Element = Lattice = Model = Element: Ta Lattice: hcp Model: EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_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: -7.970861 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.95791542] Tmp Energy: -7.9708606153306425 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.970861 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [2.95791541] Tmp Energy: -7.970860615330653 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.970861 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.95791541] Tmp Energy: -7.9708606153306505 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.970861 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.9579154] Tmp Energy: -7.970860615330648 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.970861 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.95791542] Tmp Energy: -7.970860615330647 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.957915405079257, 3.864204503873061] Optimization terminated successfully. Current function value: -7.970861 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.95791541 4.83025565] Tmp Energy: -7.970860615330661 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.957915405079257, 4.105717285365127] Optimization terminated successfully. Current function value: -7.970861 Iterations: 79 Function evaluations: 168 Tmp Lattice Constants: [2.95791539 4.83025567] Tmp Energy: -7.970860615330658 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.957915405079257, 4.347230066857193] Optimization terminated successfully. Current function value: -7.970861 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.9579154 4.83025575] Tmp Energy: -7.970860615330645 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.957915405079257, 4.588742848349259] Optimization terminated successfully. Current function value: -7.970861 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [2.9579154 4.83025572] Tmp Energy: -7.970860615330655 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.957915405079257, 4.830255629841326] Optimization terminated successfully. Current function value: -7.970861 Iterations: 62 Function evaluations: 136 Tmp Lattice Constants: [2.95791542 4.83025561] Tmp Energy: -7.97086061533066 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.957915405079257, 5.071768411333393] Optimization terminated successfully. Current function value: -7.970861 Iterations: 68 Function evaluations: 141 Tmp Lattice Constants: [2.95791543 4.83025556] Tmp Energy: -7.9708606153306585 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.957915405079257, 5.313281192825459] Optimization terminated successfully. Current function value: -7.970861 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.95791544 4.83025558] Tmp Energy: -7.970860615330653 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.957915405079257, 5.5547939743175245] Optimization terminated successfully. Current function value: -7.970861 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.95791542 4.8302556 ] Tmp Energy: -7.970860615330657 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.957915405079257, 5.796306755809591] Optimization terminated successfully. Current function value: -7.970861 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.95791541 4.83025567] Tmp Energy: -7.970860615330656 -------- Lattice Constants: [2.95791541 4.83025565] Energy: -7.970860615330661 Lattice Constants: 2.957915407214958 4.830255651812354 [ { "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" [ "Ta" "Ta" ] } "a" { "source-value" 2.957915407214958 "source-unit" "angstrom" } "c" { "source-value" 4.830255651812354 "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" 7.970860615330661 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ta" "Ta" ] } "a" { "source-value" 2.957915407214958 "source-unit" "angstrom" } "c" { "source-value" 4.830255651812354 "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: Ta potential Atomic number: 73