Element = Lattice = Model = Element: Es 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: -5.171527 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.20948442] Tmp Energy: -5.1715273397894155 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.171527 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.20948437] Tmp Energy: -5.171527339789391 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.171527 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.20948439] Tmp Energy: -5.171527339789413 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.171527 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [3.20948441] Tmp Energy: -5.171527339789418 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.171527 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [3.20948442] Tmp Energy: -5.171527339789409 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2094844141975054, 4.192852881172942] Optimization terminated successfully. Current function value: -5.171527 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.20946306 5.2411358 ] Tmp Energy: -5.171527348698224 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2094844141975054, 4.454906186246251] Optimization terminated successfully. Current function value: -5.171527 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [3.20946308 5.24113583] Tmp Energy: -5.171527348698221 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2094844141975054, 4.71695949131956] Optimization terminated successfully. Current function value: -5.171527 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [3.20946306 5.24113574] Tmp Energy: -5.17152734869823 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2094844141975054, 4.979012796392869] Optimization terminated successfully. Current function value: -5.171527 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.20946308 5.24113571] Tmp Energy: -5.171527348698223 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2094844141975054, 5.241066101466178] Optimization terminated successfully. Current function value: -5.171527 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.20946308 5.24113574] Tmp Energy: -5.17152734869823 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2094844141975054, 5.503119406539486] Optimization terminated successfully. Current function value: -5.171527 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.20946305 5.24113576] Tmp Energy: -5.171527348698237 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2094844141975054, 5.765172711612796] Optimization terminated successfully. Current function value: -5.171527 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.20946306 5.24113572] Tmp Energy: -5.171527348698221 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2094844141975054, 6.027226016686104] Optimization terminated successfully. Current function value: -5.171527 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.20946306 5.24113571] Tmp Energy: -5.171527348698221 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2094844141975054, 6.289279321759413] Optimization terminated successfully. Current function value: -5.171527 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.20946307 5.24113577] Tmp Energy: -5.17152734869823 -------- Lattice Constants: [3.20946305 5.24113576] Energy: -5.171527348698237 Lattice Constants: 3.2094630539974753 5.241135756469802 [ { "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" [ "Es" "Es" ] } "a" { "source-value" 3.2094630539974753 "source-unit" "angstrom" } "c" { "source-value" 5.241135756469802 "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" 5.171527348698237 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Es" "Es" ] } "a" { "source-value" 3.2094630539974753 "source-unit" "angstrom" } "c" { "source-value" 5.241135756469802 "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" } } ]