[Wien] Error in lapw1 or lapw2, frequently

[Laurence Marks]

1) Did you use the P4/m cell it reduces to?
2) Volume relaxation is silly for a nanotube. The only parameter that can
be varied is the c-axis.
3) As said before, changing the in1 file seemed to help for lapw1, but was
the source of the lapw2 problem.
4) Did you ever look at the structure? Almost certainly not, as you have
put Ti on the outside so your chemical composition is not close to TiC!

Wien2k frequently won't solve for unreasonable models. You need to
think/work more on a reasonable model. Probably start by generating a
(flat) single layer with the right chemical composition -- you need to work
this out.

On Sun, Feb 16, 2020 at 10:41 AM hajar.nejatipoor at yahoo.com <
hajar.nejatipoor at yahoo.com> wrote:

> Dear Peter Blaha and Laurence Marks
>
> thank you so much for your help.
>
> (1) I structed my structure in this way: by using of lattice
> parameter of Ti2C layer the diameter of nanotube was be determined. C
> and Ti atoms were  located on their site by the polar coordinates. the
> atoms located on coaxial cylinders.
>
>
> please consider that removing of the energy parameter was one of the
> changes that i used  to
> solve the problem.
>
> (2) at first i got an lapw1 error
> Error in Parallel LAPW1
> **  LAPW1 STOPPED at Sat Jan 25 12:28:03 +0330 2020
> **  check ERROR FILES!
> 'SELECT' - no energy limits found for atom  7  L= 0
> 'SELECT' - E-bottom  -2.20384  E-top -200.00000
>
> then i changed RMT, L max=12, energy parameter (e.g -1.2 , -1.3, 1.2...)
> (one of these changes or all of them simultaneously) ,these changes
> usually solved LAPW1 error,  even it got me an total energy e.g for
> -10 volume reduction percentage but  after several scf  LAPW2 error
> appeared
>
> 'LAPW2' - semicore band-ranges too large, ghostbands ?
> **  testerror: Error in Parallel LAPW2
>
> or error in parallel lapw2
>
> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
>
> lapw2.def failed
>
> and frequently i changed case.in1 and RMTs and received lapw1 and lapw2
> errors.
>
> (3)I received the  lapw1 error at the first cycle. after the changes it was
> solved (as mentioned in (1)).
> (4) it was  mpi-parallel.
> (5) RKM =5.
> (6) k point = 1*1*12
> (7) I wanted to optimize volume then c/a.
> (8)  volume optimization for less reduction percentages e.g  -5, 0,
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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