Element = Lattice = Model = Element: Mo Lattice: hcp Model: Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Mo__SM_769176993156_000 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -6.391263 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.78573055] Tmp Energy: -6.391262759705968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.391263 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.78573064] Tmp Energy: -6.3912627597063185 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.391263 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.78573057] Tmp Energy: -6.391262759706282 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.391263 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.78573067] Tmp Energy: -6.391262759706573 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.391263 Iterations: 34 Function evaluations: 78 Tmp Lattice Constants: [2.78573052] Tmp Energy: -6.391262759705984 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7857306738849728, 3.6392633129801126] Optimization terminated successfully. Current function value: -6.402863 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.74343429 4.6923553 ] Tmp Energy: -6.402862819478365 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7857306738849728, 3.8667172700413697] Optimization terminated successfully. Current function value: -6.402863 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.74343428 4.69235529] Tmp Energy: -6.4028628194783614 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7857306738849728, 4.094171227102627] Optimization terminated successfully. Current function value: -6.402863 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.74343432 4.69235523] Tmp Energy: -6.402862819478361 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7857306738849728, 4.321625184163883] Optimization terminated successfully. Current function value: -6.402863 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.7434343 4.6923553] Tmp Energy: -6.402862819478368 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7857306738849728, 4.549079141225141] Optimization terminated successfully. Current function value: -6.402863 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [2.74343432 4.69235527] Tmp Energy: -6.402862819478362 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7857306738849728, 4.776533098286398] Optimization terminated successfully. Current function value: -6.402863 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.7434343 4.69235525] Tmp Energy: -6.402862819478362 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7857306738849728, 5.003987055347655] Optimization terminated successfully. Current function value: -6.402863 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.74343434 4.69235519] Tmp Energy: -6.40286281947836 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7857306738849728, 5.2314410124089115] Optimization terminated successfully. Current function value: -6.402863 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.7434343 4.69235527] Tmp Energy: -6.402862819478363 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7857306738849728, 5.458894969470169] Optimization terminated successfully. Current function value: -6.402863 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.7434343 4.69235526] Tmp Energy: -6.402862819478367 -------- Lattice Constants: [2.7434343 4.6923553] Energy: -6.402862819478368 Lattice Constants: 2.7434343046237055 4.692355302315917 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.7434343046237055 "source-unit" "angstrom" } "c" { "source-value" 4.692355302315917 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 6.402862819478368 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.7434343046237055 "source-unit" "angstrom" } "c" { "source-value" 4.692355302315917 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]