Element = Lattice = Model = Element: Mo Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Mo__MO_666830945336_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: -6.608492 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.81211104] Tmp Energy: -6.6084916972 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.608492 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.81211102] Tmp Energy: -6.6084916972 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.608492 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.81211101] Tmp Energy: -6.6084916972 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.608492 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [ 2.81211101] Tmp Energy: -6.6084916972 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.608492 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.81211101] Tmp Energy: -6.6084916972 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8121110193431376, 3.6737264519725672] Optimization terminated successfully. Current function value: -6.635144 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [ 2.77622444 4.70320841] Tmp Energy: -6.63514377949 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8121110193431376, 3.9033343552208524] Optimization terminated successfully. Current function value: -6.635144 Iterations: 77 Function evaluations: 157 Tmp Lattice Constants: [ 2.77622441 4.7032085 ] Tmp Energy: -6.63514377949 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8121110193431376, 4.1329422584691384] Optimization terminated successfully. Current function value: -6.635144 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [ 2.77622445 4.70320839] Tmp Energy: -6.63514377949 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8121110193431376, 4.3625501617174232] Optimization terminated successfully. Current function value: -6.635144 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 2.77622445 4.70320846] Tmp Energy: -6.63514377949 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8121110193431376, 4.5921580649657088] Optimization terminated successfully. Current function value: -6.635144 Iterations: 63 Function evaluations: 141 Tmp Lattice Constants: [ 2.77622443 4.70320845] Tmp Energy: -6.63514377949 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8121110193431376, 4.8217659682139944] Optimization terminated successfully. Current function value: -6.635144 Iterations: 63 Function evaluations: 138 Tmp Lattice Constants: [ 2.77622443 4.70320838] Tmp Energy: -6.63514377949 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8121110193431376, 5.05137387146228] Optimization terminated successfully. Current function value: -6.635144 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [ 2.77622442 4.70320845] Tmp Energy: -6.63514377949 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8121110193431376, 5.2809817747105647] Optimization terminated successfully. Current function value: -6.635144 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [ 2.77622443 4.70320846] Tmp Energy: -6.63514377949 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8121110193431376, 5.5105896779588504] Optimization terminated successfully. Current function value: -6.635144 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [ 2.77622444 4.70320834] Tmp Energy: -6.63514377949 -------- Lattice Constants: [ 2.77622442 4.70320845] Energy: -6.63514377949 Lattice Constants: 2.77622442031 4.7032084492 [ { "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" 2.7762244203139854 "source-unit" "angstrom" } "c" { "source-value" 4.7032084492002237 "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" 6.6351437794871204 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.7762244203139854 "source-unit" "angstrom" } "c" { "source-value" 4.7032084492002237 "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" } } ]