[Wien] I/O-Error in dstart

[Torsten Andersen]

Then you may try to compile dstart with no optimization (-O0) on that 
machine. Since if it works on a PC, it is probably a problem with the 
executable of dstart (or maybe lstart - are the other output files from 
lstart ok?). Are you using the same distribution of Wien2k as on the PC 
(100 atom fix)?

Alternatively, you may initialize on the PC and then transfer the 
initialized case to the big machine.

Best regards,
Torsten Andersen.

Michael Frotscher wrote:
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> On Monday 22 September 2003 08:53, Torsten Andersen wrote:
> 
> 
>>did your lstart succeed?
> 
> 
> yes.
> 
> 
>>Otherwise, is it a problem just for this case? If not, try to compile
>>dstart with -O0.
>>If it is a problem just for this case, check your *.in* files and your
>>struct file.
> 
> 
> I'd like to put it this way: I'd like to run a rather complex structure (133 
> atoms) on a strong parallel machine. Here dstart fails with above error 
> message. I am able to run simpler problems on that machine, and I am able to 
> run the complex structure on a normal PC (at least the initialization cycle, 
> running the scf-cycle would probably take ages).
> 
> The structure itself seems to be correct (at least the asymmetric atoms and 
> the number of those created by symmetry operations). The atom positions might 
> not be entirely correct, which might cause xcrysden to spit out messages like 
> "WARNING: atom "xx" has huge number of bonds !!!" or "WARNING: Bond angle 
> (0.035521 degrees) between atom xx and atom yy is very small"
> 
> But, as I am able to run the initialization cycle on the PC, the problem must 
> be elsewhere.
> 
> Sincerely,
> - -- 
> Michael Frotscher
> Institute of Inorganic and Applied Chemistry
> University of Hamburg, Germany 
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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/