Element = Lattice = Model = Element: Ar Lattice: hcp Model: Pair_Morse_Shifted_Jelinek_Ar__MO_831902330215_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: -0.086738 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 3.75452201] Tmp Energy: -0.0867381364177 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.086738 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [ 3.754522] Tmp Energy: -0.0867381364177 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.086738 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 3.75452202] Tmp Energy: -0.0867381364177 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.086738 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 3.754522] Tmp Energy: -0.0867381364177 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.086738 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 3.75452201] Tmp Energy: -0.0867381364177 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7545220009982594, 4.9048870029328056] Optimization terminated successfully. Current function value: -0.087698 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 3.69321079 6.31023582] Tmp Energy: -0.087697689932 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7545220009982594, 5.2114424406161053] Optimization terminated successfully. Current function value: -0.087698 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [ 3.69321079 6.31023586] Tmp Energy: -0.087697689932 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7545220009982594, 5.5179978782994059] Optimization terminated successfully. Current function value: -0.087698 Iterations: 78 Function evaluations: 157 Tmp Lattice Constants: [ 3.6932108 6.31023584] Tmp Energy: -0.087697689932 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7545220009982594, 5.8245533159827056] Optimization terminated successfully. Current function value: -0.087698 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [ 3.69321079 6.31023583] Tmp Energy: -0.087697689932 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7545220009982594, 6.1311087536660063] Optimization terminated successfully. Current function value: -0.087698 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [ 3.69321078 6.31023584] Tmp Energy: -0.087697689932 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7545220009982594, 6.4376641913493069] Optimization terminated successfully. Current function value: -0.087698 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [ 3.69321081 6.31023584] Tmp Energy: -0.087697689932 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7545220009982594, 6.7442196290326075] Optimization terminated successfully. Current function value: -0.087698 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 3.69321079 6.31023589] Tmp Energy: -0.087697689932 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7545220009982594, 7.0507750667159064] Optimization terminated successfully. Current function value: -0.087698 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [ 3.6932108 6.31023582] Tmp Energy: -0.087697689932 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7545220009982594, 7.357330504399207] Optimization terminated successfully. Current function value: -0.087698 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [ 3.69321079 6.31023584] Tmp Energy: -0.087697689932 -------- Lattice Constants: [ 3.69321079 6.31023584] Energy: -0.087697689932 Lattice Constants: 3.69321079219 6.3102358375 [ { "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" 3.6932107921940176 "source-unit" "angstrom" } "c" { "source-value" 6.310235837497963 "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" 0.087697689931965278 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.6932107921940176 "source-unit" "angstrom" } "c" { "source-value" 6.310235837497963 "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" } } ]