Element = Lattice = Model = Element: Cr Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_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: -3.681644 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.57725102] Tmp Energy: -3.681643501208464 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.681644 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.57725102] Tmp Energy: -3.6816435012084625 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.681644 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.57725102] Tmp Energy: -3.6816435012084634 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.681644 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.57725103] Tmp Energy: -3.6816435012084656 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.681644 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.57725102] Tmp Energy: -3.6816435012084616 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5772510252892973, 3.3669066405459] Optimization terminated successfully. Current function value: -3.681681 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.57542128 4.21457003] Tmp Energy: -3.6816812508408496 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5772510252892973, 3.5773383055800183] Optimization terminated successfully. Current function value: -3.681681 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.57542126 4.21457 ] Tmp Energy: -3.681681250840854 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5772510252892973, 3.7877699706141374] Optimization terminated successfully. Current function value: -3.681681 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.57542127 4.21457003] Tmp Energy: -3.6816812508408483 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5772510252892973, 3.9982016356482557] Optimization terminated successfully. Current function value: -3.681681 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.57542126 4.21457003] Tmp Energy: -3.681681250840851 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5772510252892973, 4.208633300682375] Optimization terminated successfully. Current function value: -3.681681 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.57542128 4.21457001] Tmp Energy: -3.6816812508408514 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5772510252892973, 4.419064965716494] Optimization terminated successfully. Current function value: -3.681681 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.57542125 4.21456999] Tmp Energy: -3.681681250840847 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5772510252892973, 4.629496630750613] Optimization terminated successfully. Current function value: -3.681681 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.57542126 4.21457005] Tmp Energy: -3.681681250840848 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5772510252892973, 4.8399282957847305] Optimization terminated successfully. Current function value: -3.681681 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.57542129 4.21456999] Tmp Energy: -3.68168125084085 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5772510252892973, 5.05035996081885] Optimization terminated successfully. Current function value: -3.681681 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.57542127 4.21457002] Tmp Energy: -3.68168125084085 -------- Lattice Constants: [2.57542126 4.21457 ] Energy: -3.681681250840854 Lattice Constants: 2.575421262395736 4.21456999983684 [ { "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" [ "Cr" "Cr" ] } "a" { "source-value" 2.575421262395736 "source-unit" "angstrom" } "c" { "source-value" 4.21456999983684 "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" 3.681681250840854 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.575421262395736 "source-unit" "angstrom" } "c" { "source-value" 4.21456999983684 "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" } } ]