Re: [Wien] Error in LAPW2

2021-10-09 Thread 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   0.0   0.5   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.  0.7500 IS  2.62994 A.U. 1.39170 ANG
 ATOM: 17 Li17  AT  0. 0.6667  0.7500 IS  2.62994 A.U. 1.39170 
ANG  60.00
 ATOM: 11  C 11  AT -0.  0.  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.  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.  0.  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.  1.  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  4  C 4   AT  0.5000  1.  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 
"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 
 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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Re: [Wien] Error in LAPW2

2021-10-09 Thread Laurence Marks 
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
"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 
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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> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
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