open source force-matching https://www.potfit.net/wiki/ Wed, 29 Apr 2026 13:43:26 +0000 FeedCreator 1.8 https://www.potfit.net/wiki/lib/exe/fetch.php?media=wiki:logo.png https://www.potfit.net/wiki/ https://www.potfit.net/wiki/doku.php?id=examples:advanced&rev=1515602819 Advanced Examples ---------- This page features some advanced or special interest examples. If you would like to contribute to this page, send your examples via the contact page. * Definition of an analytic kawamura potential (UO$_2$) anonymous@undisclosed.example.com (Anonymous) Wed, 10 Jan 2018 16:46:59 +0000 https://www.potfit.net/wiki/doku.php?id=examples:configurations&rev=1515601795 Example : Configuration file ---------- Configuration files can be created very easily with the vasp2force script. Single configuration A simple configuration file with only one atomic configuration: #N 4 1 #C Al ## force file generated from file OUTCAR #X 4.04836934 0.00000000 0.00000000 #Y 0.00000000 4.04836934 0.00000000 #Z 0.00000000 0.00000000 4.04836934 #W 50 #E -3.6884100000 #F 0 0 0 0 0 0 … anonymous@undisclosed.example.com (Anonymous) Wed, 10 Jan 2018 16:29:55 +0000 https://www.potfit.net/wiki/doku.php?id=examples:parameters&rev=1515601828 Example : Parameter file ---------- A rough template for a parameter file can be created with the potfit_setup script. ntypes 2 config dummy.config startpot dummy.pot endpot dummy.pot_end tempfile dummy.tmp imdpot dummy.imd plotfile dummy.plot flagfile STOP # general options write_pair 1 # plotmin 0.1 imdpotsteps 1000 output_prefix dummy # Minimization options opt 1 anneal_temp 100 eng_weight … anonymous@undisclosed.example.com (Anonymous) Wed, 10 Jan 2018 16:30:28 +0000 https://www.potfit.net/wiki/doku.php?id=examples:potentials&rev=1537372212 Examples : Potentials ---------- Tabulated potentials A good starting point for any binary system potential would be the single element potentials and maybe a combination of both for the mixed potential. Format 3 A sample format 3 potential file for a binary system for an EAM potential is available anonymous@undisclosed.example.com (Anonymous) Wed, 19 Sep 2018 15:50:12 +0000 https://www.potfit.net/wiki/doku.php?id=examples:tutorials&rev=1515602482 Tutorials ---------- * Crude beginners' tutorial created by Peter Brommer for the CECAM-Workshop Particle-based Simulations for Hard and Soft Matter (Stuttgart, 2014) [Potfit Tutorial] If you would like to contribute a tutorial to this page, please do contact the developers via the mailing list. anonymous@undisclosed.example.com (Anonymous) Wed, 10 Jan 2018 16:41:22 +0000