Imported bulk from ase.lattice Element = Lattice = Model = Element: Pd Lattice: hcp Model: EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 Model Cutoff: 5.35742622143 NBC Name: NEIGH_RVEC_F Relaxation With c/a Ratio Fixed Simplex Searching start from: cutoff * 0.4 Simplex Searching Start From: [2.1429704885724532] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -3.820976 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.7668566] Tmp Energy: -3.8209762885 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [2.4108417996440101] Optimization terminated successfully. Current function value: -3.820976 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [ 2.76685662] Tmp Energy: -3.8209762885 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [2.6787131107155666] Optimization terminated successfully. Current function value: -3.820976 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [ 2.76685658] Tmp Energy: -3.8209762885 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [2.9465844217871235] Optimization terminated successfully. Current function value: -3.820976 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.76685659] Tmp Energy: -3.8209762885 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [3.21445573285868] Optimization terminated successfully. Current function value: -3.820976 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.7668566] Tmp Energy: -3.8209762885 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.7668565859541339, 3.6146063077582582] Optimization terminated successfully. Current function value: -3.833627 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [ 2.72111863 4.65851334] Tmp Energy: -3.83362743271 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.7668565859541339, 3.8405192019931493] Optimization terminated successfully. Current function value: -3.833627 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [ 2.72111862 4.6585133 ] Tmp Energy: -3.83362743271 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.7668565859541339, 4.0664320962280405] Optimization terminated successfully. Current function value: -3.833627 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [ 2.72111862 4.65851332] Tmp Energy: -3.83362743271 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.7668565859541339, 4.2923449904629312] Optimization terminated successfully. Current function value: -3.833627 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [ 2.72111866 4.65851335] Tmp Energy: -3.83362743271 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.7668565859541339, 4.5182578846978227] Optimization terminated successfully. Current function value: -3.833627 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [ 2.72111865 4.65851334] Tmp Energy: -3.83362743271 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.7668565859541339, 4.7441707789327143] Optimization terminated successfully. Current function value: -3.833627 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 2.72111864 4.65851334] Tmp Energy: -3.83362743271 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.7668565859541339, 4.970083673167605] Optimization terminated successfully. Current function value: -3.833627 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [ 2.72111865 4.65851332] Tmp Energy: -3.83362743271 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.7668565859541339, 5.1959965674024957] Optimization terminated successfully. Current function value: -3.833627 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [ 2.72111864 4.65851329] Tmp Energy: -3.83362743271 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.7668565859541339, 5.4219094616373873] Optimization terminated successfully. Current function value: -3.833627 Iterations: 83 Function evaluations: 173 Tmp Lattice Constants: [ 2.72111864 4.65851335] Tmp Energy: -3.83362743271 -------- Lattice Constants: [ 2.72111864 4.65851334] Energy: -3.83362743271 Lattice Constants: 2.72111864275 4.65851333729 [ { "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" [ "Pd" "Pd" ] } "a" { "source-value" 2.7211186427543508 "source-unit" "angstrom" } "c" { "source-value" 4.6585133372912271 "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" 3.8336274327140565 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.7211186427543508 "source-unit" "angstrom" } "c" { "source-value" 4.6585133372912271 "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" } } ]