Element = Lattice = Model = Element: Si Lattice: hcp Model: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_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: -6.617407 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.75133825] Tmp Energy: -6.617407156548793 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.617407 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.75133826] Tmp Energy: -6.61740715654879 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.617407 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.75133824] Tmp Energy: -6.61740715654879 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.617407 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.75133827] Tmp Energy: -6.617407156548786 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.617407 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.75133826] Tmp Energy: -6.617407156548787 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7513382493518312, 3.594333237714313] Optimization terminated successfully. Current function value: -6.646739 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.7881069 4.35889557] Tmp Energy: -6.646738594801876 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7513382493518312, 3.8189790650714572] Optimization terminated successfully. Current function value: -6.646739 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.78810692 4.35889552] Tmp Energy: -6.646738594801873 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7513382493518312, 4.0436248924286025] Optimization terminated successfully. Current function value: -6.646739 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.78810691 4.35889555] Tmp Energy: -6.646738594801873 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7513382493518312, 4.268270719785747] Optimization terminated successfully. Current function value: -6.646739 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [2.7881069 4.35889555] Tmp Energy: -6.646738594801878 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7513382493518312, 4.492916547142891] Optimization terminated successfully. Current function value: -6.646739 Iterations: 62 Function evaluations: 137 Tmp Lattice Constants: [2.78810691 4.35889559] Tmp Energy: -6.646738594801869 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7513382493518312, 4.7175623745000355] Optimization terminated successfully. Current function value: -6.646739 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.78810692 4.35889557] Tmp Energy: -6.646738594801863 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7513382493518312, 4.942208201857181] Optimization terminated successfully. Current function value: -6.646739 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.78810691 4.35889555] Tmp Energy: -6.646738594801867 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7513382493518312, 5.166854029214324] Optimization terminated successfully. Current function value: -6.646739 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.78810691 4.35889555] Tmp Energy: -6.646738594801873 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7513382493518312, 5.391499856571469] Optimization terminated successfully. Current function value: -6.646739 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.78810689 4.35889561] Tmp Energy: -6.646738594801869 -------- Lattice Constants: [2.7881069 4.35889555] Energy: -6.646738594801878 Lattice Constants: 2.788106903537677 4.358895546690474 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 2.788106903537677 "source-unit" "angstrom" } "c" { "source-value" 4.358895546690474 "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" 6.646738594801878 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.788106903537677 "source-unit" "angstrom" } "c" { "source-value" 4.358895546690474 "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" } } ]