Element = Lattice = Model = Element: Sr Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_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: -1.730538 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.29204397] Tmp Energy: -1.730538297049147 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.730538 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.292044] Tmp Energy: -1.7305382970491443 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.730538 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.2920441] Tmp Energy: -1.730538297049149 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.730538 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.29204398] Tmp Energy: -1.7305382970491492 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.730538 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [4.29204397] Tmp Energy: -1.7305382970491465 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.2920439824462004, 5.6071027789739905] Optimization terminated successfully. Current function value: -1.730539 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [4.29158427 7.01037747] Tmp Energy: -1.7305385575707444 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.2920439824462004, 5.957546702659864] Optimization terminated successfully. Current function value: -1.730539 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [4.2915842 7.01037739] Tmp Energy: -1.7305385575707395 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.2920439824462004, 6.307990626345739] Optimization terminated successfully. Current function value: -1.730539 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [4.2915843 7.01037727] Tmp Energy: -1.7305385575707393 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.2920439824462004, 6.658434550031613] Optimization terminated successfully. Current function value: -1.730539 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [4.29158421 7.01037729] Tmp Energy: -1.730538557570734 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.2920439824462004, 7.008878473717488] Optimization terminated successfully. Current function value: -1.730539 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [4.29158416 7.01037765] Tmp Energy: -1.730538557570745 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.2920439824462004, 7.359322397403362] Optimization terminated successfully. Current function value: -1.730539 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [4.29158421 7.01037744] Tmp Energy: -1.730538557570742 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.2920439824462004, 7.709766321089237] Optimization terminated successfully. Current function value: -1.730539 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.29158435 7.01037734] Tmp Energy: -1.730538557570742 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.2920439824462004, 8.06021024477511] Optimization terminated successfully. Current function value: -1.730539 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.29158426 7.01037732] Tmp Energy: -1.7305385575707461 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.2920439824462004, 8.410654168460985] Optimization terminated successfully. Current function value: -1.730539 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [4.2915842 7.01037745] Tmp Energy: -1.7305385575707395 -------- Lattice Constants: [4.29158426 7.01037732] Energy: -1.7305385575707461 Lattice Constants: 4.291584263780699 7.0103773159228995 [ { "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" [ "Sr" "Sr" ] } "a" { "source-value" 4.291584263780699 "source-unit" "angstrom" } "c" { "source-value" 7.0103773159228995 "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" 1.7305385575707461 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sr" "Sr" ] } "a" { "source-value" 4.291584263780699 "source-unit" "angstrom" } "c" { "source-value" 7.0103773159228995 "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" } } ]