[Wien] Error in LAPW2

[Gavin Abo]

Maybe the following list of references and words taken from them can help:

http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/

- What command(s) was used for the calculation (e.g., init_lapw, 
run_lapw ..., runsp_lapw [-p] [-so] [-hf] ..., save_lapw)?

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21340.html

- What version of Wien2k are you using?

- What RKMAX, k-points?

- What functional?

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21418.html

- Bad model

http://susi.theochem.tuwien.ac.at/reg_user/faq/rmt.html

- Proper settings of RMTs can be VERY IMPORTANT

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21333.html

- Have you searched the list for how to handle ghost bands? 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19718.html

https://www.researchgate.net/publication/296634342_Density_functional_theory_study_of_Li_binding_to_graphene

- As a possible estimate, the minimum bond length for Li-C in graphene 
at above link in Table 2 is 1.86 Angstroms.

https://doi.org/10.1063/5.0032813

- Experimental graphene value has C-C bond length of 1.42 Angstroms.

Using G_221_12_1Li_E.struct at [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21420.html 
], the "G_221_12_1Li_E.outputnn" created by the "x nn" step looks like 
it has Li-C 1.39 Angstroms and C-C 1.39 Angstroms.

  ATOM:  6  EQUIV.  1 C 6 AT   0.00000   0.50000   0.75000
  RMT(  6)=1.31000 AND RMT(  9)=1.31000
  SUMS TO 2.62000  LT.  NN-DIST= 2.62994
  ATOM:  9 C 9       AT  0.1667 0.3333  0.7500 IS  2.62994 A.U. 1.39170 ANG
  ATOM: 17 Li17      AT  0.3333 0.6667  0.7500 IS  2.62994 A.U. 1.39170 
ANG  60.00
  ATOM: 11  C 11      AT -0.3333  0.3333  0.7500 IS  2.62994 A.U. 
1.39170 ANG 120.00 180.00
  ATOM: 13  C 13      AT  0.1667  0.8333  0.7500 IS  2.62994 A.U. 
1.39170 ANG 120.00  60.00 120.00
  ATOM:  4  C 4       AT -0.5000  0.0000  0.7500 IS  4.55519 A.U. 
2.41050 ANG
  ATOM:  8  C 8       AT -0.5000  0.5000  0.7500 IS  4.55519 A.U. 
2.41050 ANG
  ATOM:  2  C 2       AT  0.0000  0.0000  0.7500 IS  4.55519 A.U. 
2.41050 ANG
  ATOM:  8  C 8       AT  0.5000  0.5000  0.7500 IS  4.55519 A.U. 
2.41050 ANG
  ATOM:  2  C 2       AT  0.0000  1.0000  0.7500 IS  4.55519 A.U. 
2.41050 ANG
  ATOM:  4  C 4       AT  0.5000  1.0000  0.7500 IS  4.55519 A.U. 
2.41050 ANG
Atom   6 equiv  1 C 6        Bond-Valence Sum     5.18    5.40

Kind Regards,

Gavin

On 10/9/2021 12:42 AM, Laurence Marks wrote:
> Do you remember my recent comments about bad models?
>
> What are standard values for Li-C bond length, and what are yours?
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought" Albert Szent-Györgyi
>
> On Sat, Oct 9, 2021, 12:45 AM shamik chakrabarti 
> <shamik15041981 at gmail.com> wrote:
>
>     Dear Wien2k users,
>
>                           I have started to simulate the total energy
>     of a structure (file attached) & obtain an error at the 2nd cycle
>     as below;
>
>     Error in LAPW2
>      'LAPW2' - semicore band-ranges too large, ghostbands ?
>
>     Any response is eagerly awaited.
>
>     with regards
>     -- 
>     Dr. Shamik Chakrabarti
>     Research Fellow
>     Department of Physics
>     Indian Institute of Technology Patna
>     Bihta-801103
>     Patna
>     Bihar, India
>
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