Element = Lattice = Model = Element: La Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -19.293935 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.08815439] Tmp Energy: -19.2939351171 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -19.293935 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.0881544] Tmp Energy: -19.2939351171 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -19.293935 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.08815438] Tmp Energy: -19.2939351171 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -19.293935 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.08815438] Tmp Energy: -19.2939351171 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -19.293935 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [4.08815439] Tmp Energy: -19.2939351171 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.088154387474063, 5.340742527483608] Optimization terminated successfully. Current function value: -19.602722 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [4.00667233 6.8913657 ] Tmp Energy: -19.6027217153 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.088154387474063, 5.6745389354513325] Optimization terminated successfully. Current function value: -19.602722 Iterations: 78 Function evaluations: 159 Tmp Lattice Constants: [4.00667228 6.89136576] Tmp Energy: -19.6027217153 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.088154387474063, 6.008335343419058] Optimization terminated successfully. Current function value: -19.602722 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [4.0066723 6.89136571] Tmp Energy: -19.6027217153 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.088154387474063, 6.342131751386783] Optimization terminated successfully. Current function value: -19.602722 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [4.00667232 6.89136576] Tmp Energy: -19.6027217153 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.088154387474063, 6.675928159354509] Optimization terminated successfully. Current function value: -19.602722 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [4.00667228 6.89136579] Tmp Energy: -19.6027217153 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.088154387474063, 7.009724567322235] Optimization terminated successfully. Current function value: -19.602722 Iterations: 63 Function evaluations: 143 Tmp Lattice Constants: [4.00667232 6.89136572] Tmp Energy: -19.6027217153 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.088154387474063, 7.343520975289961] Optimization terminated successfully. Current function value: -19.602722 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [4.00667232 6.89136571] Tmp Energy: -19.6027217153 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.088154387474063, 7.677317383257685] Optimization terminated successfully. Current function value: -19.602722 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [4.00667228 6.89136569] Tmp Energy: -19.6027217153 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.088154387474063, 8.01111379122541] Optimization terminated successfully. Current function value: -19.602722 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [4.00667229 6.89136571] Tmp Energy: -19.6027217153 -------- Lattice Constants: [4.00667232 6.89136572] Energy: -19.6027217153 Lattice Constants: 4.00667231897 6.89136572284 [ { "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" [ "La" "La" ] } "a" { "source-value" 4.00667231897382 "source-unit" "angstrom" } "c" { "source-value" 6.891365722840068 "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" 19.602721715330905 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "La" "La" ] } "a" { "source-value" 4.00667231897382 "source-unit" "angstrom" } "c" { "source-value" 6.891365722840068 "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" } } ]