Element = Lattice = Model = Element: Rh 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: -20.033446 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.76209518] Tmp Energy: -20.033446177609672 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -20.033446 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.76209517] Tmp Energy: -20.033446177609754 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -20.033446 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.76209518] Tmp Energy: -20.033446177609704 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -20.033446 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.76209516] Tmp Energy: -20.0334461776097 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -20.033446 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.76209517] Tmp Energy: -20.033446177609765 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.762095169350504, 3.60838601915468] Optimization terminated successfully. Current function value: -20.033446 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.76207683 4.51054252] Tmp Energy: -20.033446212120637 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.762095169350504, 3.833910145351847] Optimization terminated successfully. Current function value: -20.033446 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.76207684 4.5105425 ] Tmp Energy: -20.03344621212058 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.762095169350504, 4.059434271549015] Optimization terminated successfully. Current function value: -20.033446 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.76207679 4.51054257] Tmp Energy: -20.033446212120637 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.762095169350504, 4.284958397746182] Optimization terminated successfully. Current function value: -20.033446 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.7620768 4.51054252] Tmp Energy: -20.033446212120595 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.762095169350504, 4.51048252394335] Optimization terminated successfully. Current function value: -20.033446 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.7620768 4.51054252] Tmp Energy: -20.033446212120634 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.762095169350504, 4.736006650140517] Optimization terminated successfully. Current function value: -20.033446 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.76207681 4.51054253] Tmp Energy: -20.033446212120623 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.762095169350504, 4.9615307763376855] Optimization terminated successfully. Current function value: -20.033446 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.76207683 4.51054249] Tmp Energy: -20.03344621212064 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.762095169350504, 5.187054902534852] Optimization terminated successfully. Current function value: -20.033446 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.76207679 4.51054251] Tmp Energy: -20.0334462121206 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.762095169350504, 5.4125790287320195] Optimization terminated successfully. Current function value: -20.033446 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.76207678 4.5105426 ] Tmp Energy: -20.033446212120626 -------- Lattice Constants: [2.76207683 4.51054249] Energy: -20.03344621212064 Lattice Constants: 2.7620768297895166 4.510542492107298 [ { "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" [ "Rh" "Rh" ] } "a" { "source-value" 2.7620768297895166 "source-unit" "angstrom" } "c" { "source-value" 4.510542492107298 "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" 20.03344621212064 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Rh" "Rh" ] } "a" { "source-value" 2.7620768297895166 "source-unit" "angstrom" } "c" { "source-value" 4.510542492107298 "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" } } ]