Element = Lattice = Model = Element: Cd 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: -1.083076 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 3.19506409] Tmp Energy: -1.08307556282 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.083076 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 3.19506408] Tmp Energy: -1.08307556282 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.083076 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [ 3.19506409] Tmp Energy: -1.08307556282 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.083076 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 3.19506408] Tmp Energy: -1.08307556282 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.083076 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [ 3.19506409] Tmp Energy: -1.08307556282 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1950640872120886, 4.174014244885818] Optimization terminated successfully. Current function value: -1.088533 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [ 3.16744441 5.31590288] Tmp Energy: -1.08853345401 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1950640872120886, 4.4348901351911811] Optimization terminated successfully. Current function value: -1.088533 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [ 3.16744439 5.3159029 ] Tmp Energy: -1.08853345401 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1950640872120886, 4.6957660254965452] Optimization terminated successfully. Current function value: -1.088533 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [ 3.1674444 5.3159029] Tmp Energy: -1.08853345401 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1950640872120886, 4.9566419158019084] Optimization terminated successfully. Current function value: -1.088533 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [ 3.16744441 5.31590288] Tmp Energy: -1.08853345401 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1950640872120886, 5.2175178061072724] Optimization terminated successfully. Current function value: -1.088533 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [ 3.16744441 5.31590291] Tmp Energy: -1.08853345401 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1950640872120886, 5.4783936964126365] Optimization terminated successfully. Current function value: -1.088533 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [ 3.16744441 5.3159029 ] Tmp Energy: -1.08853345401 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1950640872120886, 5.7392695867180006] Optimization terminated successfully. Current function value: -1.088533 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [ 3.16744441 5.31590289] Tmp Energy: -1.08853345401 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1950640872120886, 6.0001454770233629] Optimization terminated successfully. Current function value: -1.088533 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [ 3.16744441 5.31590287] Tmp Energy: -1.08853345401 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1950640872120886, 6.2610213673287269] Optimization terminated successfully. Current function value: -1.088533 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [ 3.1674444 5.31590288] Tmp Energy: -1.08853345401 -------- Lattice Constants: [ 3.16744441 5.31590288] Energy: -1.08853345401 Lattice Constants: 3.16744441355 5.31590288471 [ { "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" [ "Cd" "Cd" ] } "a" { "source-value" 3.1674444135514159 "source-unit" "angstrom" } "c" { "source-value" 5.3159028847081515 "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" 1.0885334540098095 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 3.1674444135514159 "source-unit" "angstrom" } "c" { "source-value" 5.3159028847081515 "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" } } ]