Element = Lattice = Model = Element: Mn 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: -4.630401 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.74518806] Tmp Energy: -4.63040122272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.630401 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.74518805] Tmp Energy: -4.63040122272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.630401 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.74518806] Tmp Energy: -4.63040122272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.630401 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.74518804] Tmp Energy: -4.63040122272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.630401 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.74518806] Tmp Energy: -4.63040122272 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.745188063383103, 3.586298668409455] Optimization terminated successfully. Current function value: -4.704508 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.690473 4.62753925] Tmp Energy: -4.70450773326 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.745188063383103, 3.810442335185046] Optimization terminated successfully. Current function value: -4.704508 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.69047297 4.62753925] Tmp Energy: -4.70450773326 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.745188063383103, 4.034586001960637] Optimization terminated successfully. Current function value: -4.704508 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.69047298 4.62753925] Tmp Energy: -4.70450773326 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.745188063383103, 4.258729668736228] Optimization terminated successfully. Current function value: -4.704508 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.69047297 4.62753926] Tmp Energy: -4.70450773326 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.745188063383103, 4.482873335511819] Optimization terminated successfully. Current function value: -4.704508 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.69047297 4.62753921] Tmp Energy: -4.70450773326 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.745188063383103, 4.70701700228741] Optimization terminated successfully. Current function value: -4.704508 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.69047296 4.62753923] Tmp Energy: -4.70450773326 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.745188063383103, 4.931160669063001] Optimization terminated successfully. Current function value: -4.704508 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.69047297 4.62753923] Tmp Energy: -4.70450773326 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.745188063383103, 5.155304335838592] Optimization terminated successfully. Current function value: -4.704508 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.690473 4.6275392] Tmp Energy: -4.70450773326 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.745188063383103, 5.379448002614183] Optimization terminated successfully. Current function value: -4.704508 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.69047298 4.62753927] Tmp Energy: -4.70450773326 -------- Lattice Constants: [2.69047298 4.62753925] Energy: -4.70450773326 Lattice Constants: 2.69047297755 4.62753925219 [ { "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" [ "Mn" "Mn" ] } "a" { "source-value" 2.690472977551215 "source-unit" "angstrom" } "c" { "source-value" 4.627539252185169 "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" 4.704507733263707 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mn" "Mn" ] } "a" { "source-value" 2.690472977551215 "source-unit" "angstrom" } "c" { "source-value" 4.627539252185169 "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" } } ]