Element = Lattice = Model = Element: Ne Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -0.028151 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [1.14547065] Tmp Energy: -0.0281511591121 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.028151 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [1.14547065] Tmp Energy: -0.0281511591121 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.028151 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [1.14547064] Tmp Energy: -0.0281511591121 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.028151 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [1.14547064] Tmp Energy: -0.0281511591121 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.028151 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [1.14547065] Tmp Energy: -0.0281511591121 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.1454706451855574, 1.4964365845553345] Optimization terminated successfully. Current function value: -0.028602 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [1.12263997 1.93090973] Tmp Energy: -0.0286016996373 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.1454706451855574, 1.5899638710900428] Optimization terminated successfully. Current function value: -0.028602 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [1.12263997 1.93090976] Tmp Energy: -0.0286016996373 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.1454706451855574, 1.683491157624751] Optimization terminated successfully. Current function value: -0.028602 Iterations: 69 Function evaluations: 142 Tmp Lattice Constants: [1.12263997 1.93090973] Tmp Energy: -0.0286016996373 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.1454706451855574, 1.7770184441594594] Optimization terminated successfully. Current function value: -0.028602 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [1.12263996 1.93090973] Tmp Energy: -0.0286016996373 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.1454706451855574, 1.870545730694168] Optimization terminated successfully. Current function value: -0.028602 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [1.12263996 1.93090972] Tmp Energy: -0.0286016996373 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.1454706451855574, 1.9640730172288765] Optimization terminated successfully. Current function value: -0.028602 Iterations: 63 Function evaluations: 134 Tmp Lattice Constants: [1.12263996 1.93090972] Tmp Energy: -0.0286016996373 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.1454706451855574, 2.057600303763585] Optimization terminated successfully. Current function value: -0.028602 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [1.12263997 1.93090975] Tmp Energy: -0.0286016996373 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.1454706451855574, 2.151127590298293] Optimization terminated successfully. Current function value: -0.028602 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [1.12263996 1.93090973] Tmp Energy: -0.0286016996373 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.1454706451855574, 2.2446548768330015] Optimization terminated successfully. Current function value: -0.028602 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [1.12263997 1.93090975] Tmp Energy: -0.0286016996373 -------- Lattice Constants: [1.12263996 1.93090972] Energy: -0.0286016996373 Lattice Constants: 1.12263995792 1.93090972352 [ { "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" 1.1226399579190454 "source-unit" "angstrom" } "c" { "source-value" 1.9309097235168056 "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" 0.028601699637329493 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 1.1226399579190454 "source-unit" "angstrom" } "c" { "source-value" 1.9309097235168056 "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" } } ]