Element = Lattice = Model = Element: Mg Lattice: hcp Model: EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 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: -1.342799 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.12481862] Tmp Energy: -1.3427993781036611 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.342799 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.12481861] Tmp Energy: -1.342799378103663 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.342799 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.12481862] Tmp Energy: -1.3427993781036613 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.342799 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.12481859] Tmp Energy: -1.3427993781036627 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.342799 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [3.12481858] Tmp Energy: -1.342799378103662 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1248186071519735, 4.0822459340142805] Optimization terminated successfully. Current function value: -1.343586 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.10894267 5.15952195] Tmp Energy: -1.3435863957955796 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1248186071519735, 4.337386304890173] Optimization terminated successfully. Current function value: -1.343586 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [3.10894267 5.15952203] Tmp Energy: -1.3435863957955791 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1248186071519735, 4.592526675766066] Optimization terminated successfully. Current function value: -1.343586 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [3.10894269 5.15952198] Tmp Energy: -1.3435863957955803 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1248186071519735, 4.847667046641958] Optimization terminated successfully. Current function value: -1.343586 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [3.10894264 5.15952203] Tmp Energy: -1.3435863957955778 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1248186071519735, 5.102807417517851] Optimization terminated successfully. Current function value: -1.343586 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [3.10894267 5.15952192] Tmp Energy: -1.3435863957955794 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1248186071519735, 5.357947788393743] Optimization terminated successfully. Current function value: -1.343586 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.10894267 5.15952196] Tmp Energy: -1.3435863957955787 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1248186071519735, 5.613088159269636] Optimization terminated successfully. Current function value: -1.343586 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.10894268 5.159522 ] Tmp Energy: -1.3435863957955794 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1248186071519735, 5.868228530145528] Optimization terminated successfully. Current function value: -1.343586 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.10894266 5.15952205] Tmp Energy: -1.3435863957955787 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1248186071519735, 6.123368901021421] Optimization terminated successfully. Current function value: -1.343586 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.10894266 5.15952199] Tmp Energy: -1.3435863957955791 -------- Lattice Constants: [3.10894269 5.15952198] Energy: -1.3435863957955803 Lattice Constants: 3.1089426886638885 5.159521984674677 [ { "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" 3.1089426886638885 "source-unit" "angstrom" } "c" { "source-value" 5.159521984674677 "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" 1.3435863957955803 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.1089426886638885 "source-unit" "angstrom" } "c" { "source-value" 5.159521984674677 "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" } } ]