Dear all,
Hi.
How can I make “CH.airebo” potential file for “real” unit? Have anybody made this file before?
All the bests,
Alireza
Dear all,
Hi.
How can I make "CH.airebo" potential file for "real" unit? Have anybody made
no i haven't done it before, but the steps are fairly simple.
- find out what the various parameters mean and what units
they are in. this is probably best done by comparing the numbers
to the relevant publications.
- now find the suitable conversion factors for the respective parameters
and convert them.
- run a number of calculations with metal and real units using the
two files and compare the output (with suitably converted units,
of course). if they are the same, you are done.
cheers,
axel.
Those are the steps alright. If you can get it to work
for something as complicated as CH.airebo and the
many params it encodes, then pat yourself on the back.
You might want to start with something simpler.
Steve