Element = Lattice = Model = Element: Ga 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: -3.300656 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [2.92229223] Tmp Energy: -3.300656199483708 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.300656 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [2.92229238] Tmp Energy: -3.300656199484448 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.300656 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.92229225] Tmp Energy: -3.3006561994838894 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.300656 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.92229186] Tmp Energy: -3.300656199482711 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.300656 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.92229262] Tmp Energy: -3.300656199484335 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.922292377473788, 3.8176667754856055] Optimization terminated successfully. Current function value: -3.334778 Iterations: 64 Function evaluations: 147 Tmp Lattice Constants: [2.86075514 5.01204618] Tmp Energy: -3.3347783777281554 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.922292377473788, 4.056270948953456] Optimization terminated successfully. Current function value: -3.334778 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.86075565 5.0120458 ] Tmp Energy: -3.3347783777294007 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.922292377473788, 4.294875122421306] Optimization terminated successfully. Current function value: -3.334778 Iterations: 66 Function evaluations: 150 Tmp Lattice Constants: [2.86075538 5.01204552] Tmp Energy: -3.3347783777292195 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.922292377473788, 4.5334792958891565] Optimization terminated successfully. Current function value: -3.334778 Iterations: 64 Function evaluations: 146 Tmp Lattice Constants: [2.86075518 5.01204666] Tmp Energy: -3.334778377728131 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.922292377473788, 4.772083469357007] Optimization terminated successfully. Current function value: -3.334778 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.86075561 5.01204549] Tmp Energy: -3.3347783777293203 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.922292377473788, 5.010687642824857] Optimization terminated successfully. Current function value: -3.334778 Iterations: 64 Function evaluations: 148 Tmp Lattice Constants: [2.86075548 5.01204667] Tmp Energy: -3.3347783777284095 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.922292377473788, 5.249291816292708] Optimization terminated successfully. Current function value: -3.334778 Iterations: 74 Function evaluations: 163 Tmp Lattice Constants: [2.86075599 5.01204563] Tmp Energy: -3.33477837772877 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.922292377473788, 5.487895989760558] Optimization terminated successfully. Current function value: -3.334778 Iterations: 66 Function evaluations: 154 Tmp Lattice Constants: [2.86075567 5.01204614] Tmp Energy: -3.3347783777289988 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.922292377473788, 5.726500163228408] Optimization terminated successfully. Current function value: -3.334778 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.86075577 5.01204455] Tmp Energy: -3.3347783777281355 -------- Lattice Constants: [2.86075565 5.0120458 ] Energy: -3.3347783777294007 Lattice Constants: 2.8607556531846554 5.0120458014163445 [ { "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" 2.8607556531846554 "source-unit" "angstrom" } "c" { "source-value" 5.0120458014163445 "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" 3.3347783777294007 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ga" "Ga" ] } "a" { "source-value" 2.8607556531846554 "source-unit" "angstrom" } "c" { "source-value" 5.0120458014163445 "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" } } ]