Element = Lattice = Model = Element: Mg Lattice: hcp Model: EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_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: -1.457634 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 3.20551834] Tmp Energy: -1.45763392028 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.457634 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 3.20551838] Tmp Energy: -1.45763392028 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.457634 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 3.20551834] Tmp Energy: -1.45763392028 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.457634 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 3.20551834] Tmp Energy: -1.45763392028 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.457634 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [ 3.20551836] Tmp Energy: -1.45763392028 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2055183351039922, 4.1876716171416746] Optimization terminated successfully. Current function value: -1.461900 Iterations: 80 Function evaluations: 162 Tmp Lattice Constants: [ 3.15729544 5.38840959] Tmp Energy: -1.46189969024 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2055183351039922, 4.4494010932130292] Optimization terminated successfully. Current function value: -1.461900 Iterations: 80 Function evaluations: 166 Tmp Lattice Constants: [ 3.15729546 5.38840965] Tmp Energy: -1.46189969024 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2055183351039922, 4.7111305692843839] Optimization terminated successfully. Current function value: -1.461900 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [ 3.1572955 5.38840951] Tmp Energy: -1.46189969024 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2055183351039922, 4.9728600453557386] Optimization terminated successfully. Current function value: -1.461900 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [ 3.15729545 5.38840963] Tmp Energy: -1.46189969024 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2055183351039922, 5.2345895214270932] Optimization terminated successfully. Current function value: -1.461900 Iterations: 64 Function evaluations: 146 Tmp Lattice Constants: [ 3.15729551 5.38840947] Tmp Energy: -1.46189969024 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2055183351039922, 5.4963189974984479] Optimization terminated successfully. Current function value: -1.461900 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [ 3.15729543 5.38840957] Tmp Energy: -1.46189969024 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2055183351039922, 5.7580484735698034] Optimization terminated successfully. Current function value: -1.461900 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [ 3.15729549 5.38840958] Tmp Energy: -1.46189969024 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2055183351039922, 6.0197779496411563] Optimization terminated successfully. Current function value: -1.461900 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [ 3.1572955 5.38840961] Tmp Energy: -1.46189969024 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2055183351039922, 6.2815074257125119] Optimization terminated successfully. Current function value: -1.461900 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [ 3.15729549 5.38840957] Tmp Energy: -1.46189969024 -------- Lattice Constants: [ 3.15729545 5.38840963] Energy: -1.46189969024 Lattice Constants: 3.15729545278 5.38840963274 [ { "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" [ "Mg" "Mg" ] } "a" { "source-value" 3.1572954527789907 "source-unit" "angstrom" } "c" { "source-value" 5.3884096327390498 "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" 1.4618996902436474 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.1572954527789907 "source-unit" "angstrom" } "c" { "source-value" 5.3884096327390498 "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" } } ]