Element = Lattice = Model = Element: Fe Lattice: hcp Model: model_Fe_PF_chiesa_quinticsplines__MO_140444321607_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: -13.682699 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.60028096] Tmp Energy: -13.6826989999 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -13.682699 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.60028099] Tmp Energy: -13.6826989999 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -13.682699 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [ 2.60028096] Tmp Energy: -13.6826989999 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -13.682699 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [ 2.60028096] Tmp Energy: -13.6826989999 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -13.682699 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.60028095] Tmp Energy: -13.6826989999 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.600280962511897, 3.3969928245478727] Optimization terminated successfully. Current function value: -13.689553 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [ 2.56477521 4.34526964] Tmp Energy: -13.6895531525 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.600280962511897, 3.6093048760821147] Optimization terminated successfully. Current function value: -13.689553 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 2.56477523 4.34526965] Tmp Energy: -13.6895531525 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.600280962511897, 3.8216169276163567] Optimization terminated successfully. Current function value: -13.689553 Iterations: 69 Function evaluations: 155 Tmp Lattice Constants: [ 2.56477522 4.34526963] Tmp Energy: -13.6895531525 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.600280962511897, 4.0339289791505983] Optimization terminated successfully. Current function value: -13.689553 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [ 2.56477524 4.34526959] Tmp Energy: -13.6895531525 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.600280962511897, 4.2462410306848408] Optimization terminated successfully. Current function value: -13.689553 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [ 2.56477519 4.34526964] Tmp Energy: -13.6895531525 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.600280962511897, 4.4585530822190833] Optimization terminated successfully. Current function value: -13.689553 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [ 2.56477521 4.34526965] Tmp Energy: -13.6895531525 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.600280962511897, 4.6708651337533249] Optimization terminated successfully. Current function value: -13.689553 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 2.56477523 4.34526962] Tmp Energy: -13.6895531525 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.600280962511897, 4.8831771852875665] Optimization terminated successfully. Current function value: -13.689553 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [ 2.56477525 4.3452696 ] Tmp Energy: -13.6895531525 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.600280962511897, 5.095489236821809] Optimization terminated successfully. Current function value: -13.689553 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [ 2.56477525 4.34526967] Tmp Energy: -13.6895531525 -------- Lattice Constants: [ 2.56477519 4.34526964] Energy: -13.6895531525 Lattice Constants: 2.5647751947 4.34526964198 [ { "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" 2.5647751947001645 "source-unit" "angstrom" } "c" { "source-value" 4.3452696419776711 "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" 13.689553152506312 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5647751947001645 "source-unit" "angstrom" } "c" { "source-value" 4.3452696419776711 "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" } } ] Using Fe improved magnetic potential with 5th order knot functions