[Wien] Large cell instgen_lapw : word too long

[Laurence Marks]

Obviously something is very wrong, so you should not move forward until you
have worked out what and obtained a reasonable starting density.

Probably something is wrong with how you setup the cell (case.struct), and
going for 0.5% doping is probably too bold. (Unless you have considerable
computer resources available it will take forever or not run.)

I suggest starting with something more modest, for instance a 2x2x2 cell so
only 1/8 of sites is doped. Use the symmetry that Wien2k finds, don't stay
with P1. You will have to learn how to handle the Ln since the 4f electrons
are nasty. Start small first, later decide if you really need to go large.

On Wed, Nov 1, 2017 at 12:48 PM, Chouaib AHMANI FERDI <
ahmaniferdichouaib at gmail.com> wrote:

> Greetings wien2k users,
>
> I was hoping someone would help me with this issue.
>
> I was trying to run a doped structure by substituting 0.5 % of Fe atoms
> with Rare Earth elements, which led me to construct a cell with 200 Fe
> atoms to allow me to substitute 1 Fe atom with a rare earth element, the
> supercell contains now 672 atoms​. During the initialization phase, I ran
> Instgen_lapw, it printed a message : word too long. I continued with lstart
> and that is the output I get for Fe atom
>
> Atomic configuration for atom: Fe1   Z=  26.00
>           E-up(Ry)      E-dn(Ry)   Occupancy   q/sphere  core-state
>   1S    -574.465563   -573.811605  1.00  1.00    1.0000  T
>   2S    -112.207783   -111.044997  1.00  1.00    1.0000  T
>   2P*   -105.501253   -104.116713  1.00  1.00    1.0000  T
>   2P    -104.461405   -103.084982  2.00  0.00    1.0000  T
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    8.00000000000000               26
>  NUMBER OF ELECTRONS NE IZ    62.0000000000000               26
>  NUMBER OF ELECTRONS NE IZ    64.0000000000000               26
> LSTART ENDS
> 10.9u 0.1s 0:11.05 99.9% 0+0k 0+58160io 0pf+0w
>
>
> ​Do I take it from this results that the supercell is very large ? If so,
> Is there any other way to do the doping of 0.5 % ?
>
> ​Thank you in advance.
>
> Faithfully,
>
>
> --
> AHMANI FERDI Chouaïb
> "Laboratoire Matériaux Nanomatériaux Nanomagnétisme
>   et Enseignement des Sciences"
> Ecole Normale Supérieure
> Université Mohammed V, Rabat.
> Tel : +212 6 94 59 57 60
>
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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