Element = Lattice = Model = Element: Al Lattice: hcp Model: Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_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: -3.893346 Iterations: 35 Function evaluations: 80 Tmp Lattice Constants: [2.86440735] Tmp Energy: -3.893345807891256 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.893346 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.86440686] Tmp Energy: -3.893345807889684 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.893346 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.86440686] Tmp Energy: -3.893345807888984 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.893346 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.86440772] Tmp Energy: -3.8933458078898893 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.893346 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.8644071] Tmp Energy: -3.893345807891235 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.864407348632815, 3.742046090468714] Optimization terminated successfully. Current function value: -3.951932 Iterations: 74 Function evaluations: 170 Tmp Lattice Constants: [2.74833581 5.10094732] Tmp Energy: -3.951932450327532 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.864407348632815, 3.9759239711230085] Optimization terminated successfully. Current function value: -3.951932 Iterations: 68 Function evaluations: 155 Tmp Lattice Constants: [2.74833566 5.10094696] Tmp Energy: -3.951932450327128 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.864407348632815, 4.2098018517773035] Optimization terminated successfully. Current function value: -3.951932 Iterations: 73 Function evaluations: 161 Tmp Lattice Constants: [2.74833571 5.1009452 ] Tmp Energy: -3.9519324503265123 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.864407348632815, 4.4436797324315975] Optimization terminated successfully. Current function value: -3.951932 Iterations: 65 Function evaluations: 150 Tmp Lattice Constants: [2.7483357 5.1009454] Tmp Energy: -3.9519324503264706 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.864407348632815, 4.6775576130858925] Optimization terminated successfully. Current function value: -3.951932 Iterations: 64 Function evaluations: 150 Tmp Lattice Constants: [2.74833597 5.1009457 ] Tmp Energy: -3.9519324503267246 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.864407348632815, 4.911435493740187] Optimization terminated successfully. Current function value: -3.951932 Iterations: 60 Function evaluations: 142 Tmp Lattice Constants: [2.74833591 5.10094627] Tmp Energy: -3.951932450326937 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.864407348632815, 5.145313374394482] Optimization terminated successfully. Current function value: -3.951932 Iterations: 64 Function evaluations: 146 Tmp Lattice Constants: [2.74833595 5.10094862] Tmp Energy: -3.9519324503260176 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.864407348632815, 5.3791912550487755] Optimization terminated successfully. Current function value: -3.951932 Iterations: 63 Function evaluations: 146 Tmp Lattice Constants: [2.74833589 5.10094626] Tmp Energy: -3.9519324503267717 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.864407348632815, 5.61306913570307] Optimization terminated successfully. Current function value: -3.951932 Iterations: 67 Function evaluations: 153 Tmp Lattice Constants: [2.74833656 5.10094631] Tmp Energy: -3.9519324503261526 -------- Lattice Constants: [2.74833581 5.10094732] Energy: -3.951932450327532 Lattice Constants: 2.748335808974871 5.10094732048889 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.748335808974871 "source-unit" "angstrom" } "c" { "source-value" 5.10094732048889 "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" 3.951932450327532 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.748335808974871 "source-unit" "angstrom" } "c" { "source-value" 5.10094732048889 "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" } } ]