Element = Lattice = Model = Element: Zr Lattice: hcp Model: Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 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: -6.468502 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.20371695] Tmp Energy: -6.468502045074258 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.468502 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.20371694] Tmp Energy: -6.4685020450742865 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.468502 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.20371688] Tmp Energy: -6.468502045074258 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.468502 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [3.20371698] Tmp Energy: -6.468502045074274 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.468502 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [3.20371692] Tmp Energy: -6.468502045074246 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.203716935636476, 4.185318278731895] Optimization terminated successfully. Current function value: -6.469284 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.21493304 5.17257671] Tmp Energy: -6.469283843430574 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.203716935636476, 4.446900671152639] Optimization terminated successfully. Current function value: -6.469284 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.21493304 5.17257672] Tmp Energy: -6.469283843430574 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.203716935636476, 4.708483063573382] Optimization terminated successfully. Current function value: -6.469284 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [3.21493304 5.17257666] Tmp Energy: -6.469283843430575 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.203716935636476, 4.970065455994125] Optimization terminated successfully. Current function value: -6.469284 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [3.21493305 5.17257672] Tmp Energy: -6.469283843430575 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.203716935636476, 5.231647848414869] Optimization terminated successfully. Current function value: -6.469284 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.21493303 5.17257672] Tmp Energy: -6.469283843430575 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.203716935636476, 5.493230240835612] Optimization terminated successfully. Current function value: -6.469284 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.21493301 5.17257675] Tmp Energy: -6.469283843430571 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.203716935636476, 5.754812633256356] Optimization terminated successfully. Current function value: -6.469284 Iterations: 76 Function evaluations: 153 Tmp Lattice Constants: [3.21493303 5.17257672] Tmp Energy: -6.469283843430572 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.203716935636476, 6.016395025677099] Optimization terminated successfully. Current function value: -6.469284 Iterations: 76 Function evaluations: 165 Tmp Lattice Constants: [3.21493304 5.17257669] Tmp Energy: -6.469283843430578 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.203716935636476, 6.2779774180978425] Optimization terminated successfully. Current function value: -6.469284 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [3.21493304 5.17257671] Tmp Energy: -6.469283843430572 -------- Lattice Constants: [3.21493304 5.17257669] Energy: -6.469283843430578 Lattice Constants: 3.2149330373978375 5.172576692273907 [ { "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" [ "Zr" "Zr" ] } "a" { "source-value" 3.2149330373978375 "source-unit" "angstrom" } "c" { "source-value" 5.172576692273907 "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" 6.469283843430578 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zr" "Zr" ] } "a" { "source-value" 3.2149330373978375 "source-unit" "angstrom" } "c" { "source-value" 5.172576692273907 "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" } } ]