Element = Lattice = Model = Element: As Lattice: hcp Model: Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_000 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: -2.626757 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [2.98749352] Tmp Energy: -2.626756538118491 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.626757 Iterations: 38 Function evaluations: 85 Tmp Lattice Constants: [2.98749312] Tmp Energy: -2.6267565381191424 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.626757 Iterations: 34 Function evaluations: 77 Tmp Lattice Constants: [2.98749352] Tmp Energy: -2.626756538118489 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.626757 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.98749351] Tmp Energy: -2.6267565381180704 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.626757 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.98749326] Tmp Energy: -2.6267565381196087 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.987493261694909, 3.902844853949622] Optimization terminated successfully. Current function value: -2.673539 Iterations: 69 Function evaluations: 156 Tmp Lattice Constants: [2.8867025 5.14526407] Tmp Energy: -2.6735389802882525 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.987493261694909, 4.146772657321473] Optimization terminated successfully. Current function value: -2.673539 Iterations: 72 Function evaluations: 161 Tmp Lattice Constants: [2.88670282 5.14526418] Tmp Energy: -2.673538980288749 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.987493261694909, 4.390700460693324] Optimization terminated successfully. Current function value: -2.673539 Iterations: 69 Function evaluations: 155 Tmp Lattice Constants: [2.88670266 5.14526351] Tmp Energy: -2.673538980289152 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.987493261694909, 4.634628264065175] Optimization terminated successfully. Current function value: -2.673539 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [2.886703 5.14526344] Tmp Energy: -2.673538980289528 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.987493261694909, 4.878556067437027] Optimization terminated successfully. Current function value: -2.673539 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.88670339 5.1452648 ] Tmp Energy: -2.6735389802860694 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.987493261694909, 5.122483870808879] Optimization terminated successfully. Current function value: -2.673539 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.88670289 5.14526264] Tmp Energy: -2.673538980289167 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.987493261694909, 5.36641167418073] Optimization terminated successfully. Current function value: -2.673539 Iterations: 69 Function evaluations: 158 Tmp Lattice Constants: [2.8867028 5.14526333] Tmp Energy: -2.6735389802894263 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.987493261694909, 5.610339477552581] Optimization terminated successfully. Current function value: -2.673539 Iterations: 68 Function evaluations: 153 Tmp Lattice Constants: [2.88670362 5.14526262] Tmp Energy: -2.6735389802878644 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.987493261694909, 5.854267280924432] Optimization terminated successfully. Current function value: -2.673539 Iterations: 70 Function evaluations: 157 Tmp Lattice Constants: [2.88670297 5.14526387] Tmp Energy: -2.6735389802893037 -------- Lattice Constants: [2.886703 5.14526344] Energy: -2.673538980289528 Lattice Constants: 2.886702999794344 5.145263443210437 [ { "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" [ "As" "As" ] } "a" { "source-value" 2.886702999794344 "source-unit" "angstrom" } "c" { "source-value" 5.145263443210437 "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" 2.673538980289528 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "As" "As" ] } "a" { "source-value" 2.886702999794344 "source-unit" "angstrom" } "c" { "source-value" 5.145263443210437 "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" } } ]