Element = Lattice = Model = Element: H Lattice: hcp Model: EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 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: -1.951436 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [1.71527559] Tmp Energy: -1.9514361395666453 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.951436 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [1.71527559] Tmp Energy: -1.951436139566645 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.951436 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [1.71527557] Tmp Energy: -1.951436139566644 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.951436 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [1.71527557] Tmp Energy: -1.9514361395666455 -------- 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: [1.715275573986581, 2.240826626414218] Optimization terminated successfully. Current function value: -2.178563 Iterations: 119 Function evaluations: 250 Tmp Lattice Constants: [4.69602868 1.08556287] Tmp Energy: -2.1785631939796666 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.715275573986581, 2.3808782905651062] Optimization terminated successfully. Current function value: -2.178563 Iterations: 136 Function evaluations: 301 Tmp Lattice Constants: [4.97264197 1.08556286] Tmp Energy: -2.178563193979579 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.715275573986581, 2.520929954715995] Optimization terminated successfully. Current function value: -1.953831 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [1.81708915 2.52240541] Tmp Energy: -1.953830536945315 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.715275573986581, 2.6609816188668836] Optimization terminated successfully. Current function value: -2.178563 Iterations: 108 Function evaluations: 236 Tmp Lattice Constants: [4.87917867 1.08556286] Tmp Energy: -2.178563193979579 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.715275573986581, 2.801033283017772] Optimization terminated successfully. Current function value: -2.087835 Iterations: 113 Function evaluations: 243 Tmp Lattice Constants: [1.45964184 5.44955079] Tmp Energy: -2.087834804229938 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.715275573986581, 2.941084947168661] Optimization terminated successfully. Current function value: -2.087835 Iterations: 87 Function evaluations: 195 Tmp Lattice Constants: [1.45964206 5.26714337] Tmp Energy: -2.087834804229753 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.715275573986581, 3.0811366113195495] Optimization terminated successfully. Current function value: -2.087835 Iterations: 95 Function evaluations: 217 Tmp Lattice Constants: [1.45964185 5.33103912] Tmp Energy: -2.087834804229937 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.715275573986581, 3.2211882754704377] Optimization terminated successfully. Current function value: -2.087835 Iterations: 98 Function evaluations: 220 Tmp Lattice Constants: [1.45964184 6.11121764] Tmp Energy: -2.0878348042299373 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.715275573986581, 3.3612399396213264] Optimization terminated successfully. Current function value: -2.087835 Iterations: 87 Function evaluations: 203 Tmp Lattice Constants: [1.45964184 5.56631803] Tmp Energy: -2.0878348042299373 -------- Lattice Constants: [4.69602868 1.08556287] Energy: -2.1785631939796666 Lattice Constants: 4.696028678595685 1.085562865962369 [ { "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" [ "H" "H" ] } "a" { "source-value" 4.696028678595685 "source-unit" "angstrom" } "c" { "source-value" 1.085562865962369 "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" 2.1785631939796666 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 4.696028678595685 "source-unit" "angstrom" } "c" { "source-value" 1.085562865962369 "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" } } ]