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

[Lorenzo Paulatto]

-------- Forwarded Message --------
Subject: 	Re: [QE-users] Missing d orbital in projected band structure 
of CaC6
Date: 	Tue, 25 Jul 2023 10:15:26 +0200
From: 	Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
Organization: 	CNRS
To: 	Bruce Wang <p15.wang at hdr.qut.edu.au>



Hello Bruce.


You can see in hte input file (which is at the beginning of the UPF 
file) that the 3d orbital occupancy has been set to "-1". This mean that 
the name is reserved for later use, but the orbital has not actually 
been computed. Later on, two arbitrary energies (0.05Ry and 1Ry) have 
been defined to construct two reference scattering states for the "d" 
orbitals. These states cannot be used for projecting because they are 
not normalizable.


You can try to set 3d0 and pass the input to ld1:

   ld1.x < input

But if the 3d state is unbound, this will not converge. In that case the 
only solution, is to use a slightly excited configuration, i.e.e take 
away some charge from 4s2 and put it in 3d, but I cannot guarantee that 
the resulting pseudopotential will be accurate.


hth

  &input
    title='Ca',
    zed=20.,
    rel=1,
config='[Ar] 4s2 4p0 3d-1',     iswitch=3,
    dft='PBE'
  /
  &inputp
    lpaw=.false.,
    use_xsd=.FALSE.,
    pseudotype=3,
    file_pseudopw='Ca.pbe-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  0.000.05   1.20  1.70  0.0
3D  3  2  0.001.00   1.20  1.70  0.0



On 7/25/23 09:40, Bruce Wang wrote:
> 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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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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