Element = Lattice = Model = Element: Ne Lattice: hcp Model: Morse_Shifted_Glyde_1970_Ne__MO_169434419764_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: -0.027912 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.04021592] Tmp Energy: -0.027911517645813424 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.027912 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.04021593] Tmp Energy: -0.027911517645813413 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.027912 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.04021589] Tmp Energy: -0.027911517645813393 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.027912 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [3.04021592] Tmp Energy: -0.027911517645813462 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.027912 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [3.04021593] Tmp Energy: -0.02791151764581342 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0402159200282766, 3.9717214463762063] Optimization terminated successfully. Current function value: -0.027912 Iterations: 78 Function evaluations: 173 Tmp Lattice Constants: [3.04044041 4.96391899] Tmp Energy: -0.027911524394405366 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0402159200282766, 4.219954036774719] Optimization terminated successfully. Current function value: -0.027912 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.04044042 4.96391893] Tmp Energy: -0.027911524394405293 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0402159200282766, 4.468186627173232] Optimization terminated successfully. Current function value: -0.027912 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [3.04044041 4.96391902] Tmp Energy: -0.027911524394405328 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0402159200282766, 4.716419217571745] Optimization terminated successfully. Current function value: -0.027912 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [3.04044037 4.96391902] Tmp Energy: -0.02791152439440532 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0402159200282766, 4.964651807970258] Optimization terminated successfully. Current function value: -0.027912 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.0404404 4.96391899] Tmp Energy: -0.027911524394405342 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0402159200282766, 5.212884398368771] Optimization terminated successfully. Current function value: -0.027912 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.04044041 4.96391899] Tmp Energy: -0.02791152439440534 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0402159200282766, 5.461116988767284] Optimization terminated successfully. Current function value: -0.027912 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.04044042 4.96391901] Tmp Energy: -0.02791152439440531 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0402159200282766, 5.709349579165796] Optimization terminated successfully. Current function value: -0.027912 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.04044039 4.96391899] Tmp Energy: -0.027911524394405366 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0402159200282766, 5.957582169564309] Optimization terminated successfully. Current function value: -0.027912 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [3.04044041 4.96391896] Tmp Energy: -0.027911524394405376 -------- Lattice Constants: [3.04044041 4.96391896] Energy: -0.027911524394405376 Lattice Constants: 3.0404404147457695 4.96391895930109 [ { "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" [ "Ne" "Ne" ] } "a" { "source-value" 3.0404404147457695 "source-unit" "angstrom" } "c" { "source-value" 4.96391895930109 "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" 0.027911524394405376 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 3.0404404147457695 "source-unit" "angstrom" } "c" { "source-value" 4.96391895930109 "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" } } ]