Element = Lattice = Model = Element: Ni Lattice: hcp Model: Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_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: -4.427044 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.49090582] Tmp Energy: -4.427044280142966 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.427044 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.49090581] Tmp Energy: -4.427044280143 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.427044 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.49090571] Tmp Energy: -4.427044280142943 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.427044 Iterations: 34 Function evaluations: 77 Tmp Lattice Constants: [2.4909057] Tmp Energy: -4.427044280142883 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.427044 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.49090584] Tmp Energy: -4.427044280143099 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4909058393444856, 3.2541057619802887] Optimization terminated successfully. Current function value: -4.427866 Iterations: 81 Function evaluations: 171 Tmp Lattice Constants: [2.48196616 4.10436067] Tmp Energy: -4.42786581308101 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4909058393444856, 3.4574873721040564] Optimization terminated successfully. Current function value: -4.427866 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.48196616 4.10436066] Tmp Energy: -4.427865813081014 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4909058393444856, 3.6608689822278246] Optimization terminated successfully. Current function value: -4.427866 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.48196615 4.10436072] Tmp Energy: -4.427865813081006 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4909058393444856, 3.8642505923515924] Optimization terminated successfully. Current function value: -4.427866 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [2.48196616 4.10436074] Tmp Energy: -4.427865813081009 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4909058393444856, 4.067632202475361] Optimization terminated successfully. Current function value: -4.427866 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.48196613 4.10436077] Tmp Energy: -4.427865813081008 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4909058393444856, 4.271013812599129] Optimization terminated successfully. Current function value: -4.427866 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.48196615 4.10436079] Tmp Energy: -4.427865813081005 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4909058393444856, 4.474395422722897] Optimization terminated successfully. Current function value: -4.427866 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.48196615 4.10436078] Tmp Energy: -4.427865813081011 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4909058393444856, 4.677777032846664] Optimization terminated successfully. Current function value: -4.427866 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.48196614 4.10436071] Tmp Energy: -4.427865813081008 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4909058393444856, 4.881158642970433] Optimization terminated successfully. Current function value: -4.427866 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.48196616 4.10436066] Tmp Energy: -4.427865813081009 -------- Lattice Constants: [2.48196616 4.10436066] Energy: -4.427865813081014 Lattice Constants: 2.4819661571134124 4.1043606591932145 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.4819661571134124 "source-unit" "angstrom" } "c" { "source-value" 4.1043606591932145 "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" 4.427865813081014 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4819661571134124 "source-unit" "angstrom" } "c" { "source-value" 4.1043606591932145 "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" } } ]