Element = Lattice = Model = Element: Zr Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -25.414319 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.40399861] Tmp Energy: -25.41431947050353 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -25.414319 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.4039986] Tmp Energy: -25.414319470503482 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -25.414319 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.40399861] Tmp Energy: -25.414319470503543 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -25.414319 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [3.40399859] Tmp Energy: -25.41431947050346 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -25.414319 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [3.40399861] Tmp Energy: -25.414319470503543 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.403998613357544, 4.446965166862649] Optimization terminated successfully. Current function value: -25.414320 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.40397596 5.55878037] Tmp Energy: -25.414319514283935 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.403998613357544, 4.724900489791564] Optimization terminated successfully. Current function value: -25.414320 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [3.40397594 5.55878045] Tmp Energy: -25.414319514283836 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.403998613357544, 5.0028358127204795] Optimization terminated successfully. Current function value: -25.414320 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.40397597 5.55878044] Tmp Energy: -25.4143195142839 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.403998613357544, 5.2807711356493945] Optimization terminated successfully. Current function value: -25.414320 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.40397599 5.55878036] Tmp Energy: -25.414319514283893 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.403998613357544, 5.55870645857831] Optimization terminated successfully. Current function value: -25.414320 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [3.40397594 5.55878041] Tmp Energy: -25.414319514283832 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.403998613357544, 5.836641781507226] Optimization terminated successfully. Current function value: -25.414320 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.40397597 5.55878036] Tmp Energy: -25.41431951428395 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.403998613357544, 6.114577104436142] Optimization terminated successfully. Current function value: -25.414320 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [3.40397599 5.55878028] Tmp Energy: -25.41431951428386 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.403998613357544, 6.392512427365056] Optimization terminated successfully. Current function value: -25.414320 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [3.40397597 5.55878036] Tmp Energy: -25.41431951428387 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.403998613357544, 6.670447750293972] Optimization terminated successfully. Current function value: -25.414320 Iterations: 82 Function evaluations: 170 Tmp Lattice Constants: [3.40397596 5.55878039] Tmp Energy: -25.41431951428389 -------- Lattice Constants: [3.40397597 5.55878036] Energy: -25.41431951428395 Lattice Constants: 3.4039759699476897 5.558780360858041 [ { "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" [ "Zr" "Zr" ] } "a" { "source-value" 3.4039759699476897 "source-unit" "angstrom" } "c" { "source-value" 5.558780360858041 "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" 25.41431951428395 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zr" "Zr" ] } "a" { "source-value" 3.4039759699476897 "source-unit" "angstrom" } "c" { "source-value" 5.558780360858041 "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" } } ]