TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: Krzmbrzl on March 08, 2021, 10:39:13 AM

Title: Increase iteration limit for geometry optimization
Post by: Krzmbrzl on March 08, 2021, 10:39:13 AM

I have a geometry optimization that converges very slowly. As such it does easily exceed the 100 iterations limit that is employed by default.

I did check the energy trajectory though and it does keep decreasing the energy. Also the structures still look reasonable.

Thus I want to continue optimizing the structure. However it tends to get a bit annoying having to restart the optimization every 100 cycles. Unfortunately I did not find an option to increase this limit. Can this be done? If so: how?

Thanks

Title: Re: Increase iteration limit for geometry optimization
Post by: antti_karttunen on March 08, 2021, 03:17:17 PM

Hi, you can set the number of optimization steps when you run jobex. For example:

jobex -ri -c 300

Best,
Antti

Title: Re: Increase iteration limit for geometry optimization
Post by: Krzmbrzl on March 10, 2021, 11:46:49 AM

Thanks!