Element = Lattice = Model = Element: H Lattice: hcp Model: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_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: -0.543351 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [1.72853296] Tmp Energy: -0.5433508671052314 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.25] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.5] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.7285329580307005, 2.2581460004047287] Optimization terminated successfully. Current function value: -0.746049 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.10963215 2.09381407] Tmp Energy: -0.7460490602159657 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.7285329580307005, 2.3992801254300242] Optimization terminated successfully. Current function value: -0.746049 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.1096321 2.09381411] Tmp Energy: -0.7460490602159755 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.7285329580307005, 2.5404142504553198] Optimization terminated successfully. Current function value: -0.973754 Iterations: 88 Function evaluations: 206 Tmp Lattice Constants: [1.56753225 4.42353151] Tmp Energy: -0.9737542411790161 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.7285329580307005, 2.6815483754806153] Optimization terminated successfully. Current function value: -0.973754 Iterations: 87 Function evaluations: 201 Tmp Lattice Constants: [1.56753172 4.31842809] Tmp Energy: -0.973754241177865 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.7285329580307005, 2.822682500505911] Optimization terminated successfully. Current function value: -0.973754 Iterations: 83 Function evaluations: 193 Tmp Lattice Constants: [1.56753172 4.26344555] Tmp Energy: -0.973754241177865 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.7285329580307005, 2.9638166255312064] Optimization terminated successfully. Current function value: -0.973754 Iterations: 74 Function evaluations: 178 Tmp Lattice Constants: [1.56753203 4.08383579] Tmp Energy: -0.9737542411783227 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.7285329580307005, 3.1049507505565024] Optimization terminated successfully. Current function value: -0.973754 Iterations: 79 Function evaluations: 190 Tmp Lattice Constants: [1.56753209 4.10547967] Tmp Energy: -0.9737542411787283 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.7285329580307005, 3.246084875581797] Optimization terminated successfully. Current function value: -0.973754 Iterations: 79 Function evaluations: 189 Tmp Lattice Constants: [1.56753192 4.11150786] Tmp Energy: -0.9737542411781082 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.7285329580307005, 3.387219000607093] Optimization terminated successfully. Current function value: -0.973754 Iterations: 93 Function evaluations: 224 Tmp Lattice Constants: [1.5675322 3.96890682] Tmp Energy: -0.9737542411788509 -------- Lattice Constants: [1.56753225 4.42353151] Energy: -0.9737542411790161 Lattice Constants: 1.5675322507346605 4.423531511521942 [ { "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" [ "H" "H" ] } "a" { "source-value" 1.5675322507346605 "source-unit" "angstrom" } "c" { "source-value" 4.423531511521942 "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" 0.9737542411790161 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 1.5675322507346605 "source-unit" "angstrom" } "c" { "source-value" 4.423531511521942 "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" } } ]