Element = Lattice = Model = Element: Os 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: -32.901533 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.84393591] Tmp Energy: -32.9015325497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -32.901533 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.84393589] Tmp Energy: -32.9015325497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -32.901533 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.84393592] Tmp Energy: -32.9015325497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -32.901533 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.8439359] Tmp Energy: -32.9015325497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -32.901533 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.8439359] Tmp Energy: -32.9015325497 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8439359217882156, 3.7153023304281905] Optimization terminated successfully. Current function value: -33.428100 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.78725265 4.79399766] Tmp Energy: -33.4280995495 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8439359217882156, 3.947508726079952] Optimization terminated successfully. Current function value: -33.428100 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.78725268 4.79399766] Tmp Energy: -33.4280995495 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8439359217882156, 4.179715121731714] Optimization terminated successfully. Current function value: -33.428100 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.78725265 4.79399767] Tmp Energy: -33.4280995495 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8439359217882156, 4.411921517383476] Optimization terminated successfully. Current function value: -33.428100 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.78725266 4.79399766] Tmp Energy: -33.4280995495 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8439359217882156, 4.644127913035238] Optimization terminated successfully. Current function value: -33.428100 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.78725264 4.79399766] Tmp Energy: -33.4280995495 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8439359217882156, 4.8763343086869995] Optimization terminated successfully. Current function value: -33.428100 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.78725266 4.79399759] Tmp Energy: -33.4280995495 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8439359217882156, 5.108540704338762] Optimization terminated successfully. Current function value: -33.428100 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.78725264 4.79399761] Tmp Energy: -33.4280995495 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8439359217882156, 5.340747099990523] Optimization terminated successfully. Current function value: -33.428100 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.78725266 4.79399757] Tmp Energy: -33.4280995495 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8439359217882156, 5.5729534956422855] Optimization terminated successfully. Current function value: -33.428100 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.78725266 4.79399766] Tmp Energy: -33.4280995495 -------- Lattice Constants: [2.78725266 4.79399757] Energy: -33.4280995495 Lattice Constants: 2.7872526617 4.79399757492 [ { "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" [ "Os" "Os" ] } "a" { "source-value" 2.7872526617023516 "source-unit" "angstrom" } "c" { "source-value" 4.7939975749231385 "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" 33.42809954951364 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Os" "Os" ] } "a" { "source-value" 2.7872526617023516 "source-unit" "angstrom" } "c" { "source-value" 4.7939975749231385 "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" } } ]