Element = Lattice = Model = Element: Pa Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -9.738635 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.89027321] Tmp Energy: -9.738634862112981 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -9.738635 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [3.89027321] Tmp Energy: -9.738634862112999 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -9.738635 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.89027318] Tmp Energy: -9.738634862112992 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -9.738635 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.8902732] Tmp Energy: -9.738634862113003 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -9.738635 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.89027322] Tmp Energy: -9.738634862112985 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.8902732000919107, 5.082231626799694] Optimization terminated successfully. Current function value: -9.738635 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.89024732 6.35287401] Tmp Energy: -9.738634878889423 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.8902732000919107, 5.399871103474674] Optimization terminated successfully. Current function value: -9.738635 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [3.89024734 6.35287408] Tmp Energy: -9.738634878889412 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.8902732000919107, 5.717510580149656] Optimization terminated successfully. Current function value: -9.738635 Iterations: 73 Function evaluations: 148 Tmp Lattice Constants: [3.89024734 6.35287407] Tmp Energy: -9.738634878889407 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.8902732000919107, 6.035150056824636] Optimization terminated successfully. Current function value: -9.738635 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.89024733 6.35287403] Tmp Energy: -9.738634878889398 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.8902732000919107, 6.352789533499617] Optimization terminated successfully. Current function value: -9.738635 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.89024736 6.35287401] Tmp Energy: -9.7386348788894 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.8902732000919107, 6.670429010174598] Optimization terminated successfully. Current function value: -9.738635 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.89024735 6.35287399] Tmp Energy: -9.738634878889414 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.8902732000919107, 6.9880684868495795] Optimization terminated successfully. Current function value: -9.738635 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.89024732 6.35287409] Tmp Energy: -9.738634878889414 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.8902732000919107, 7.30570796352456] Optimization terminated successfully. Current function value: -9.738635 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [3.8902473 6.35287408] Tmp Energy: -9.738634878889401 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.8902732000919107, 7.623347440199541] Optimization terminated successfully. Current function value: -9.738635 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [3.89024735 6.35287406] Tmp Energy: -9.738634878889398 -------- Lattice Constants: [3.89024732 6.35287401] Energy: -9.738634878889423 Lattice Constants: 3.8902473244682803 6.3528740075922325 [ { "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" [ "Pa" "Pa" ] } "a" { "source-value" 3.8902473244682803 "source-unit" "angstrom" } "c" { "source-value" 6.3528740075922325 "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" 9.738634878889423 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pa" "Pa" ] } "a" { "source-value" 3.8902473244682803 "source-unit" "angstrom" } "c" { "source-value" 6.3528740075922325 "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" } } ]