Element = Lattice = Model = Element: As 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: -32.974389 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.31471688] Tmp Energy: -32.974388573840386 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -32.974389 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.31471686] Tmp Energy: -32.974388573840436 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -32.974389 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.31471685] Tmp Energy: -32.97438857384029 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -32.974389 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.31471687] Tmp Energy: -32.974388573840386 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -32.974389 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.31471688] Tmp Energy: -32.97438857384031 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.3147168617229914, 3.0239334454601257] Optimization terminated successfully. Current function value: -32.974389 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.31470149 3.77996708] Tmp Energy: -32.97438863064428 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.3147168617229914, 3.2129292858013834] Optimization terminated successfully. Current function value: -32.974389 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.3147015 3.77996709] Tmp Energy: -32.97438863064422 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.3147168617229914, 3.4019251261426415] Optimization terminated successfully. Current function value: -32.974389 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.31470146 3.77996711] Tmp Energy: -32.9743886306443 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.3147168617229914, 3.590920966483899] Optimization terminated successfully. Current function value: -32.974389 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [2.31470147 3.77996707] Tmp Energy: -32.974388630644206 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.3147168617229914, 3.779916806825157] Optimization terminated successfully. Current function value: -32.974389 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [2.31470149 3.77996707] Tmp Energy: -32.974388630644334 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.3147168617229914, 3.968912647166415] Optimization terminated successfully. Current function value: -32.974389 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.3147015 3.77996706] Tmp Energy: -32.97438863064426 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.3147168617229914, 4.157908487507673] Optimization terminated successfully. Current function value: -32.974389 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.31470149 3.77996709] Tmp Energy: -32.974388630644306 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.3147168617229914, 4.3469043278489305] Optimization terminated successfully. Current function value: -32.974389 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.31470149 3.77996712] Tmp Energy: -32.97438863064426 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.3147168617229914, 4.535900168190188] Optimization terminated successfully. Current function value: -32.974389 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.31470148 3.77996709] Tmp Energy: -32.97438863064423 -------- Lattice Constants: [2.31470149 3.77996707] Energy: -32.974388630644334 Lattice Constants: 2.314701494506083 3.7799670719851464 [ { "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" [ "As" "As" ] } "a" { "source-value" 2.314701494506083 "source-unit" "angstrom" } "c" { "source-value" 3.7799670719851464 "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" 32.974388630644334 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "As" "As" ] } "a" { "source-value" 2.314701494506083 "source-unit" "angstrom" } "c" { "source-value" 3.7799670719851464 "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" } } ]