[Wien] SCF failed!

[Torsten Andersen]

Your structure file is probably wrong.

Best regards,
Torsten Andersen.

my_peak at ywzc.net wrote:
> Dear everyone:
>          I'm computing a inorganic system(the number of inequivalent atoms is 14 and Z=4), The parameters set are that KMAX1=80,KMAX2=80,KMAX3=101,NATO=30,NDIF=90,NKPT=3000,
> NMAT=4000,NMATIT=4000,NUME=450,NUMEIT=450,NWAV=20000.
> But I have a trouble with the uplapw1.error, this error happens in the second SCF cycles running which says:
>           'SELECT'--no energy limits found for L=0.
>           'SELECT'--E-bottom -200.00   E-top  -200.00
>  It wil be very grateful If some can help me or give me  advice about it !
> Best regards!
> Your sincerely:DW LIU
> 
> 
> 
> 
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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/