Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_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: -4.135956 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.93285851] Tmp Energy: -4.135956402934966 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.135956 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.93285851] Tmp Energy: -4.135956402934983 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.135956 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.93285854] Tmp Energy: -4.13595640293495 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.135956 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.93285853] Tmp Energy: -4.1359564029349425 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.135956 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.93285852] Tmp Energy: -4.135956402934979 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9328585103154188, 3.8314703136277175] Optimization terminated successfully. Current function value: -4.418537 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [3.77260986 2.90440186] Tmp Energy: -4.418537089912721 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9328585103154188, 4.0709372082294495] Optimization terminated successfully. Current function value: -4.136108 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.93894649 4.76941668] Tmp Energy: -4.1361084803531165 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9328585103154188, 4.310404102831182] Optimization terminated successfully. Current function value: -4.136108 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.93894648 4.76941668] Tmp Energy: -4.1361084803531165 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9328585103154188, 4.549870997432914] Optimization terminated successfully. Current function value: -4.136108 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.93894649 4.76941667] Tmp Energy: -4.1361084803531165 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9328585103154188, 4.789337892034647] Optimization terminated successfully. Current function value: -4.136108 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [2.93894648 4.76941671] Tmp Energy: -4.1361084803531165 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9328585103154188, 5.028804786636379] Optimization terminated successfully. Current function value: -4.136108 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.93894649 4.76941668] Tmp Energy: -4.136108480353117 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9328585103154188, 5.268271681238112] Optimization terminated successfully. Current function value: -4.136108 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.93894647 4.76941669] Tmp Energy: -4.1361084803531165 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9328585103154188, 5.507738575839843] Optimization terminated successfully. Current function value: -4.136108 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.93894649 4.76941665] Tmp Energy: -4.1361084803531165 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9328585103154188, 5.747205470441576] Optimization terminated successfully. Current function value: -4.136108 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.93894649 4.76941667] Tmp Energy: -4.136108480353117 -------- Lattice Constants: [3.77260986 2.90440186] Energy: -4.418537089912721 Lattice Constants: 3.7726098608583736 2.9044018593305934 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 3.7726098608583736 "source-unit" "angstrom" } "c" { "source-value" 2.9044018593305934 "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" 4.418537089912721 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.7726098608583736 "source-unit" "angstrom" } "c" { "source-value" 2.9044018593305934 "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" } } ]