Element = Lattice = Model = Element: Ar Lattice: hcp Model: Morse_QuinticSmoothed_Jelinek_1972_Ar__MO_908645784389_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: -0.093757 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.71396973] Tmp Energy: -0.09375715155849366 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.093757 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.71396974] Tmp Energy: -0.0937571515584936 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.093757 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.71396972] Tmp Energy: -0.09375715155849355 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.093757 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.71396977] Tmp Energy: -0.09375715155849333 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.093757 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.71396972] Tmp Energy: -0.09375715155849358 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.713969730958346, 4.85190973919449] Optimization terminated successfully. Current function value: -0.093757 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [3.71447682 6.06320681] Tmp Energy: -0.0937572166556349 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.713969730958346, 5.155154097894145] Optimization terminated successfully. Current function value: -0.093757 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.71447682 6.06320678] Tmp Energy: -0.09375721665563484 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.713969730958346, 5.458398456593801] Optimization terminated successfully. Current function value: -0.093757 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.71447681 6.06320677] Tmp Energy: -0.09375721665563486 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.713969730958346, 5.761642815293456] Optimization terminated successfully. Current function value: -0.093757 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.71447681 6.06320677] Tmp Energy: -0.09375721665563486 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.713969730958346, 6.064887173993112] Optimization terminated successfully. Current function value: -0.093757 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.71447682 6.0632068 ] Tmp Energy: -0.09375721665563488 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.713969730958346, 6.368131532692768] Optimization terminated successfully. Current function value: -0.093757 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.71447683 6.06320681] Tmp Energy: -0.0937572166556348 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.713969730958346, 6.671375891392424] Optimization terminated successfully. Current function value: -0.093757 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.71447683 6.06320676] Tmp Energy: -0.09375721665563491 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.713969730958346, 6.974620250092078] Optimization terminated successfully. Current function value: -0.093757 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.71447682 6.06320679] Tmp Energy: -0.09375721665563494 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.713969730958346, 7.2778646087917345] Optimization terminated successfully. Current function value: -0.093757 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.71447682 6.0632068 ] Tmp Energy: -0.09375721665563486 -------- Lattice Constants: [3.71447682 6.06320679] Energy: -0.09375721665563494 Lattice Constants: 3.7144768176950453 6.0632067938217045 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 3.7144768176950453 "source-unit" "angstrom" } "c" { "source-value" 6.0632067938217045 "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" 0.09375721665563494 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.7144768176950453 "source-unit" "angstrom" } "c" { "source-value" 6.0632067938217045 "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" } } ]