[Wien] system- or usererror?

[Michael Frotscher]

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Dear Dr. Blaha,

> It's hard to guess what's happening just from your general complains, but
> little specific info. 

I'm sorry if this was mistakable, I did not meant to complain. 

> Do you always "save_lapw" a calculation before repeating it ?

That probabyl is part of my error: I did not realize I _must_ save it before 
doing anything else. I do get the following message, though:
"Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, scf and struct files saved under tic.no1"
but I guess that's ok.

I think I'm getting closer. The SCF-cycle now runs flawless and the 
Charge-Distance-Values in the .scf-files converge nicely after 7-15 
iterations.

After saving the lapw I then proceed to generate the Electron Density Plot. I 
edit EMIN in TiC.in2 from -9.0 to -1.0, run "x lapw2" and edit TiC.in5 to 
display the 100-plane. Recalculating the electron density with "x lapw5" the 
reproducably gives an "Address Error".

I'm pretty sure this is my fault, but what did I miss?

> The type of errors you mention points to limited memory / swap space or
> some other system limits.

384MB RAM, 700MB Swapspace.

Sincerely,
- -- 
Michael Frotscher
Institut für Anorganische und Angewandte Chemie
Universität Hamburg

 
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