Element = Lattice = Model = Element: Cr Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Cr__MO_859700307573_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: -3.795089 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.57364287] Tmp Energy: -3.79508937368 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.795089 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [ 2.57364286] Tmp Energy: -3.79508937368 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.795089 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [ 2.57364286] Tmp Energy: -3.79508937368 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.795089 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [ 2.57364289] Tmp Energy: -3.79508937368 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.795089 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 2.57364286] Tmp Energy: -3.79508937368 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5736428869189694, 3.3621929883172812] Optimization terminated successfully. Current function value: -3.808363 Iterations: 73 Function evaluations: 162 Tmp Lattice Constants: [ 2.54189975 4.30171495] Tmp Energy: -3.80836331541 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5736428869189694, 3.5723300500871109] Optimization terminated successfully. Current function value: -3.808363 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [ 2.54189978 4.30171479] Tmp Energy: -3.80836331541 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5736428869189694, 3.7824671118569415] Optimization terminated successfully. Current function value: -3.808363 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [ 2.54189976 4.3017149 ] Tmp Energy: -3.80836331541 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5736428869189694, 3.9926041736267712] Optimization terminated successfully. Current function value: -3.808363 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [ 2.54189973 4.30171489] Tmp Energy: -3.80836331541 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5736428869189694, 4.2027412353966014] Optimization terminated successfully. Current function value: -3.808363 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [ 2.54189975 4.30171488] Tmp Energy: -3.80836331541 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5736428869189694, 4.412878297166432] Optimization terminated successfully. Current function value: -3.808363 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [ 2.54189972 4.30171487] Tmp Energy: -3.80836331541 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5736428869189694, 4.6230153589362617] Optimization terminated successfully. Current function value: -3.808363 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [ 2.54189976 4.30171491] Tmp Energy: -3.80836331541 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5736428869189694, 4.8331524207060914] Optimization terminated successfully. Current function value: -3.808363 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [ 2.54189976 4.30171488] Tmp Energy: -3.80836331541 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5736428869189694, 5.0432894824759211] Optimization terminated successfully. Current function value: -3.808363 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [ 2.54189977 4.30171487] Tmp Energy: -3.80836331541 -------- Lattice Constants: [ 2.54189975 4.30171495] Energy: -3.80836331541 Lattice Constants: 2.54189975346 4.30171495252 [ { "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" 2.5418997534643477 "source-unit" "angstrom" } "c" { "source-value" 4.3017149525160967 "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" 3.8083633154096366 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.5418997534643477 "source-unit" "angstrom" } "c" { "source-value" 4.3017149525160967 "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" } } ]