Element = Lattice = Model = Element: Si Lattice: hcp Model: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_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: -2.807271 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [2.88280976] Tmp Energy: -2.80727098255696 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.807271 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.88280976] Tmp Energy: -2.80727098255696 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.807271 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.88280976] Tmp Energy: -2.8072709825569597 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.807271 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.88280976] Tmp Energy: -2.8072709825569606 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.807271 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.88280976] Tmp Energy: -2.80727098255696 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.882809758163057, 3.7660868976083535] Optimization terminated successfully. Current function value: -4.004245 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.44015003 3.09469733] Tmp Energy: -4.004245219098055 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.882809758163057, 4.001467328708875] Optimization terminated successfully. Current function value: -4.004245 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [3.44015001 3.09469734] Tmp Energy: -4.004245219098056 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.882809758163057, 4.236847759809398] Optimization terminated successfully. Current function value: -4.004245 Iterations: 78 Function evaluations: 169 Tmp Lattice Constants: [3.44014997 3.09469742] Tmp Energy: -4.004245219098055 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.882809758163057, 4.472228190909919] Optimization terminated successfully. Current function value: -4.004245 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [3.44015003 3.09469734] Tmp Energy: -4.004245219098055 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.882809758163057, 4.707608622010442] Optimization terminated successfully. Current function value: -3.742010 Iterations: 88 Function evaluations: 197 Tmp Lattice Constants: [2.56022812 5.46340138] Tmp Energy: -3.742010017778541 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.882809758163057, 4.942989053110964] Optimization terminated successfully. Current function value: -3.742010 Iterations: 88 Function evaluations: 200 Tmp Lattice Constants: [2.56022812 5.65869879] Tmp Energy: -3.742010017778541 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.882809758163057, 5.178369484211486] Optimization terminated successfully. Current function value: -3.742010 Iterations: 77 Function evaluations: 183 Tmp Lattice Constants: [2.56022812 5.55652178] Tmp Energy: -3.742010017778541 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.882809758163057, 5.413749915312008] Optimization terminated successfully. Current function value: -3.742010 Iterations: 88 Function evaluations: 196 Tmp Lattice Constants: [2.56022813 5.73538012] Tmp Energy: -3.742010017778541 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.882809758163057, 5.64913034641253] Optimization terminated successfully. Current function value: -3.742010 Iterations: 89 Function evaluations: 215 Tmp Lattice Constants: [2.56022813 6.13566143] Tmp Energy: -3.742010017778541 -------- Lattice Constants: [3.44015001 3.09469734] Energy: -4.004245219098056 Lattice Constants: 3.44015001466616 3.094697342839126 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 3.44015001466616 "source-unit" "angstrom" } "c" { "source-value" 3.094697342839126 "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" 4.004245219098056 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.44015001466616 "source-unit" "angstrom" } "c" { "source-value" 3.094697342839126 "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" } } ]