Re:how to run a system of over 30 atoms?

Posted on : April 13, 2007 (Fri) 12:35:51

by H. Akai

It is still possible to run for a system with over 30 atoms.
Take care about the following:

1) Decrease the number of k-points in order that the memory
addressing does not overflow (in the case of 32bit addressing
system, such as Pentium 4 with 32bit addressing). This can be
done by decreasing "nk1x". The test run should be done
bu "bzqlty=0" or "bzqlty=1" for which nk1x=1~20 would
be enough.

2) Increase the number aoms that can be handled:
For that increase "natmmx", "ncmpmx", and "msizmx".

For example if you have 30 atoms and for each atom
you would like to calculate up to d states (l=2),
all atoms have different types, each site has a single component
(i.e. not a random alloy) the following parameters are suitable:
natmmx=30, ncmpmx=30, msizmx=270, mxlmx=3