Element = Lattice = Model = Element: Re 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: -36.961497 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.93715579] Tmp Energy: -36.961497031357446 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -36.961497 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.93715576] Tmp Energy: -36.96149703135728 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -36.961497 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.93715577] Tmp Energy: -36.9614970313574 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -36.961497 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.93715581] Tmp Energy: -36.961497031357304 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -36.961497 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.93715578] Tmp Energy: -36.96149703135737 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.937155793607237, 3.8370842610117935] Optimization terminated successfully. Current function value: -36.961497 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.93713628 4.79641898] Tmp Energy: -36.96149709502952 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.937155793607237, 4.07690202732503] Optimization terminated successfully. Current function value: -36.961497 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.93713626 4.79641907] Tmp Energy: -36.96149709502962 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.937155793607237, 4.316719793638268] Optimization terminated successfully. Current function value: -36.961497 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.93713624 4.79641907] Tmp Energy: -36.961497095029635 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.937155793607237, 4.556537559951504] Optimization terminated successfully. Current function value: -36.961497 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.93713625 4.79641911] Tmp Energy: -36.96149709502976 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.937155793607237, 4.796355326264742] Optimization terminated successfully. Current function value: -36.961497 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.93713626 4.79641909] Tmp Energy: -36.96149709502971 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.937155793607237, 5.036173092577979] Optimization terminated successfully. Current function value: -36.961497 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.93713626 4.79641909] Tmp Energy: -36.9614970950297 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.937155793607237, 5.275990858891216] Optimization terminated successfully. Current function value: -36.961497 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.93713626 4.79641904] Tmp Energy: -36.96149709502963 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.937155793607237, 5.5158086252044525] Optimization terminated successfully. Current function value: -36.961497 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.93713624 4.7964191 ] Tmp Energy: -36.96149709502969 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.937155793607237, 5.75562639151769] Optimization terminated successfully. Current function value: -36.961497 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.93713624 4.79641899] Tmp Energy: -36.961497095029515 -------- Lattice Constants: [2.93713625 4.79641911] Energy: -36.96149709502976 Lattice Constants: 2.9371362516052324 4.796419105055594 [ { "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" [ "Re" "Re" ] } "a" { "source-value" 2.9371362516052324 "source-unit" "angstrom" } "c" { "source-value" 4.796419105055594 "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" 36.96149709502976 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Re" "Re" ] } "a" { "source-value" 2.9371362516052324 "source-unit" "angstrom" } "c" { "source-value" 4.796419105055594 "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" } } ]