Element = Lattice = Model = Element: Te Lattice: hcp Model: Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_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: -2.123978 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.63218484] Tmp Energy: -2.12397823596 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.123978 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.63218483] Tmp Energy: -2.12397823596 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.123978 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.63218483] Tmp Energy: -2.12397823596 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.123978 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.63218484] Tmp Energy: -2.12397823596 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.123978 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.63218483] Tmp Energy: -2.12397823596 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.632184834312648, 4.745066397622106] Optimization terminated successfully. Current function value: -2.129055 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.60706385 6.01950309] Tmp Energy: -2.12905494796 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.632184834312648, 5.041633047473487] Optimization terminated successfully. Current function value: -2.129055 Iterations: 77 Function evaluations: 156 Tmp Lattice Constants: [3.60706385 6.01950312] Tmp Energy: -2.12905494796 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.632184834312648, 5.338199697324869] Optimization terminated successfully. Current function value: -2.129055 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.60706385 6.01950311] Tmp Energy: -2.12905494796 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.632184834312648, 5.63476634717625] Optimization terminated successfully. Current function value: -2.129055 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.60706385 6.0195031 ] Tmp Energy: -2.12905494796 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.632184834312648, 5.931332997027632] Optimization terminated successfully. Current function value: -2.129055 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.60706385 6.01950311] Tmp Energy: -2.12905494796 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.632184834312648, 6.227899646879014] Optimization terminated successfully. Current function value: -2.129055 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.60706384 6.01950315] Tmp Energy: -2.12905494796 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.632184834312648, 6.524466296730396] Optimization terminated successfully. Current function value: -2.129055 Iterations: 78 Function evaluations: 158 Tmp Lattice Constants: [3.60706384 6.01950309] Tmp Energy: -2.12905494796 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.632184834312648, 6.821032946581776] Optimization terminated successfully. Current function value: -2.129055 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.60706385 6.01950309] Tmp Energy: -2.12905494796 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.632184834312648, 7.117599596433158] Optimization terminated successfully. Current function value: -2.129055 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [3.60706385 6.01950311] Tmp Energy: -2.12905494796 -------- Lattice Constants: [3.60706385 6.0195031 ] Energy: -2.12905494796 Lattice Constants: 3.60706385357 6.01950310321 [ { "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" [ "Te" "Te" ] } "a" { "source-value" 3.607063853571617 "source-unit" "angstrom" } "c" { "source-value" 6.019503103208294 "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" 2.1290549479563197 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Te" "Te" ] } "a" { "source-value" 3.607063853571617 "source-unit" "angstrom" } "c" { "source-value" 6.019503103208294 "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" } } ]