Element = Lattice = Model = Element: Zr Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -23.557785 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.45617479] Tmp Energy: -23.5577847409 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -23.557785 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.45617478] Tmp Energy: -23.5577847409 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -23.557785 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.45617479] Tmp Energy: -23.5577847409 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -23.557785 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.45617482] Tmp Energy: -23.5577847409 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -23.557785 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.45617478] Tmp Energy: -23.5577847409 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.4561747908592224, 4.515127839720246] Optimization terminated successfully. Current function value: -23.934811 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.38728887 5.82604338] Tmp Energy: -23.9348114713 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.4561747908592224, 4.7973233297027615] Optimization terminated successfully. Current function value: -23.934811 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.38728884 5.82604331] Tmp Energy: -23.9348114713 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.4561747908592224, 5.079518819685277] Optimization terminated successfully. Current function value: -23.934811 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.38728887 5.82604331] Tmp Energy: -23.9348114713 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.4561747908592224, 5.361714309667792] Optimization terminated successfully. Current function value: -23.934811 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.38728887 5.82604334] Tmp Energy: -23.9348114713 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.4561747908592224, 5.643909799650308] Optimization terminated successfully. Current function value: -23.934811 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [3.38728886 5.82604327] Tmp Energy: -23.9348114713 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.4561747908592224, 5.926105289632823] Optimization terminated successfully. Current function value: -23.934811 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [3.38728887 5.82604329] Tmp Energy: -23.9348114713 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.4561747908592224, 6.208300779615339] Optimization terminated successfully. Current function value: -23.934811 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.38728885 5.82604334] Tmp Energy: -23.9348114713 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.4561747908592224, 6.490496269597854] Optimization terminated successfully. Current function value: -23.934811 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.38728886 5.82604332] Tmp Energy: -23.9348114713 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.4561747908592224, 6.772691759580369] Optimization terminated successfully. Current function value: -23.934811 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.38728886 5.82604329] Tmp Energy: -23.9348114713 -------- Lattice Constants: [3.38728886 5.82604327] Energy: -23.9348114713 Lattice Constants: 3.38728886221 5.82604326574 [ { "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" [ "Zr" "Zr" ] } "a" { "source-value" 3.3872888622136665 "source-unit" "angstrom" } "c" { "source-value" 5.8260432657446275 "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" 23.93481147134147 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zr" "Zr" ] } "a" { "source-value" 3.3872888622136665 "source-unit" "angstrom" } "c" { "source-value" 5.8260432657446275 "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" } } ]