Element = Lattice = Model = Element: Pt Lattice: hcp Model: Tersoff_LAMMPS_Albe_Nordlund_Averback_PtC__MO_500121566391_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: -5.668087 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.77743692] Tmp Energy: -5.66808701427 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.668087 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.77743691] Tmp Energy: -5.66808701427 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.668087 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.77743692] Tmp Energy: -5.66808701427 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.668087 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.77743692] Tmp Energy: -5.66808701427 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.668087 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.77743692] Tmp Energy: -5.66808701427 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.777436919277534, 3.628428397332069] Optimization terminated successfully. Current function value: -5.673173 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.75001669 4.59502857] Tmp Energy: -5.6731729984 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.777436919277534, 3.855205172165323] Optimization terminated successfully. Current function value: -5.673173 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.75001668 4.59502859] Tmp Energy: -5.6731729984 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.777436919277534, 4.081981946998578] Optimization terminated successfully. Current function value: -5.673173 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.75001669 4.59502858] Tmp Energy: -5.6731729984 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.777436919277534, 4.308758721831832] Optimization terminated successfully. Current function value: -5.673173 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.75001668 4.5950286 ] Tmp Energy: -5.6731729984 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.777436919277534, 4.535535496665086] Optimization terminated successfully. Current function value: -5.673173 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [2.7500167 4.59502857] Tmp Energy: -5.6731729984 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.777436919277534, 4.762312271498341] Optimization terminated successfully. Current function value: -5.673173 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.7500167 4.59502855] Tmp Energy: -5.6731729984 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.777436919277534, 4.989089046331595] Optimization terminated successfully. Current function value: -5.673173 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.75001669 4.59502858] Tmp Energy: -5.6731729984 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.777436919277534, 5.215865821164849] Optimization terminated successfully. Current function value: -5.673173 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [2.75001669 4.59502861] Tmp Energy: -5.6731729984 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.777436919277534, 5.4426425959981035] Optimization terminated successfully. Current function value: -5.673173 Iterations: 79 Function evaluations: 162 Tmp Lattice Constants: [2.75001669 4.59502859] Tmp Energy: -5.6731729984 -------- Lattice Constants: [2.75001669 4.59502857] Energy: -5.6731729984 Lattice Constants: 2.75001669135 4.59502857115 [ { "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" [ "Pt" "Pt" ] } "a" { "source-value" 2.7500166913542747 "source-unit" "angstrom" } "c" { "source-value" 4.595028571152488 "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" 5.673172998401204 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pt" "Pt" ] } "a" { "source-value" 2.7500166913542747 "source-unit" "angstrom" } "c" { "source-value" 4.595028571152488 "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" } } ]