Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 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: -4.454665 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.49396009] Tmp Energy: -4.454665315843968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.454665 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.49396011] Tmp Energy: -4.454665315843963 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.454665 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.49396007] Tmp Energy: -4.454665315843978 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.454665 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.4939601] Tmp Energy: -4.4546653158439575 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.454665 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.49396004] Tmp Energy: -4.4546653158439735 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.493960070889443, 3.2580957933623993] Optimization terminated successfully. Current function value: -4.454829 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.48965464 4.08812446] Tmp Energy: -4.454828659670831 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.493960070889443, 3.461726780447549] Optimization terminated successfully. Current function value: -4.454829 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [2.48965465 4.08812438] Tmp Energy: -4.454828659670831 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.493960070889443, 3.6653577675326994] Optimization terminated successfully. Current function value: -4.454829 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.48965465 4.0881244 ] Tmp Energy: -4.454828659670832 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.493960070889443, 3.868988754617849] Optimization terminated successfully. Current function value: -4.454829 Iterations: 62 Function evaluations: 136 Tmp Lattice Constants: [2.48965466 4.08812443] Tmp Energy: -4.454828659670827 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.493960070889443, 4.072619741702999] Optimization terminated successfully. Current function value: -4.454829 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [2.48965464 4.08812442] Tmp Energy: -4.454828659670829 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.493960070889443, 4.276250728788149] Optimization terminated successfully. Current function value: -4.454829 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.48965461 4.08812443] Tmp Energy: -4.454828659670832 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.493960070889443, 4.479881715873299] Optimization terminated successfully. Current function value: -4.454829 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.48965463 4.08812442] Tmp Energy: -4.454828659670837 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.493960070889443, 4.683512702958448] Optimization terminated successfully. Current function value: -4.454829 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.48965462 4.08812453] Tmp Energy: -4.454828659670825 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.493960070889443, 4.887143690043598] Optimization terminated successfully. Current function value: -4.454829 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.48965464 4.08812446] Tmp Energy: -4.454828659670833 -------- Lattice Constants: [2.48965463 4.08812442] Energy: -4.454828659670837 Lattice Constants: 2.489654630294761 4.088124422324622 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.489654630294761 "source-unit" "angstrom" } "c" { "source-value" 4.088124422324622 "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" 4.454828659670837 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.489654630294761 "source-unit" "angstrom" } "c" { "source-value" 4.088124422324622 "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" } } ]