Element = Lattice = Model = Element: H Lattice: hcp Model: EAM_Angelo_Moody_Baskes_modified_by_Tehranchi_Curtin_Song_Ni_H__MO_535504325462_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: -1.951063 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [1.71220412] Tmp Energy: -1.95106259366 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.951063 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [1.7122041] Tmp Energy: -1.95106259366 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.951063 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [1.71220412] Tmp Energy: -1.95106259366 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.951063 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [1.71220411] Tmp Energy: -1.95106259366 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.951063 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [1.71220412] Tmp Energy: -1.95106259366 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.7122041217982766, 2.2368140980778444] Optimization terminated successfully. Current function value: -2.178563 Iterations: 138 Function evaluations: 299 Tmp Lattice Constants: [6.27511254 1.08556288] Tmp Energy: -2.17856319398 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.7122041217982766, 2.3766149792077096] Optimization terminated successfully. Current function value: -2.178563 Iterations: 133 Function evaluations: 288 Tmp Lattice Constants: [7.36366871 1.08556287] Tmp Energy: -2.17856319398 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.7122041217982766, 2.516415860337575] Optimization terminated successfully. Current function value: -1.952790 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [1.79993432 2.55647005] Tmp Energy: -1.95278987873 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.7122041217982766, 2.65621674146744] Optimization terminated successfully. Current function value: -1.952790 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [1.79993436 2.55646994] Tmp Energy: -1.95278987873 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.7122041217982766, 2.7960176225973052] Optimization terminated successfully. Current function value: -2.087835 Iterations: 106 Function evaluations: 231 Tmp Lattice Constants: [1.45964184 5.58429062] Tmp Energy: -2.08783480423 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.7122041217982766, 2.9358185037271705] Optimization terminated successfully. Current function value: -2.087835 Iterations: 92 Function evaluations: 218 Tmp Lattice Constants: [1.45964185 5.48119354] Tmp Energy: -2.08783480423 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.7122041217982766, 3.075619384857036] Optimization terminated successfully. Current function value: -2.087835 Iterations: 94 Function evaluations: 211 Tmp Lattice Constants: [1.45964185 5.41032286] Tmp Energy: -2.08783480423 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.7122041217982766, 3.215420265986901] Optimization terminated successfully. Current function value: -2.087835 Iterations: 89 Function evaluations: 212 Tmp Lattice Constants: [1.45964184 6.13476651] Tmp Energy: -2.08783480423 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.7122041217982766, 3.355221147116766] Optimization terminated successfully. Current function value: -2.087835 Iterations: 92 Function evaluations: 214 Tmp Lattice Constants: [1.45964184 6.40116369] Tmp Energy: -2.08783480423 -------- Lattice Constants: [1.45964184 5.58429062] Energy: -2.08783480423 Lattice Constants: 1.45964184416 5.58429062317 [ { "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" 1.4596418441610286 "source-unit" "angstrom" } "c" { "source-value" 5.584290623172918 "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" 2.0878348042299377 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 1.4596418441610286 "source-unit" "angstrom" } "c" { "source-value" 5.584290623172918 "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" } } ]