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
<shamik15041...@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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