Search found 6 matches

by sebastianecheverrir
Fri Feb 26, 2021 8:41 am
Forum: eOn
Topic: displace_listed_type_weight
Replies: 4
Views: 13466

Re: displace_listed_type_weight

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,
Sebasti√°n
by sebastianecheverrir
Sun Feb 21, 2021 6:01 pm
Forum: eOn
Topic: displace_listed_type_weight
Replies: 4
Views: 13466

Re: displace_listed_type_weight

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 transit...
by sebastianecheverrir
Fri Feb 19, 2021 4:08 pm
Forum: eOn
Topic: displace_listed_type_weight
Replies: 4
Views: 13466

displace_listed_type_weight

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/EON3...
by sebastianecheverrir
Tue Feb 16, 2021 10:20 am
Forum: eOn
Topic: eOn units
Replies: 1
Views: 4102

eOn units

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 proces...
by sebastianecheverrir
Sat Jan 23, 2021 9:24 am
Forum: eOn
Topic: Problems with Lammps and potential files
Replies: 3
Views: 4538

Re: Problems with Lammps and potential files

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 in ...
by sebastianecheverrir
Fri Jan 22, 2021 3:34 pm
Forum: eOn
Topic: Problems with Lammps and potential files
Replies: 3
Views: 4538

Problems with Lammps and potential files

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: St...