UT theoretical chemistry code forum

Dear Graeme,

Thanks again for your response. I would indeed be interested in having someone from your team looking into this. Some days ago I sent you an email to the address available on your website. Looking forward to hearing from you.

Regards,
Sebastián

Dear Graeme,

Thanks or your prompt reply. The fix that you suggested indeed got rid of the error.

In a related topic, I am trying to simulate the diffusion of C in Fe. The system contains a single C atom and a dislocation quadrupole.

Initially, I let EON select randomly the epicenter of each ...

Dear Forum,

There seems to be an issue with the following command:
displace_listed_type_weight = 1

When this command is used in the config.ini file, the eon simulation does not run and the following error is shown:
Traceback (most recent call last):
File "/home/sebastian/PythonEnvironments ...

Dear Forum,

In the output file dynamics.txt we get the output of some simulation related quantities. For a system containing a perfect BCC Fe crystal and a single interstitial C atom, I get the following results (I am using a potential from lammps for the interactions)

step-number reactant-id ...

Dear Graeme,

Thanks for your prompt reply and for pointing me in the right direction. It was indeed a problem with my installation of lammps. During compilation I did not activate the flag make yes-manybody , so the pair style was not recognised.

Maybe a good idea to include this additional step ...

Dear forum,

I am encountering some problems when using eOn together with lammps potentials that require a "potential file".

Running eon on the example akmc-fe-lammps (provided with the software), gives the following output. Note that there is no information about the reason for failure:
State ...