Element = Lattice = Model = Element: Ag Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_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: -2.958813 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.8735774] Tmp Energy: -2.9588128098543454 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.958813 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.87357749] Tmp Energy: -2.95881280985435 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.958813 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.87357746] Tmp Energy: -2.9588128098543587 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.958813 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.87357747] Tmp Energy: -2.958812809854354 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.958813 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.87357745] Tmp Energy: -2.958812809854359 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8735774492844937, 3.7540258597948886] Optimization terminated successfully. Current function value: -2.958813 Iterations: 73 Function evaluations: 162 Tmp Lattice Constants: [2.87331781 4.69341579] Tmp Energy: -2.9588130898560756 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8735774492844937, 3.988652476032069] Optimization terminated successfully. Current function value: -2.958813 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.87331775 4.69341579] Tmp Energy: -2.958813089856079 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8735774492844937, 4.22327909226925] Optimization terminated successfully. Current function value: -2.958813 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.87331778 4.69341572] Tmp Energy: -2.9588130898560756 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8735774492844937, 4.45790570850643] Optimization terminated successfully. Current function value: -2.958813 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [2.87331779 4.69341569] Tmp Energy: -2.958813089856071 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8735774492844937, 4.692532324743611] Optimization terminated successfully. Current function value: -2.958813 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.87331775 4.69341584] Tmp Energy: -2.9588130898560716 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8735774492844937, 4.927158940980791] Optimization terminated successfully. Current function value: -2.958813 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [2.87331779 4.69341576] Tmp Energy: -2.9588130898560765 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8735774492844937, 5.161785557217972] Optimization terminated successfully. Current function value: -2.958813 Iterations: 68 Function evaluations: 152 Tmp Lattice Constants: [2.87331778 4.69341576] Tmp Energy: -2.95881308985608 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8735774492844937, 5.396412173455151] Optimization terminated successfully. Current function value: -2.958813 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [2.87331777 4.69341589] Tmp Energy: -2.958813089856069 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8735774492844937, 5.631038789692332] Optimization terminated successfully. Current function value: -2.958813 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.87331779 4.69341584] Tmp Energy: -2.9588130898560716 -------- Lattice Constants: [2.87331778 4.69341576] Energy: -2.95881308985608 Lattice Constants: 2.8733177799715484 4.693415761428982 [ { "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" 2.8733177799715484 "source-unit" "angstrom" } "c" { "source-value" 4.693415761428982 "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" 2.95881308985608 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8733177799715484 "source-unit" "angstrom" } "c" { "source-value" 4.693415761428982 "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" } } ]