[Wien] [SPAM?] question of dstart

[Torsten Andersen]

Well, the easy thing to do is:

1. Maximize RMT (in case.struct).
2. Lower GMAX (in case.in2(c)).
3. Lover RMT*kmax (in case.in1(c)).

after, of course, checking that your struct file is ok.

What seems to cause the trouble is the number of plane waves - more than 
a million! This also causes the long time for dstart to run.

If you really need more than a million plane waves, change the source 
code of dstart (and maybe more, check the read function in lapw0) to 
produce 7 significant digits when it writes the number of plane waves.

Best regards,
Torsten.

ËïÁ¢ÖÒ wrote:
> dear wien2k user:
>    i am calculating of a 16 atoms cluster of GaAs. the super cell i have chosen as p1 and lattice constant is 20 angstroms and put that 16 atoms cluster in the center of the super cell.
> when i run x dstart -c it consum so much time say 24 hours. but the gaas.clmsum file have some thing wrong likes below:
>       NUMBER OF PW******
> then run lapw0 it crshed and show below information:
> 
> Input/Output Error 148: Invalid character
> 
>    In Procedure: main program
>         At Line: 394
> 
>       Statement: Formatted READ
>            Unit: 8
>    Connected To: gaas.clmsum
>            Form: Formatted
>          Access: Sequential
> Records Read   : 156934
> Records Written: 0
> 
> Current I/O Buffer:
> 
>  NUMBER OF PW******
>              !
> End of diagnostics
> 
> how can i deal with this ? any suggestion is welcome!
> L.Z. Sun
> 
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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/