Element = Lattice = Model = Element: Mg Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mg__MO_894868634445_000 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: -1.550003 Iterations: 40 Function evaluations: 88 Tmp Lattice Constants: [3.19628859] Tmp Energy: -1.5500026465513288 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.550003 Iterations: 42 Function evaluations: 90 Tmp Lattice Constants: [3.19628856] Tmp Energy: -1.5500026465513357 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.550003 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.19628856] Tmp Energy: -1.5500026465513335 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.550003 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.19628858] Tmp Energy: -1.55000264655133 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.550003 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.19628858] Tmp Energy: -1.5500026465513335 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.196288556826767, 4.175613885291954] Optimization terminated successfully. Current function value: -1.550014 Iterations: 118 Function evaluations: 233 Tmp Lattice Constants: [3.1970706 5.21123878] Tmp Energy: -1.5500137473961606 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.196288556826767, 4.436589753122701] Optimization terminated successfully. Current function value: -1.550014 Iterations: 113 Function evaluations: 227 Tmp Lattice Constants: [3.19707062 5.2112385 ] Tmp Energy: -1.5500137473961455 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.196288556826767, 4.697565620953448] Optimization terminated successfully. Current function value: -1.550014 Iterations: 134 Function evaluations: 253 Tmp Lattice Constants: [3.1970706 5.21123869] Tmp Energy: -1.5500137473961584 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.196288556826767, 4.958541488784195] Optimization terminated successfully. Current function value: -1.550014 Iterations: 114 Function evaluations: 228 Tmp Lattice Constants: [3.19707059 5.21123889] Tmp Energy: -1.5500137473961613 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.196288556826767, 5.219517356614942] Optimization terminated successfully. Current function value: -1.550014 Iterations: 115 Function evaluations: 219 Tmp Lattice Constants: [3.19706999 5.21124519] Tmp Energy: -1.5500137473894895 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.196288556826767, 5.480493224445689] Optimization terminated successfully. Current function value: -1.550014 Iterations: 108 Function evaluations: 217 Tmp Lattice Constants: [3.19707069 5.21123782] Tmp Energy: -1.5500137473960047 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.196288556826767, 5.741469092276437] Optimization terminated successfully. Current function value: -1.550014 Iterations: 124 Function evaluations: 247 Tmp Lattice Constants: [3.1970706 5.21123876] Tmp Energy: -1.55001374739616 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.196288556826767, 6.002444960107183] Optimization terminated successfully. Current function value: -1.550014 Iterations: 132 Function evaluations: 262 Tmp Lattice Constants: [3.19707057 5.21123911] Tmp Energy: -1.5500137473961264 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.196288556826767, 6.26342082793793] Optimization terminated successfully. Current function value: -1.550014 Iterations: 117 Function evaluations: 238 Tmp Lattice Constants: [3.19707059 5.2112388 ] Tmp Energy: -1.5500137473961606 -------- Lattice Constants: [3.19707059 5.21123889] Energy: -1.5500137473961613 Lattice Constants: 3.1970705857752977 5.211238887199025 [ { "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" 3.1970705857752977 "source-unit" "angstrom" } "c" { "source-value" 5.211238887199025 "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" 1.5500137473961613 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.1970705857752977 "source-unit" "angstrom" } "c" { "source-value" 5.211238887199025 "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" } } ]