Element = Lattice = Model = Element: Mg Lattice: hcp Model: IMD_EAM_Schopf_MgZn__MO_710767216198_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: -1.296584 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [ 3.08925999] Tmp Energy: -1.29658428491 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.296584 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [ 3.08926] Tmp Energy: -1.29658428491 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.296584 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 3.08925999] Tmp Energy: -1.29658428491 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.296584 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [ 3.08926] Tmp Energy: -1.29658428491 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.296584 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [ 3.08926] Tmp Energy: -1.29658428491 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.089260000688955, 4.0357923650549061] Optimization terminated successfully. Current function value: -1.301462 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [ 3.05952471 5.17380033] Tmp Energy: -1.30146226053 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.089260000688955, 4.2880293878708375] Optimization terminated successfully. Current function value: -1.301462 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [ 3.05952471 5.17380028] Tmp Energy: -1.30146226053 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.089260000688955, 4.5402664106867698] Optimization terminated successfully. Current function value: -1.301462 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [ 3.05952471 5.17380029] Tmp Energy: -1.30146226053 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.089260000688955, 4.7925034335027004] Optimization terminated successfully. Current function value: -1.301462 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [ 3.0595247 5.17380035] Tmp Energy: -1.30146226053 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.089260000688955, 5.0447404563186327] Optimization terminated successfully. Current function value: -1.301462 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [ 3.05952469 5.17380031] Tmp Energy: -1.30146226053 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.089260000688955, 5.296977479134565] Optimization terminated successfully. Current function value: -1.301462 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [ 3.05952471 5.17380037] Tmp Energy: -1.30146226053 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.089260000688955, 5.5492145019504964] Optimization terminated successfully. Current function value: -1.301462 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 3.05952472 5.17380033] Tmp Energy: -1.30146226053 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.089260000688955, 5.8014515247664269] Optimization terminated successfully. Current function value: -1.301462 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [ 3.0595247 5.17380029] Tmp Energy: -1.30146226053 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.089260000688955, 6.0536885475823592] Optimization terminated successfully. Current function value: -1.301462 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [ 3.0595247 5.17380031] Tmp Energy: -1.30146226053 -------- Lattice Constants: [ 3.0595247 5.17380035] Energy: -1.30146226053 Lattice Constants: 3.05952470318 5.17380035423 [ { "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" 3.0595247031786621 "source-unit" "angstrom" } "c" { "source-value" 5.1738003542293898 "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" 1.3014622605340684 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.0595247031786621 "source-unit" "angstrom" } "c" { "source-value" 5.1738003542293898 "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" } } ]