Element = Lattice = Model = Element: Ar Lattice: hcp Model: Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_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: -0.092869 Iterations: 37 Function evaluations: 83 Tmp Lattice Constants: [3.71421309] Tmp Energy: -0.09286901045594263 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.092869 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.71421305] Tmp Energy: -0.09286901045594272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.092869 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.71421306] Tmp Energy: -0.09286901045594284 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.092869 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.71421306] Tmp Energy: -0.09286901045594273 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.092869 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [3.71421306] Tmp Energy: -0.0928690104559427 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.714213060680777, 4.852227623812734] Optimization terminated successfully. Current function value: -0.092869 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.71495552 6.06285897] Tmp Energy: -0.0928691460887713 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.714213060680777, 5.15549185030103] Optimization terminated successfully. Current function value: -0.092869 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.71495552 6.06285889] Tmp Energy: -0.0928691460887714 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.714213060680777, 5.458756076789326] Optimization terminated successfully. Current function value: -0.092869 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [3.71495553 6.06285895] Tmp Energy: -0.0928691460887713 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.714213060680777, 5.762020303277621] Optimization terminated successfully. Current function value: -0.092869 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.71495553 6.06285893] Tmp Energy: -0.09286914608877139 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.714213060680777, 6.0652845297659175] Optimization terminated successfully. Current function value: -0.092869 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.71495554 6.06285891] Tmp Energy: -0.09286914608877136 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.714213060680777, 6.368548756254214] Optimization terminated successfully. Current function value: -0.092869 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [3.71495551 6.06285892] Tmp Energy: -0.09286914608877136 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.714213060680777, 6.67181298274251] Optimization terminated successfully. Current function value: -0.092869 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.71495551 6.06285895] Tmp Energy: -0.0928691460887713 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.714213060680777, 6.975077209230805] Optimization terminated successfully. Current function value: -0.092869 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.71495552 6.06285895] Tmp Energy: -0.09286914608877131 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.714213060680777, 7.278341435719101] Optimization terminated successfully. Current function value: -0.092869 Iterations: 76 Function evaluations: 166 Tmp Lattice Constants: [3.71495552 6.06285893] Tmp Energy: -0.09286914608877135 -------- Lattice Constants: [3.71495552 6.06285889] Energy: -0.0928691460887714 Lattice Constants: 3.7149555181142 6.062858894653889 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 3.7149555181142 "source-unit" "angstrom" } "c" { "source-value" 6.062858894653889 "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" 0.0928691460887714 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.7149555181142 "source-unit" "angstrom" } "c" { "source-value" 6.062858894653889 "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" } } ]