Element = Lattice = Model = Element: B 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: -22.901839 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [1.67871348] Tmp Energy: -22.9018389943 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -22.901839 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [1.67871349] Tmp Energy: -22.9018389943 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -22.901839 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [1.67871346] Tmp Energy: -22.9018389943 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -22.901839 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [1.67871349] Tmp Energy: -22.9018389943 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -22.901839 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [1.67871349] Tmp Energy: -22.9018389943 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.6787134841084477, 2.193062112210909] Optimization terminated successfully. Current function value: -23.268368 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [1.64525459 2.82979248] Tmp Energy: -23.268367813 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.6787134841084477, 2.3301284942240903] Optimization terminated successfully. Current function value: -23.268368 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [1.6452546 2.82979244] Tmp Energy: -23.268367813 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.6787134841084477, 2.4671948762372726] Optimization terminated successfully. Current function value: -23.268368 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [1.64525459 2.82979248] Tmp Energy: -23.268367813 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.6787134841084477, 2.604261258250454] Optimization terminated successfully. Current function value: -23.268368 Iterations: 77 Function evaluations: 155 Tmp Lattice Constants: [1.64525458 2.82979249] Tmp Energy: -23.268367813 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.6787134841084477, 2.741327640263636] Optimization terminated successfully. Current function value: -23.268368 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [1.64525459 2.8297925 ] Tmp Energy: -23.268367813 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.6787134841084477, 2.878394022276818] Optimization terminated successfully. Current function value: -23.268368 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [1.64525458 2.82979251] Tmp Energy: -23.268367813 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.6787134841084477, 3.0154604042899997] Optimization terminated successfully. Current function value: -23.268368 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [1.6452546 2.82979248] Tmp Energy: -23.268367813 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.6787134841084477, 3.152526786303181] Optimization terminated successfully. Current function value: -23.268368 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [1.64525459 2.8297925 ] Tmp Energy: -23.268367813 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.6787134841084477, 3.289593168316363] Optimization terminated successfully. Current function value: -23.268368 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [1.6452546 2.82979245] Tmp Energy: -23.268367813 -------- Lattice Constants: [1.64525459 2.82979248] Energy: -23.268367813 Lattice Constants: 1.64525459214 2.82979247679 [ { "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" [ "B" "B" ] } "a" { "source-value" 1.645254592139153 "source-unit" "angstrom" } "c" { "source-value" 2.829792476790236 "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" 23.268367813010457 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "B" "B" ] } "a" { "source-value" 1.645254592139153 "source-unit" "angstrom" } "c" { "source-value" 2.829792476790236 "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" } } ]