Element = Lattice = Model = Element: Hg Lattice: hcp Model: Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_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: -0.513252 Iterations: 37 Function evaluations: 76 Tmp Lattice Constants: [ 3.28006567] Tmp Energy: -0.513251931869 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.513252 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [ 3.28006568] Tmp Energy: -0.513251931869 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.513252 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [ 3.28006568] Tmp Energy: -0.513251931869 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.513252 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 3.28006568] Tmp Energy: -0.513251931869 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.513252 Iterations: 33 Function evaluations: 68 Tmp Lattice Constants: [ 3.28006568] Tmp Energy: -0.513251931869 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2800656815059512, 4.2850598626687697] Optimization terminated successfully. Current function value: -0.529528 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [ 3.23693938 5.52753262] Tmp Energy: -0.529527866039 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2800656815059512, 4.5528761040855672] Optimization terminated successfully. Current function value: -0.529528 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [ 3.23693938 5.5275326 ] Tmp Energy: -0.529527866039 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2800656815059512, 4.8206923455023656] Optimization terminated successfully. Current function value: -0.529528 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [ 3.23693938 5.52753261] Tmp Energy: -0.529527866039 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2800656815059512, 5.0885085869191631] Optimization terminated successfully. Current function value: -0.529528 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 3.23693938 5.52753263] Tmp Energy: -0.529527866039 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2800656815059512, 5.3563248283359615] Optimization terminated successfully. Current function value: -0.529528 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 3.23693937 5.52753264] Tmp Energy: -0.529527866039 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2800656815059512, 5.6241410697527598] Optimization terminated successfully. Current function value: -0.529528 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [ 3.23693938 5.5275326 ] Tmp Energy: -0.529527866039 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2800656815059512, 5.8919573111695582] Optimization terminated successfully. Current function value: -0.529528 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [ 3.23693937 5.52753262] Tmp Energy: -0.529527866039 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2800656815059512, 6.1597735525863548] Optimization terminated successfully. Current function value: -0.529528 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [ 3.23693938 5.52753258] Tmp Energy: -0.529527866039 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2800656815059512, 6.4275897940031532] Optimization terminated successfully. Current function value: -0.529528 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [ 3.23693938 5.5275326 ] Tmp Energy: -0.529527866039 -------- Lattice Constants: [ 3.23693938 5.52753261] Energy: -0.529527866039 Lattice Constants: 3.23693937547 5.52753261398 [ { "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" [ "Hg" "Hg" ] } "a" { "source-value" 3.2369393754686202 "source-unit" "angstrom" } "c" { "source-value" 5.5275326139826628 "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" 0.52952786603897883 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Hg" "Hg" ] } "a" { "source-value" 3.2369393754686202 "source-unit" "angstrom" } "c" { "source-value" 5.5275326139826628 "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" } } ]