Element = Lattice = Model = Element: Mg Lattice: hcp Model: EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 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: -1.528663 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.18126137] Tmp Energy: -1.5286625736693715 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.528663 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.18126133] Tmp Energy: -1.528662573669356 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.528663 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.18126139] Tmp Energy: -1.5286625736693686 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.528663 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [3.18126139] Tmp Energy: -1.5286625736693673 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.528663 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [3.1812614] Tmp Energy: -1.5286625736693564 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1812613677233497, 4.155982447653723] Optimization terminated successfully. Current function value: -1.528686 Iterations: 73 Function evaluations: 161 Tmp Lattice Constants: [3.18421461 5.18442361] Tmp Energy: -1.528686070984868 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1812613677233497, 4.41573135063208] Optimization terminated successfully. Current function value: -1.528686 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.18421468 5.18442364] Tmp Energy: -1.5286860709848795 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1812613677233497, 4.675480253610438] Optimization terminated successfully. Current function value: -1.528686 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [3.18421467 5.18442352] Tmp Energy: -1.5286860709848764 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1812613677233497, 4.935229156588795] Optimization terminated successfully. Current function value: -1.528686 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [3.18421471 5.18442339] Tmp Energy: -1.528686070984874 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1812613677233497, 5.194978059567153] Optimization terminated successfully. Current function value: -1.528686 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.18421469 5.1844235 ] Tmp Energy: -1.528686070984875 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1812613677233497, 5.454726962545511] Optimization terminated successfully. Current function value: -1.528686 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.18421465 5.18442345] Tmp Energy: -1.5286860709848715 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1812613677233497, 5.714475865523869] Optimization terminated successfully. Current function value: -1.528686 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [3.18421467 5.18442346] Tmp Energy: -1.528686070984875 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1812613677233497, 5.974224768502225] Optimization terminated successfully. Current function value: -1.528686 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [3.18421472 5.18442352] Tmp Energy: -1.5286860709848744 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1812613677233497, 6.233973671480583] Optimization terminated successfully. Current function value: -1.528686 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.1842147 5.18442365] Tmp Energy: -1.5286860709848773 -------- Lattice Constants: [3.18421468 5.18442364] Energy: -1.5286860709848795 Lattice Constants: 3.18421467819728 5.184423635974088 [ { "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" 3.18421467819728 "source-unit" "angstrom" } "c" { "source-value" 5.184423635974088 "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" 1.5286860709848795 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.18421467819728 "source-unit" "angstrom" } "c" { "source-value" 5.184423635974088 "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" } } ]