Element = Lattice = Model = Element: Mo Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_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: -6.843786 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.79448475] Tmp Energy: -6.843785579651556 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.843786 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.79448476] Tmp Energy: -6.843785579651536 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.843786 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.79448474] Tmp Energy: -6.843785579651519 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.843786 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.79448475] Tmp Energy: -6.84378557965155 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.843786 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.79448475] Tmp Energy: -6.843785579651553 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.794484746456148, 3.6506995854978053] Optimization terminated successfully. Current function value: -6.843786 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.79455115 4.56315807] Tmp Energy: -6.843785661534919 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.794484746456148, 3.8788683095914176] Optimization terminated successfully. Current function value: -6.843786 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.79455112 4.56315795] Tmp Energy: -6.843785661534867 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.794484746456148, 4.107037033685031] Optimization terminated successfully. Current function value: -6.843786 Iterations: 78 Function evaluations: 167 Tmp Lattice Constants: [2.79455118 4.56315798] Tmp Energy: -6.843785661534902 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.794484746456148, 4.335205757778644] Optimization terminated successfully. Current function value: -6.843786 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.79455115 4.56315801] Tmp Energy: -6.843785661534886 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.794484746456148, 4.563374481872256] Optimization terminated successfully. Current function value: -6.843786 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.79455115 4.56315797] Tmp Energy: -6.843785661534885 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.794484746456148, 4.791543205965869] Optimization terminated successfully. Current function value: -6.843786 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.79455114 4.56315804] Tmp Energy: -6.843785661534891 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.794484746456148, 5.019711930059483] Optimization terminated successfully. Current function value: -6.843786 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.79455117 4.56315797] Tmp Energy: -6.843785661534882 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.794484746456148, 5.247880654153095] Optimization terminated successfully. Current function value: -6.843786 Iterations: 69 Function evaluations: 156 Tmp Lattice Constants: [2.79455118 4.56315809] Tmp Energy: -6.8437856615349 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.794484746456148, 5.4760493782467075] Optimization terminated successfully. Current function value: -6.843786 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.79455117 4.56315798] Tmp Energy: -6.8437856615349 -------- Lattice Constants: [2.79455115 4.56315807] Energy: -6.843785661534919 Lattice Constants: 2.794551148781441 4.563158072183957 [ { "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" 2.794551148781441 "source-unit" "angstrom" } "c" { "source-value" 4.563158072183957 "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" 6.843785661534919 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.794551148781441 "source-unit" "angstrom" } "c" { "source-value" 4.563158072183957 "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" } } ]