Element = Lattice = Model = Element: Cr Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_002 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: -3.881375 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.56129409] Tmp Energy: -3.8813754299058374 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.881375 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.56129409] Tmp Energy: -3.881375429905842 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.881375 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.56129409] Tmp Energy: -3.8813754299058387 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.881375 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.5612941] Tmp Energy: -3.8813754299058285 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.881375 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.56129407] Tmp Energy: -3.8813754299058263 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5612940937804525, 3.346060592515389] Optimization terminated successfully. Current function value: -3.881379 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.56187028 4.18069222] Tmp Energy: -3.881379312654826 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5612940937804525, 3.5551893795476004] Optimization terminated successfully. Current function value: -3.881379 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.56187027 4.18069224] Tmp Energy: -3.881379312654814 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5612940937804525, 3.764318166579812] Optimization terminated successfully. Current function value: -3.881379 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.56187028 4.18069215] Tmp Energy: -3.881379312654816 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5612940937804525, 3.9734469536120236] Optimization terminated successfully. Current function value: -3.881379 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [2.56187029 4.18069222] Tmp Energy: -3.8813793126548206 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5612940937804525, 4.182575740644236] Optimization terminated successfully. Current function value: -3.881379 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.56187027 4.18069224] Tmp Energy: -3.8813793126548215 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5612940937804525, 4.391704527676447] Optimization terminated successfully. Current function value: -3.881379 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.56187027 4.18069228] Tmp Energy: -3.8813793126548197 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5612940937804525, 4.60083331470866] Optimization terminated successfully. Current function value: -3.881379 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.56187027 4.18069222] Tmp Energy: -3.8813793126548255 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5612940937804525, 4.8099621017408705] Optimization terminated successfully. Current function value: -3.881379 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.56187025 4.18069226] Tmp Energy: -3.8813793126548144 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5612940937804525, 5.019090888773083] Optimization terminated successfully. Current function value: -3.881379 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.56187029 4.18069221] Tmp Energy: -3.8813793126548135 -------- Lattice Constants: [2.56187028 4.18069222] Energy: -3.881379312654826 Lattice Constants: 2.561870279344482 4.180692219347803 [ { "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" [ "Cr" "Cr" ] } "a" { "source-value" 2.561870279344482 "source-unit" "angstrom" } "c" { "source-value" 4.180692219347803 "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" 3.881379312654826 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.561870279344482 "source-unit" "angstrom" } "c" { "source-value" 4.180692219347803 "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" } } ]