Element = Lattice = Model = Element: Ar Lattice: hcp Model: LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_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: -0.080143 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.72417055] Tmp Energy: -0.08014311701539334 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.080143 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.72417053] Tmp Energy: -0.08014311701539319 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.080143 Iterations: 39 Function evaluations: 81 Tmp Lattice Constants: [3.72417054] Tmp Energy: -0.0801431170153933 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.080143 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.72417053] Tmp Energy: -0.0801431170153932 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.080143 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.72417054] Tmp Energy: -0.08014311701539323 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.724170553032312, 4.865236037348162] Optimization terminated successfully. Current function value: -0.080143 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.72350441 6.08372187] Tmp Energy: -0.08014322085271425 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.724170553032312, 5.169313289682422] Optimization terminated successfully. Current function value: -0.080143 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.72350441 6.08372186] Tmp Energy: -0.08014322085271416 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.724170553032312, 5.473390542016682] Optimization terminated successfully. Current function value: -0.080143 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [3.7235044 6.08372184] Tmp Energy: -0.08014322085271423 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.724170553032312, 5.777467794350942] Optimization terminated successfully. Current function value: -0.080143 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.72350443 6.08372184] Tmp Energy: -0.08014322085271418 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.724170553032312, 6.081545046685203] Optimization terminated successfully. Current function value: -0.080143 Iterations: 72 Function evaluations: 141 Tmp Lattice Constants: [3.72350439 6.08372185] Tmp Energy: -0.0801432208527142 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.724170553032312, 6.385622299019463] Optimization terminated successfully. Current function value: -0.080143 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [3.72350438 6.08372193] Tmp Energy: -0.08014322085271408 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.724170553032312, 6.689699551353724] Optimization terminated successfully. Current function value: -0.080143 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [3.72350439 6.0837219 ] Tmp Energy: -0.08014322085271412 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.724170553032312, 6.993776803687982] Optimization terminated successfully. Current function value: -0.080143 Iterations: 78 Function evaluations: 167 Tmp Lattice Constants: [3.7235044 6.08372192] Tmp Energy: -0.0801432208527142 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.724170553032312, 7.297854056022243] Optimization terminated successfully. Current function value: -0.080143 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.72350441 6.08372191] Tmp Energy: -0.08014322085271432 -------- Lattice Constants: [3.72350441 6.08372191] Energy: -0.08014322085271432 Lattice Constants: 3.7235044060573217 6.083721906821202 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 3.7235044060573217 "source-unit" "angstrom" } "c" { "source-value" 6.083721906821202 "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" 0.08014322085271432 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.7235044060573217 "source-unit" "angstrom" } "c" { "source-value" 6.083721906821202 "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" } } ]