Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_Williams_Mishin_Ag__MO_131620013077_004 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: -2.781519 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.91658163] Tmp Energy: -2.78151884637 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.781519 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.91658162] Tmp Energy: -2.78151884637 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.781519 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.91658163] Tmp Energy: -2.78151884637 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.781519 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.91658164] Tmp Energy: -2.78151884637 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.781519 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.91658163] Tmp Energy: -2.78151884637 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.916581630241126, 3.810206286541588] Optimization terminated successfully. Current function value: -2.794772 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [2.85934401 4.91753194] Tmp Energy: -2.79477190253 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.916581630241126, 4.048344179450437] Optimization terminated successfully. Current function value: -2.794772 Iterations: 78 Function evaluations: 169 Tmp Lattice Constants: [2.85934402 4.91753186] Tmp Energy: -2.79477190253 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.916581630241126, 4.286482072359287] Optimization terminated successfully. Current function value: -2.794772 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.85934402 4.91753198] Tmp Energy: -2.79477190253 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.916581630241126, 4.524619965268136] Optimization terminated successfully. Current function value: -2.794772 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [2.85934402 4.91753182] Tmp Energy: -2.79477190253 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.916581630241126, 4.762757858176985] Optimization terminated successfully. Current function value: -2.794772 Iterations: 68 Function evaluations: 152 Tmp Lattice Constants: [2.85934401 4.91753184] Tmp Energy: -2.79477190253 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.916581630241126, 5.000895751085834] Optimization terminated successfully. Current function value: -2.794772 Iterations: 64 Function evaluations: 138 Tmp Lattice Constants: [2.85934403 4.91753186] Tmp Energy: -2.79477190253 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.916581630241126, 5.239033643994684] Optimization terminated successfully. Current function value: -2.794772 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.85934402 4.91753183] Tmp Energy: -2.79477190253 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.916581630241126, 5.4771715369035325] Optimization terminated successfully. Current function value: -2.794772 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.85934401 4.91753183] Tmp Energy: -2.79477190253 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.916581630241126, 5.715309429812382] Optimization terminated successfully. Current function value: -2.794772 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.85934404 4.91753193] Tmp Energy: -2.79477190253 -------- Lattice Constants: [2.85934402 4.91753182] Energy: -2.79477190253 Lattice Constants: 2.85934402174 4.91753182253 [ { "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" [ "Ag" "Ag" ] } "a" { "source-value" 2.8593440217430626 "source-unit" "angstrom" } "c" { "source-value" 4.917531822532516 "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" 2.7947719025342694 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8593440217430626 "source-unit" "angstrom" } "c" { "source-value" 4.917531822532516 "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" } } ]