Element = Lattice = Model = Element: Ga 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: -8.214324 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.40944095] Tmp Energy: -8.21432355323 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.214324 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.40944093] Tmp Energy: -8.21432355323 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.214324 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.40944093] Tmp Energy: -8.21432355323 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.214324 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.40944093] Tmp Energy: -8.21432355323 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.214324 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.40944094] Tmp Energy: -8.21432355323 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4094409309327602, 3.147680451286266] Optimization terminated successfully. Current function value: -8.345788 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.36141771 4.06157328] Tmp Energy: -8.34578834086 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4094409309327602, 3.3444104794916574] Optimization terminated successfully. Current function value: -8.345788 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [2.36141773 4.06157328] Tmp Energy: -8.34578834086 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4094409309327602, 3.541140507697049] Optimization terminated successfully. Current function value: -8.345788 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.36141773 4.06157327] Tmp Energy: -8.34578834086 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4094409309327602, 3.7378705359024402] Optimization terminated successfully. Current function value: -8.345788 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.36141772 4.06157326] Tmp Energy: -8.34578834086 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4094409309327602, 3.934600564107832] Optimization terminated successfully. Current function value: -8.345788 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.36141772 4.06157325] Tmp Energy: -8.34578834086 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4094409309327602, 4.1313305923132235] Optimization terminated successfully. Current function value: -8.345788 Iterations: 64 Function evaluations: 145 Tmp Lattice Constants: [2.36141769 4.06157327] Tmp Energy: -8.34578834086 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4094409309327602, 4.328060620518616] Optimization terminated successfully. Current function value: -8.345788 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.36141771 4.06157325] Tmp Energy: -8.34578834086 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4094409309327602, 4.524790648724006] Optimization terminated successfully. Current function value: -8.345788 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.36141771 4.06157327] Tmp Energy: -8.34578834086 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4094409309327602, 4.721520676929399] Optimization terminated successfully. Current function value: -8.345788 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.36141772 4.06157333] Tmp Energy: -8.34578834086 -------- Lattice Constants: [2.36141773 4.06157327] Energy: -8.34578834086 Lattice Constants: 2.3614177321 4.06157327103 [ { "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" [ "Ga" "Ga" ] } "a" { "source-value" 2.361417732099405 "source-unit" "angstrom" } "c" { "source-value" 4.061573271029525 "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" 8.345788340864472 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ga" "Ga" ] } "a" { "source-value" 2.361417732099405 "source-unit" "angstrom" } "c" { "source-value" 4.061573271029525 "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" } } ]