[QE-users] missing f orbital - Sm atom reg

[Thomas Brumme]

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: thomas.brumme at uni-leipzig.de

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