Element = Lattice = Model = Element: N Lattice: hcp Model: Sim_LAMMPS_ADP_TseplyaevStarikova_2016_UN__SM_474015477315_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: -7.139013 Iterations: 33 Function evaluations: 75 Tmp Lattice Constants: [2.24493872] Tmp Energy: -7.139013415126702 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.139013 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.24493862] Tmp Energy: -7.139013415126524 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.139013 Iterations: 34 Function evaluations: 77 Tmp Lattice Constants: [2.24493861] Tmp Energy: -7.139013415126779 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.139013 Iterations: 35 Function evaluations: 79 Tmp Lattice Constants: [2.24493872] Tmp Energy: -7.139013415128014 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.139013 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.24493874] Tmp Energy: -7.1390134151270805 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.244938715174793, 2.9327756565320016] Optimization terminated successfully. Current function value: -7.163050 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.21869149 3.76707361] Tmp Energy: -7.163050417906746 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.244938715174793, 3.116074135065251] Optimization terminated successfully. Current function value: -7.163050 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.21869149 3.76707358] Tmp Energy: -7.163050417906745 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.244938715174793, 3.2993726135985013] Optimization terminated successfully. Current function value: -7.163050 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.21869149 3.76707363] Tmp Energy: -7.163050417906745 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.244938715174793, 3.4826710921317514] Optimization terminated successfully. Current function value: -7.163050 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [2.21869148 3.7670736 ] Tmp Energy: -7.163050417906739 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.244938715174793, 3.6659695706650015] Optimization terminated successfully. Current function value: -7.163050 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.21869149 3.76707359] Tmp Energy: -7.1630504179067485 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.244938715174793, 3.8492680491982516] Optimization terminated successfully. Current function value: -7.163050 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.2186915 3.76707359] Tmp Energy: -7.163050417906744 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.244938715174793, 4.032566527731502] Optimization terminated successfully. Current function value: -7.163050 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.2186915 3.76707356] Tmp Energy: -7.163050417906748 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.244938715174793, 4.215865006264751] Optimization terminated successfully. Current function value: -7.163050 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.2186915 3.76707358] Tmp Energy: -7.16305041790676 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.244938715174793, 4.3991634847980015] Optimization terminated successfully. Current function value: -7.163050 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.2186915 3.76707358] Tmp Energy: -7.163050417906756 -------- Lattice Constants: [2.2186915 3.76707358] Energy: -7.16305041790676 Lattice Constants: 2.2186914964518563 3.767073580846129 [ { "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" [ "N" "N" ] } "a" { "source-value" 2.2186914964518563 "source-unit" "angstrom" } "c" { "source-value" 3.767073580846129 "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" 7.16305041790676 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "N" "N" ] } "a" { "source-value" 2.2186914964518563 "source-unit" "angstrom" } "c" { "source-value" 3.767073580846129 "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" } } ]