comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-27 13:45:19 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions
cp2k/tests/Fist/EAM_LIB
History
Exact
Ole Schütt 443130275c precommit: Wrap Markdown lines after 100 characters
2023-11-14 12:47:36 +01:00
..
Ag.pot EAM for alloys (Daniele e teo) + regtest 2009-02-18 15:56:00 +00:00
Au.pot adding EAM file for Au (dorothea) 2012-08-28 13:11:12 +00:00
CU.pot Improving docs for EAM file format (full description of the file format), 2008-10-07 14:38:26 +00:00
Pt.pot EAM for alloys (Daniele e teo) + regtest 2009-02-18 15:56:00 +00:00
PtAg.pot bug fix for EAM potentials (Daniele) 2009-03-02 12:36:19 +00:00
README.md precommit: Wrap Markdown lines after 100 characters 2023-11-14 12:47:36 +01:00

README.md

Fist EAM Regression Tests

The potentials for Ag, Pt and Au listed here are converted from the LAMMPS distribution. The mixed file is generated by multiplication of Za(R)*Zb(R)/R as prescribed in Foiles et al., PRB 33 (1986) 7983. Note that the grid is quite loose, so EMAX_SPLINE is set to a high value (D. Passerone).