Element = Lattice = Model = Element: Si Lattice: hcp Model: EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 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: -3.228671 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [ 2.86262687] Tmp Energy: -3.22867053992 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.228671 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [ 2.86262687] Tmp Energy: -3.22867053992 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.228671 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.86262687] Tmp Energy: -3.22867053992 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.228671 Iterations: 32 Function evaluations: 66 Tmp Lattice Constants: [ 2.86262687] Tmp Energy: -3.22867053992 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.228671 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [ 2.86262687] Tmp Energy: -3.22867053992 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8626268684864069, 3.7397200809455913] Optimization terminated successfully. Current function value: -3.605354 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [ 3.22030757 3.75335422] Tmp Energy: -3.60535398933 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8626268684864069, 3.9734525860046905] Optimization terminated successfully. Current function value: -3.605354 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [ 3.22030757 3.75335422] Tmp Energy: -3.60535398933 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8626268684864069, 4.2071850910637902] Optimization terminated successfully. Current function value: -3.605354 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [ 3.22030755 3.75335425] Tmp Energy: -3.60535398933 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8626268684864069, 4.4409175961228895] Optimization terminated successfully. Current function value: -3.605354 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [ 3.22030757 3.75335423] Tmp Energy: -3.60535398933 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8626268684864069, 4.6746501011819888] Optimization terminated successfully. Current function value: -3.605354 Iterations: 87 Function evaluations: 180 Tmp Lattice Constants: [ 3.22030758 3.75335422] Tmp Energy: -3.60535398933 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8626268684864069, 4.908382606241088] Optimization terminated successfully. Current function value: -3.605354 Iterations: 81 Function evaluations: 175 Tmp Lattice Constants: [ 3.22030757 3.75335422] Tmp Energy: -3.60535398933 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8626268684864069, 5.1421151113001882] Optimization terminated successfully. Current function value: -3.742010 Iterations: 96 Function evaluations: 219 Tmp Lattice Constants: [ 2.56022812 6.01378846] Tmp Energy: -3.74201001778 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8626268684864069, 5.3758476163592865] Optimization terminated successfully. Current function value: -3.742010 Iterations: 88 Function evaluations: 202 Tmp Lattice Constants: [ 2.56022813 6.14949507] Tmp Energy: -3.74201001778 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8626268684864069, 5.6095801214183867] Optimization terminated successfully. Current function value: -3.742010 Iterations: 92 Function evaluations: 221 Tmp Lattice Constants: [ 2.56022812 6.33535265] Tmp Energy: -3.74201001778 -------- Lattice Constants: [ 2.56022812 6.33535265] Energy: -3.74201001778 Lattice Constants: 2.56022812411 6.3353526485 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 2.5602281241087823 "source-unit" "angstrom" } "c" { "source-value" 6.3353526484978806 "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" 3.7420100177785414 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.5602281241087823 "source-unit" "angstrom" } "c" { "source-value" 6.3353526484978806 "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" } } ]