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

[Paolo Giannozzi]

The "3d-1" field in 'config' means - in the rather questionable logic of 
the atomic code - that the 3d orbitals are not bound. In fact the 
pseudization energies for 3d have non-zero values (fourth column below):
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
The 3d states are thus not saved as atomic states and not usable for 
projection.

Paolo

On 7/25/23 11:12, Giuseppe Mattioli wrote:
> 
> 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
> 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>
> 
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> 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

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222