-------- 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.paula...@cnrs.fr>
Organization: CNRS
To: Bruce Wang <p15.w...@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/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________
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
https://lists.quantum-espresso.org/mailman/listinfo/users
