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.cant...@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.cant...@spin.cnr.it <giovanni.cant...@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.w...@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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_______________________________________________
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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
_______________________________________________
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--
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
_______________________________________________
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@lists.quantum-espresso.org
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