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Dear WIEN users,<br>
<br>
I am trying to run a calculation with a 35 atoms AlN supercell (one Al
atom is missing). When I run the calculation in a laptop, everything goes
well. The initialization runs fine, no warnings, no problems. I used a
small value for Rmt*Kmax in order to speed up the calculation, as my
intention running in the laptop was just to check that everything is ok.
Then, I try to run the same calculation (exactly the same: I just copy
the input file) in a remote LINUX cluster (not a parallel calculation).
All the initialization runs perfectly: all the files are created without
any problem and everything goes well. But then, at the beginning of the
scf cycle, the calculation crashes. No error messages, no indication
whatsoever. I only find a lapw0.error file with a brief message “Error in
lapw0”. That’s all. No dayfile, no scf file, nothing. The command I send
to the remote machine in order to run the scf cycle is "run_lapw -cc
0.0001", exactly the same as in the laptop where everything goes
well. Do you have any idea about the problem? I do not even know which
files can I send: I’m sending the structure file, as well as an abridged
version of the output dstart. I do not send the output of lstart because
is quite a big file, but, of course, If you need to look into any other
file, just tell me.<br>
<br>
Thanks in advance for your always fruitful help.<br><br>
Daniel<br><br>
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Daniel Fernández Hevia
School of Physics
The University of Sydney
Sydney 2006, Australia
Phone: +61 2 9036 5301
email:
<a href="https://correo.etsit.upm.es/twig//twig/index.php3?&s[mailbox]=mail%2FEnviados1&s[mainGroup]=%2A&s[mailtree]=0%7C&s[mailGroup]=%2A&s[sortby]=date&s[sortbyway]=1&s[delete-return]=msgview&c[f]=mail&c[a]=compose&form[to]=dhevia@physics.usyd.edu.au">dhevia@physics.usyd.edu.au</a>
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