Element = Lattice = Model = Element: In Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -6.755873 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.76209518] Tmp Energy: -6.755873403721501 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.755873 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.76209518] Tmp Energy: -6.755873403721485 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.755873 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.76209518] Tmp Energy: -6.755873403721501 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.755873 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.76209519] Tmp Energy: -6.7558734037215045 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.755873 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.76209518] Tmp Energy: -6.755873403721491 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.762095185124781, 3.608386039762109] Optimization terminated successfully. Current function value: -6.755873 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.76207683 4.51054252] Tmp Energy: -6.755873415359617 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.762095185124781, 3.8339101672472404] Optimization terminated successfully. Current function value: -6.755873 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.76207682 4.51054259] Tmp Energy: -6.755873415359603 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.762095185124781, 4.059434294732372] Optimization terminated successfully. Current function value: -6.755873 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.76207683 4.51054251] Tmp Energy: -6.755873415359616 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.762095185124781, 4.284958422217504] Optimization terminated successfully. Current function value: -6.755873 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.76207683 4.51054254] Tmp Energy: -6.755873415359619 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.762095185124781, 4.510482549702636] Optimization terminated successfully. Current function value: -6.755873 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.7620768 4.51054257] Tmp Energy: -6.755873415359616 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.762095185124781, 4.736006677187768] Optimization terminated successfully. Current function value: -6.755873 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.76207681 4.51054255] Tmp Energy: -6.755873415359622 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.762095185124781, 4.9615308046729] Optimization terminated successfully. Current function value: -6.755873 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [2.76207679 4.51054256] Tmp Energy: -6.755873415359625 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.762095185124781, 5.187054932158031] Optimization terminated successfully. Current function value: -6.755873 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.7620768 4.5105425] Tmp Energy: -6.75587341535961 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.762095185124781, 5.412579059643163] Optimization terminated successfully. Current function value: -6.755873 Iterations: 76 Function evaluations: 165 Tmp Lattice Constants: [2.76207681 4.51054251] Tmp Energy: -6.755873415359609 -------- Lattice Constants: [2.76207679 4.51054256] Energy: -6.755873415359625 Lattice Constants: 2.7620767897420944 4.510542561086263 [ { "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" [ "In" "In" ] } "a" { "source-value" 2.7620767897420944 "source-unit" "angstrom" } "c" { "source-value" 4.510542561086263 "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" 6.755873415359625 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "In" "In" ] } "a" { "source-value" 2.7620767897420944 "source-unit" "angstrom" } "c" { "source-value" 4.510542561086263 "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" } } ]