Dear Muthu Vallinayagam,
please read the pdf provided with ld1.x (pseudo-gen.pdf in the folder
atomic/Doc)
and some papers on pseudopotentials and their generation.
You will see, that the valence configuration used to create the pseudo
has nothing
to do with the atomic configuration used in the calculation of the
isolated atom.
Since the pseudo was created without f orbitals in valence (as apparent
by the
missing f shell in the generation configuration) these states are not
there. You
can't project onto something which is not in the calculation... Well,
you can but
this would be meaningless.
Please note that this is already stated in the naming of the
pseudopotential:
Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF
spd means that semicore s, p, and d states were included. In order to
include
f states as well, you either need to create your own pseudo or you need
to find
another pseudo online.
Regards
Thomas
On 8/6/19 1:02 PM, Muthu V wrote:
Dear All,
i use Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF, downloaded from QE web page,
for my system which contains Sm atoms.
the electronic configuration of Sm contains f orbitals and the
configuration is
*1s2 | 2s2 2p6 | 3s2 3p6 3d10 | 4s2 4p6 4d10 5s2 5p6 4f6 6s2*
when gone through this potential file i could see
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
5S 1 0 2.00 1.400 1.700 -3.480513
6S 2 0 1.50 1.400 1.700 -0.320378
5P 2 1 6.00 1.400 1.800 -1.957179
6P 3 1 0.50 1.400 1.800 -0.119872
5D 3 2 1.00 1.400 2.000 -0.238636
Generation configuration:
5S 1 0 2.00 1.400 1.700 -3.480555
6S 2 0 1.50 1.400 1.700 -0.320387
5P 2 1 6.00 1.400 1.800 -1.957209
6P 3 1 0.50 1.400 1.800 -0.119877
5D 3 2 1.00 1.400 2.000 -0.238652
5D 3 2 0.00 1.400 2.000 2.000000
...
and
&input
title='Sm',
zed=62.0,
rel=1,
config='[Xe] 4f5.0 5d1.0 6s1.5 6p0.5',
iswitch=3,
dft='PBE'
/
...
when i did PDOS calculation, i do not see any f orbital contribution.
"Valence configuration:" and " Generation configuration: " and the
keyword "config" in &input card are different from each other. my
question is
whether electrons f orbitals are treated as core electron ? if yes
the why it is so ?
your explanation would be more help
best regards
Muthu Vallinayagam
PhD - student
HZDR, Germany
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--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
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