working on calculating the projected band structure of CaC6
>> using quantum espresso with GGA+UItrasoft pseudopotential (
>> Ca.pbe-spn-rrkjus_psl.1.0.0.UPF). However, I have encountered an issue
>> with obtaining the 3d orbital wavefunctions for Calcium.
>>
>> I followed the QE PP examples, and I have managed to obtain the 4s and 3p
>> orbitals. The 3d orbital was missing while it should existed.
>>
>> I would greatly appreciate any guidance on how to retrieve the 3d orbital
>> character of Calcium for my projected band structure calculations.
>>
>> Thank you for your time and assistance.
>>
>>
>> Regards,
>> Bruce
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>