Element = Lattice = Model = Element: Xe Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_MedCutoff_Xe__MO_849320763277_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: -0.154355 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [4.41172969] Tmp Energy: -0.154354830393 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.154355 Iterations: 40 Function evaluations: 87 Tmp Lattice Constants: [4.41172967] Tmp Energy: -0.154354830393 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.154355 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [4.41172968] Tmp Energy: -0.154354830393 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.154355 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [4.41172969] Tmp Energy: -0.154354830393 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.154355 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [4.41172969] Tmp Energy: -0.154354830393 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.411729668080808, 5.763459503944627] Optimization terminated successfully. Current function value: -0.156825 Iterations: 81 Function evaluations: 167 Tmp Lattice Constants: [4.32352827 7.43634919] Tmp Energy: -0.156825231944 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.411729668080808, 6.123675722941165] Optimization terminated successfully. Current function value: -0.156825 Iterations: 79 Function evaluations: 171 Tmp Lattice Constants: [4.32352829 7.43634909] Tmp Energy: -0.156825231944 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.411729668080808, 6.483891941937705] Optimization terminated successfully. Current function value: -0.156825 Iterations: 76 Function evaluations: 153 Tmp Lattice Constants: [4.32352824 7.43634923] Tmp Energy: -0.156825231944 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.411729668080808, 6.844108160934243] Optimization terminated successfully. Current function value: -0.156825 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [4.32352827 7.43634924] Tmp Energy: -0.156825231944 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.411729668080808, 7.204324379930783] Optimization terminated successfully. Current function value: -0.156825 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [4.32352826 7.43634926] Tmp Energy: -0.156825231944 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.411729668080808, 7.564540598927322] Optimization terminated successfully. Current function value: -0.156825 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [4.32352824 7.43634921] Tmp Energy: -0.156825231944 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.411729668080808, 7.924756817923861] Optimization terminated successfully. Current function value: -0.156825 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [4.32352824 7.43634925] Tmp Energy: -0.156825231944 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.411729668080808, 8.2849730369204] Optimization terminated successfully. Current function value: -0.156825 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [4.32352828 7.43634918] Tmp Energy: -0.156825231944 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.411729668080808, 8.64518925591694] Optimization terminated successfully. Current function value: -0.156825 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [4.32352827 7.43634922] Tmp Energy: -0.156825231944 -------- Lattice Constants: [4.32352827 7.43634922] Energy: -0.156825231944 Lattice Constants: 4.32352826687 7.43634921538 [ { "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" [ "Xe" "Xe" ] } "a" { "source-value" 4.323528266874418 "source-unit" "angstrom" } "c" { "source-value" 7.436349215375081 "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" 0.15682523194352646 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Xe" "Xe" ] } "a" { "source-value" 4.323528266874418 "source-unit" "angstrom" } "c" { "source-value" 7.436349215375081 "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" } } ]