Element = Lattice = Model = Element: Fe Lattice: hcp Model: Tersoff_LAMMPS_Mueller_Erhart_Albe_Fe__MO_137964310702_001 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: -4.178295 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.56117597] Tmp Energy: -4.17829543775 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.178295 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.56117597] Tmp Energy: -4.17829543775 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.178295 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.56117597] Tmp Energy: -4.17829543775 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.178295 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.56117598] Tmp Energy: -4.17829543775 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.178295 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.56117597] Tmp Energy: -4.17829543775 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5611759712919593, 3.3459062779426123] Optimization terminated successfully. Current function value: -4.184111 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.53411489 4.26921819] Tmp Energy: -4.18411099182 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5611759712919593, 3.555025420314025] Optimization terminated successfully. Current function value: -4.184111 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.53411489 4.26921822] Tmp Energy: -4.18411099182 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5611759712919593, 3.7641445626854386] Optimization terminated successfully. Current function value: -4.184111 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.53411491 4.2692182 ] Tmp Energy: -4.18411099182 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5611759712919593, 3.9732637050568513] Optimization terminated successfully. Current function value: -4.184111 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [2.5341149 4.26921823] Tmp Energy: -4.18411099182 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5611759712919593, 4.182382847428265] Optimization terminated successfully. Current function value: -4.184111 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [2.53411488 4.26921821] Tmp Energy: -4.18411099182 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5611759712919593, 4.3915019897996785] Optimization terminated successfully. Current function value: -4.184111 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.53411489 4.26921825] Tmp Energy: -4.18411099182 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5611759712919593, 4.600621132171092] Optimization terminated successfully. Current function value: -4.184111 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.53411491 4.26921822] Tmp Energy: -4.18411099182 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5611759712919593, 4.809740274542504] Optimization terminated successfully. Current function value: -4.184111 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.5341149 4.26921821] Tmp Energy: -4.18411099182 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5611759712919593, 5.018859416913918] Optimization terminated successfully. Current function value: -4.184111 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.5341149 4.26921819] Tmp Energy: -4.18411099182 -------- Lattice Constants: [2.53411489 4.26921819] Energy: -4.18411099182 Lattice Constants: 2.5341148907 4.26921819277 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.5341148907004154 "source-unit" "angstrom" } "c" { "source-value" 4.269218192766896 "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" 4.184110991821694 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5341148907004154 "source-unit" "angstrom" } "c" { "source-value" 4.269218192766896 "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" } } ]