Element = Lattice = Model = Element: Ca Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ca__MO_562200212426_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: -1.797112 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 3.95167823] Tmp Energy: -1.79711186284 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.797112 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [ 3.9516782] Tmp Energy: -1.79711186284 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.797112 Iterations: 41 Function evaluations: 90 Tmp Lattice Constants: [ 3.95167824] Tmp Energy: -1.79711186284 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.797112 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 3.95167827] Tmp Energy: -1.79711186284 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.797112 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 3.95167825] Tmp Energy: -1.79711186284 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9516782430000603, 5.1624508389376533] Optimization terminated successfully. Current function value: -1.800302 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [ 3.90975791 6.58719974] Tmp Energy: -1.80030202591 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9516782430000603, 5.4851040163712561] Optimization terminated successfully. Current function value: -1.800302 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [ 3.90975791 6.58719961] Tmp Energy: -1.80030202591 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9516782430000603, 5.8077571938048598] Optimization terminated successfully. Current function value: -1.800302 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [ 3.90975797 6.58719966] Tmp Energy: -1.80030202591 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9516782430000603, 6.1304103712384626] Optimization terminated successfully. Current function value: -1.800302 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [ 3.90975797 6.58719958] Tmp Energy: -1.80030202591 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9516782430000603, 6.4530635486720662] Optimization terminated successfully. Current function value: -1.800302 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [ 3.90975797 6.58719946] Tmp Energy: -1.80030202591 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9516782430000603, 6.7757167261056699] Optimization terminated successfully. Current function value: -1.800302 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [ 3.90975794 6.58719962] Tmp Energy: -1.80030202591 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9516782430000603, 7.0983699035392736] Optimization terminated successfully. Current function value: -1.800302 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [ 3.90975797 6.58719966] Tmp Energy: -1.80030202591 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9516782430000603, 7.4210230809728754] Optimization terminated successfully. Current function value: -1.800302 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [ 3.90975789 6.58719964] Tmp Energy: -1.80030202591 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9516782430000603, 7.7436762584064791] Optimization terminated successfully. Current function value: -1.800302 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [ 3.90975802 6.58719954] Tmp Energy: -1.80030202591 -------- Lattice Constants: [ 3.90975794 6.58719962] Energy: -1.80030202591 Lattice Constants: 3.90975794251 6.58719962155 [ { "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" 3.9097579425084126 "source-unit" "angstrom" } "c" { "source-value" 6.587199621549388 "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" 1.8003020259050573 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 3.9097579425084126 "source-unit" "angstrom" } "c" { "source-value" 6.587199621549388 "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" } } ]