Element = Lattice = Model = Element: Sr Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Sr__MO_497591319122_001 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: -1.697285 Iterations: 40 Function evaluations: 89 Tmp Lattice Constants: [ 4.30717744] Tmp Energy: -1.69728456115 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.697285 Iterations: 40 Function evaluations: 87 Tmp Lattice Constants: [ 4.30717757] Tmp Energy: -1.69728456115 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.697285 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [ 4.30717748] Tmp Energy: -1.69728456115 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.697285 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [ 4.30717745] Tmp Energy: -1.69728456115 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.697285 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 4.30717754] Tmp Energy: -1.69728456115 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.3071774784475565, 5.6268730953621358] Optimization terminated successfully. Current function value: -1.700348 Iterations: 74 Function evaluations: 162 Tmp Lattice Constants: [ 4.26042256 7.18179824] Tmp Energy: -1.70034793594 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.3071774784475565, 5.9785526638222679] Optimization terminated successfully. Current function value: -1.700348 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [ 4.26042249 7.18179821] Tmp Energy: -1.70034793594 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.3071774784475565, 6.3302322322824018] Optimization terminated successfully. Current function value: -1.700348 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [ 4.26042247 7.18179815] Tmp Energy: -1.70034793594 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.3071774784475565, 6.6819118007425349] Optimization terminated successfully. Current function value: -1.700348 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [ 4.26042247 7.18179825] Tmp Energy: -1.70034793594 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.3071774784475565, 7.0335913692026688] Optimization terminated successfully. Current function value: -1.700348 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [ 4.26042251 7.1817981 ] Tmp Energy: -1.70034793594 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.3071774784475565, 7.3852709376628027] Optimization terminated successfully. Current function value: -1.700348 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [ 4.26042254 7.18179834] Tmp Energy: -1.70034793594 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.3071774784475565, 7.7369505061229367] Optimization terminated successfully. Current function value: -1.700348 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [ 4.26042256 7.18179799] Tmp Energy: -1.70034793594 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.3071774784475565, 8.0886300745830688] Optimization terminated successfully. Current function value: -1.700348 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [ 4.26042264 7.1817981 ] Tmp Energy: -1.70034793594 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.3071774784475565, 8.4403096430432019] Optimization terminated successfully. Current function value: -1.700348 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [ 4.26042253 7.1817983 ] Tmp Energy: -1.70034793594 -------- Lattice Constants: [ 4.26042256 7.18179824] Energy: -1.70034793594 Lattice Constants: 4.26042256058 7.18179824131 [ { "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" [ "Sr" "Sr" ] } "a" { "source-value" 4.2604225605784913 "source-unit" "angstrom" } "c" { "source-value" 7.181798241305156 "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" 1.7003479359396971 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sr" "Sr" ] } "a" { "source-value" 4.2604225605784913 "source-unit" "angstrom" } "c" { "source-value" 7.181798241305156 "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" } } ]