Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_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: -3.398661 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.57309537] Tmp Energy: -3.3986605656816016 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.398661 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.57309536] Tmp Energy: -3.398660565681592 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.398661 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.57309539] Tmp Energy: -3.3986605656816016 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.398661 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.57309537] Tmp Energy: -3.3986605656816002 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.398661 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.57309538] Tmp Energy: -3.3986605656816025 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5730953797698017, 3.361477727972755] Optimization terminated successfully. Current function value: -3.398739 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.56947912 4.21336918] Tmp Energy: -3.398738928503947 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5730953797698017, 3.571570085971052] Optimization terminated successfully. Current function value: -3.398739 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [2.56947909 4.21336925] Tmp Energy: -3.3987389285039526 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5730953797698017, 3.781662443969349] Optimization terminated successfully. Current function value: -3.398739 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.56947911 4.21336917] Tmp Energy: -3.398738928503954 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5730953797698017, 3.9917548019676463] Optimization terminated successfully. Current function value: -3.398739 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.56947907 4.21336917] Tmp Energy: -3.3987389285039504 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5730953797698017, 4.2018471599659435] Optimization terminated successfully. Current function value: -3.398739 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.5694791 4.21336912] Tmp Energy: -3.398738928503963 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5730953797698017, 4.411939517964241] Optimization terminated successfully. Current function value: -3.398739 Iterations: 84 Function evaluations: 173 Tmp Lattice Constants: [2.56947911 4.21336915] Tmp Energy: -3.3987389285039544 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5730953797698017, 4.622031875962538] Optimization terminated successfully. Current function value: -3.398739 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.56947909 4.21336922] Tmp Energy: -3.3987389285039544 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5730953797698017, 4.832124233960835] Optimization terminated successfully. Current function value: -3.398739 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.56947909 4.21336911] Tmp Energy: -3.398738928503945 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5730953797698017, 5.042216591959132] Optimization terminated successfully. Current function value: -3.398739 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.56947912 4.21336914] Tmp Energy: -3.398738928503945 -------- Lattice Constants: [2.5694791 4.21336912] Energy: -3.398738928503963 Lattice Constants: 2.5694790980250852 4.213369122085353 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5694790980250852 "source-unit" "angstrom" } "c" { "source-value" 4.213369122085353 "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" 3.398738928503963 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5694790980250852 "source-unit" "angstrom" } "c" { "source-value" 4.213369122085353 "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" } } ]