[Wien] Lapw1

[Laurence Marks]

In most cases this is because you did the initialization wrong,
probably bad RMT values. Please attach your case.struct file.

2012/2/29 ben amara imen <imen.benamara5 at gmail.com>:
>
>
>
> Hello!
>
> i'm trying to determine the electronic structure of my compound, but when I
> run the  SCF, i get the following error:
>
> Error in LAPW1
>  'SELECT' - no energy limits found for L=
> 1
>  'SELECT' - E-bottom -200.00000   E-top -200.00000
>
> knowing that  the file in1 is the following:
>
>  WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  1    0.30      0.000 CONT 0
>  1   -6.87      0.001 STOP 0
>  2   -1.09      0.002 CONT 0
>  2    0.30      0.000 CONT 0
>  0    0.30      0.000 CONT 0
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -1.02      0.002 CONT 0
>  0    0.30      0.000 CONT 0
>  1    0.30      0.000 CONT 0
> K-VECTORS FROM UNIT:4  -11.0       2.5   302   emin/emax/nband #red
>
>
>
> What can i do ?? Can you help me please and  thanks in advance
>
>
>
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi