[Wien] Large cell instgen_lapw : word too long

[Chouaib AHMANI FERDI]

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
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