Element = Lattice = Model = Element: Ca Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_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: -1.710641 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.97099168] Tmp Energy: -1.7106413946450896 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.710641 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.97099168] Tmp Energy: -1.7106413946450907 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.710641 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.97099173] Tmp Energy: -1.7106413946450854 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.710641 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [3.9709917] Tmp Energy: -1.7106413946450902 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.710641 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.97099165] Tmp Energy: -1.7106413946450891 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9709916828200225, 5.187681811063977] Optimization terminated successfully. Current function value: -1.710651 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.96850775 6.49266819] Tmp Energy: -1.7106508464431935 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9709916828200225, 5.511911924255475] Optimization terminated successfully. Current function value: -1.710651 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.96850769 6.49266804] Tmp Energy: -1.7106508464431938 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9709916828200225, 5.836142037446974] Optimization terminated successfully. Current function value: -1.710651 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.96850774 6.49266819] Tmp Energy: -1.710650846443192 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9709916828200225, 6.160372150638472] Optimization terminated successfully. Current function value: -1.710651 Iterations: 68 Function evaluations: 152 Tmp Lattice Constants: [3.96850773 6.49266812] Tmp Energy: -1.7106508464431918 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9709916828200225, 6.484602263829971] Optimization terminated successfully. Current function value: -1.710651 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [3.96850769 6.4926681 ] Tmp Energy: -1.7106508464431918 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9709916828200225, 6.80883237702147] Optimization terminated successfully. Current function value: -1.710651 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.96850771 6.49266824] Tmp Energy: -1.710650846443191 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9709916828200225, 7.133062490212969] Optimization terminated successfully. Current function value: -1.710651 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.96850771 6.4926681 ] Tmp Energy: -1.7106508464431942 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9709916828200225, 7.457292603404466] Optimization terminated successfully. Current function value: -1.710651 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [3.9685077 6.49266819] Tmp Energy: -1.7106508464431949 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9709916828200225, 7.781522716595965] Optimization terminated successfully. Current function value: -1.710651 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.96850768 6.49266822] Tmp Energy: -1.7106508464431933 -------- Lattice Constants: [3.9685077 6.49266819] Energy: -1.7106508464431949 Lattice Constants: 3.968507703826182 6.4926681857398325 [ { "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" [ "Ca" "Ca" ] } "a" { "source-value" 3.968507703826182 "source-unit" "angstrom" } "c" { "source-value" 6.4926681857398325 "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" 1.7106508464431949 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 3.968507703826182 "source-unit" "angstrom" } "c" { "source-value" 6.4926681857398325 "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" } } ]