Element = Lattice = Model = Element: Mo Lattice: hcp Model: EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 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: -6.745508 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.82492207] Tmp Energy: -6.745507706930028 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.745508 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.82492206] Tmp Energy: -6.745507706930026 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.745508 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.82492207] Tmp Energy: -6.7455077069300255 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.745508 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.82492207] Tmp Energy: -6.745507706930026 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.745508 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.82492208] Tmp Energy: -6.74550770693002 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.824922067020091, 3.6904627345747025] Optimization terminated successfully. Current function value: -6.745508 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.82492205 4.61307842] Tmp Energy: -6.745507706930023 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.824922067020091, 3.921116655485621] Optimization terminated successfully. Current function value: -6.745508 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.82492206 4.61307845] Tmp Energy: -6.745507706930023 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.824922067020091, 4.15177057639654] Optimization terminated successfully. Current function value: -6.745508 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.82492205 4.61307843] Tmp Energy: -6.745507706930023 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.824922067020091, 4.382424497307459] Optimization terminated successfully. Current function value: -6.745508 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.82492206 4.61307841] Tmp Energy: -6.745507706930024 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.824922067020091, 4.613078418218378] Optimization terminated successfully. Current function value: -6.745508 Iterations: 63 Function evaluations: 135 Tmp Lattice Constants: [2.82492206 4.61307842] Tmp Energy: -6.745507706930028 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.824922067020091, 4.843732339129297] Optimization terminated successfully. Current function value: -6.745508 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.82492205 4.61307843] Tmp Energy: -6.745507706930022 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.824922067020091, 5.0743862600402165] Optimization terminated successfully. Current function value: -6.745508 Iterations: 68 Function evaluations: 153 Tmp Lattice Constants: [2.82492207 4.61307842] Tmp Energy: -6.745507706930024 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.824922067020091, 5.305040180951134] Optimization terminated successfully. Current function value: -6.745508 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.82492207 4.61307841] Tmp Energy: -6.745507706930024 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.824922067020091, 5.535694101862053] Optimization terminated successfully. Current function value: -6.745508 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.82492206 4.61307843] Tmp Energy: -6.745507706930027 -------- Lattice Constants: [2.82492206 4.61307842] Energy: -6.745507706930028 Lattice Constants: 2.824922064631396 4.613078416819187 [ { "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" [ "Mo" "Mo" ] } "a" { "source-value" 2.824922064631396 "source-unit" "angstrom" } "c" { "source-value" 4.613078416819187 "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" 6.745507706930028 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.824922064631396 "source-unit" "angstrom" } "c" { "source-value" 4.613078416819187 "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" } } ] Potential info: Mo potential Atomic number: 42