QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: premkumar85 on July 6, 2009, 10:21

Title: system converged or not?
Post by: premkumar85 on July 6, 2009, 10:21

i have problem in running a script to build a gold mono wire. i didn't see any error in the log, but i dont know whether the system is converged or not.

i have attached the input script and log file for your reference.

help me to find a solution

Title: Re: system converged or not?
Post by: Nordland on July 6, 2009, 15:28

It depens on what you mean by converged.

Yes you calculation has converged to a correct states with the forces all less than the given tolerance you have set, so in that sense it is converged.

What you might want to check, if the converged results depends strongly on your choice of parameters, like the basis set, - try rerunning with a better basis set
and see if you only get small differences.