10.25950/C6746C52
Daniel S. Karls
Cohesive energy versus lattice constant curve for monoatomic cubic lattices v002
OpenKIM
2018
Software
OpenKIM
Test Driver
TD_554653289799_002
Daniel S. Karls
OpenKIM
2018
TD_554653289799_002
CohesiveEnergyVsLatticeConstant__TD_554653289799_002
https://openkim.org/cite/TD_554653289799_002
This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.