Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_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: -2.975634 Iterations: 31 Function evaluations: 67 Tmp Lattice Constants: [1.97872856] Tmp Energy: -2.97563421375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.975634 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [1.97872857] Tmp Energy: -2.97563421375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.5] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.9787285666679955, 2.5850001748295015] Optimization terminated successfully. Current function value: -3.894141 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.36186224 2.9160542 ] Tmp Energy: -3.89414089243 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.9787285666679955, 2.746562685756345] Optimization terminated successfully. Current function value: -3.894141 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.36186227 2.91605417] Tmp Energy: -3.89414089243 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.9787285666679955, 2.9081251966831894] Optimization terminated successfully. Current function value: -3.894141 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.36186224 2.91605421] Tmp Energy: -3.89414089243 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.9787285666679955, 3.069687707610033] Optimization terminated successfully. Current function value: -3.894141 Iterations: 92 Function evaluations: 191 Tmp Lattice Constants: [2.36186225 2.91605418] Tmp Energy: -3.89414089243 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.9787285666679955, 3.2312502185368768] Optimization terminated successfully. Current function value: -3.894141 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.36186224 2.91605421] Tmp Energy: -3.89414089243 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.9787285666679955, 3.3928127294637207] Optimization terminated successfully. Current function value: -3.177660 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [1.89708374 3.42183717] Tmp Energy: -3.17765950559 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.9787285666679955, 3.5543752403905646] Optimization terminated successfully. Current function value: -3.177660 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [1.89708375 3.42183715] Tmp Energy: -3.17765950559 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.9787285666679955, 3.715937751317408] Optimization terminated successfully. Current function value: -3.177660 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [1.89708374 3.42183716] Tmp Energy: -3.17765950559 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.9787285666679955, 3.877500262244252] Optimization terminated successfully. Current function value: -3.177660 Iterations: 81 Function evaluations: 169 Tmp Lattice Constants: [1.89708374 3.42183717] Tmp Energy: -3.17765950559 -------- Lattice Constants: [2.36186225 2.91605418] Energy: -3.89414089243 Lattice Constants: 2.36186225218 2.9160541846 [ { "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" [ "C" "C" ] } "a" { "source-value" 2.3618622521781005 "source-unit" "angstrom" } "c" { "source-value" 2.9160541846002817 "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" 3.8941408924299337 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.3618622521781005 "source-unit" "angstrom" } "c" { "source-value" 2.9160541846002817 "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" } } ]