Element = Lattice = Model = Element: Eu 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: -3.318440 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.9104105] Tmp Energy: -3.31844017787 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.318440 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.91041048] Tmp Energy: -3.31844017787 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.318440 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.91041048] Tmp Energy: -3.31844017787 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.318440 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.91041051] Tmp Energy: -3.31844017787 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.318440 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.91041048] Tmp Energy: -3.31844017787 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.910410476010296, 5.108538853898189] Optimization terminated successfully. Current function value: -3.371550 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.83247104 6.59174436] Tmp Energy: -3.37154962963 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.910410476010296, 5.427822532266825] Optimization terminated successfully. Current function value: -3.371550 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [3.83247107 6.59174427] Tmp Energy: -3.37154962963 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.910410476010296, 5.7471062106354625] Optimization terminated successfully. Current function value: -3.371550 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [3.83247104 6.59174437] Tmp Energy: -3.37154962963 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.910410476010296, 6.066389889004099] Optimization terminated successfully. Current function value: -3.371550 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.83247102 6.59174443] Tmp Energy: -3.37154962963 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.910410476010296, 6.385673567372736] Optimization terminated successfully. Current function value: -3.371550 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.83247106 6.59174435] Tmp Energy: -3.37154962963 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.910410476010296, 6.704957245741373] Optimization terminated successfully. Current function value: -3.371550 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [3.83247104 6.59174434] Tmp Energy: -3.37154962963 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.910410476010296, 7.0242409241100106] Optimization terminated successfully. Current function value: -3.371550 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [3.83247104 6.59174429] Tmp Energy: -3.37154962963 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.910410476010296, 7.343524602478646] Optimization terminated successfully. Current function value: -3.371550 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [3.83247104 6.59174442] Tmp Energy: -3.37154962963 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.910410476010296, 7.662808280847283] Optimization terminated successfully. Current function value: -3.371550 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [3.83247106 6.59174435] Tmp Energy: -3.37154962963 -------- Lattice Constants: [3.83247104 6.59174442] Energy: -3.37154962963 Lattice Constants: 3.83247103523 6.59174441531 [ { "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" [ "Eu" "Eu" ] } "a" { "source-value" 3.832471035234539 "source-unit" "angstrom" } "c" { "source-value" 6.59174441530757 "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" 3.3715496296333454 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Eu" "Eu" ] } "a" { "source-value" 3.832471035234539 "source-unit" "angstrom" } "c" { "source-value" 6.59174441530757 "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" } } ]