Element = Lattice = Model = Element: Ga Lattice: hcp Model: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_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: -1.437008 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [2.63683983] Tmp Energy: -1.4370077498058849 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.437008 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.63683949] Tmp Energy: -1.4370077498065625 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.437008 Iterations: 33 Function evaluations: 75 Tmp Lattice Constants: [2.63683996] Tmp Energy: -1.437007749804004 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.437008 Iterations: 34 Function evaluations: 77 Tmp Lattice Constants: [2.63683949] Tmp Energy: -1.4370077498065632 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.437008 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.63683935] Tmp Energy: -1.4370077498012468 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.6368394896388057, 3.4447526843924723] Optimization terminated successfully. Current function value: -1.437008 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.63683966 4.30594074] Tmp Energy: -1.4370077498069391 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.6368394896388057, 3.6600497271670016] Optimization terminated successfully. Current function value: -1.437008 Iterations: 78 Function evaluations: 172 Tmp Lattice Constants: [2.63683991 4.30594107] Tmp Energy: -1.43700774980215 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.6368394896388057, 3.875346769941531] Optimization terminated successfully. Current function value: -1.437008 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.63683955 4.30594129] Tmp Energy: -1.4370077498031837 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.6368394896388057, 4.090643812716061] Optimization terminated successfully. Current function value: -1.437008 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.63683962 4.30594114] Tmp Energy: -1.4370077498032139 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.6368394896388057, 4.30594085549059] Optimization terminated successfully. Current function value: -1.437008 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [2.6368397 4.30594063] Tmp Energy: -1.4370077498030762 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.6368394896388057, 4.521237898265119] Optimization terminated successfully. Current function value: -1.437008 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.63683937 4.30594116] Tmp Energy: -1.4370077498025386 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.6368394896388057, 4.73653494103965] Optimization terminated successfully. Current function value: -1.437008 Iterations: 70 Function evaluations: 160 Tmp Lattice Constants: [2.6368392 4.30594039] Tmp Energy: -1.4370077497984113 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.6368394896388057, 4.951831983814178] Optimization terminated successfully. Current function value: -1.437008 Iterations: 70 Function evaluations: 159 Tmp Lattice Constants: [2.63683967 4.30594127] Tmp Energy: -1.4370077498068765 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.6368394896388057, 5.167129026588708] Optimization terminated successfully. Current function value: -1.437008 Iterations: 72 Function evaluations: 164 Tmp Lattice Constants: [2.63683947 4.30594163] Tmp Energy: -1.4370077498068383 -------- Lattice Constants: [2.63683966 4.30594074] Energy: -1.4370077498069391 Lattice Constants: 2.6368396557874787 4.30594074238593 [ { "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" 2.6368396557874787 "source-unit" "angstrom" } "c" { "source-value" 4.30594074238593 "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" 1.4370077498069391 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ga" "Ga" ] } "a" { "source-value" 2.6368396557874787 "source-unit" "angstrom" } "c" { "source-value" 4.30594074238593 "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" } } ]