[Wien] iteration-number

[Torsten Andersen]

issue a "save_lapw -d 1st99" to save the calculation in the directory 
1st99, and then simply restart it.

Best regards,
Torsten Andersen.

ÿffffb4ÿffffe4ÿffffd3ÿfffff1 ÿffffb9ÿffffa2 wrote:
> Dear all:
>         I remember in our guide book p88 it said the iterations in the 
> scf file must not be greater than 99. But when the iterations reach 99, 
> the calculation has not converged, How to do with this?
> Best regards
> 
> 
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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/