Imported bulk from ase.lattice Element = Lattice = Model = Element: Fe Lattice: hcp Model: MEAM_2NN_Fe_to_Ga__MO_145522277939_001 Model Cutoff: 3.6 NBC Name: MI_OPBC_F Relaxation With c/a Ratio Fixed Simplex Searching start from: cutoff * 0.4 Simplex Searching Start From: [1.4400000000000002] Creating new atoms: (5, 3, 4) Creating new atoms: (5, 3, 3) Creating new atoms: (4, 3, 3) Creating new atoms: (4, 2, 2) Creating new atoms: (3, 2, 2) Optimization terminated successfully. Current function value: -4.188990 Iterations: 47 Function evaluations: 105 Tmp Lattice Constants: [ 2.56398] Tmp Energy: -4.18898964581 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [1.6200000000000001] Creating new atoms: (4, 2, 3) Optimization terminated successfully. Current function value: -4.188990 Iterations: 45 Function evaluations: 96 Tmp Lattice Constants: [ 2.56398] Tmp Energy: -4.18898964581 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [1.8] Optimization terminated successfully. Current function value: -4.188990 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [ 2.56398] Tmp Energy: -4.18898964581 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [1.9800000000000002] Optimization terminated successfully. Current function value: -4.188990 Iterations: 34 Function evaluations: 69 Tmp Lattice Constants: [ 2.56398] Tmp Energy: -4.18898964581 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.1600000000000001] Optimization terminated successfully. Current function value: -4.188990 Iterations: 42 Function evaluations: 92 Tmp Lattice Constants: [ 2.56398] Tmp Energy: -4.18898964581 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.5639800000004449, 3.3495694457078948] Creating new atoms: (3, 2, 3) Optimization terminated successfully. Current function value: -4.192672 Iterations: 81 Function evaluations: 165 Tmp Lattice Constants: [ 2.53961399 4.26258131] Tmp Energy: -4.19267246127 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.5639800000004449, 3.5589175360646381] Optimization terminated successfully. Current function value: -4.192672 Iterations: 99 Function evaluations: 201 Tmp Lattice Constants: [ 2.539614 4.26258131] Tmp Energy: -4.19267246127 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.5639800000004449, 3.7682656264213819] Optimization terminated successfully. Current function value: -4.192672 Iterations: 93 Function evaluations: 192 Tmp Lattice Constants: [ 2.539614 4.26258131] Tmp Energy: -4.19267246127 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.5639800000004449, 3.9776137167781247] Optimization terminated successfully. Current function value: -4.192672 Iterations: 80 Function evaluations: 164 Tmp Lattice Constants: [ 2.539614 4.26258131] Tmp Energy: -4.19267246127 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.5639800000004449, 4.1869618071348684] Optimization terminated successfully. Current function value: -4.192672 Iterations: 126 Function evaluations: 271 Tmp Lattice Constants: [ 2.539614 4.26258131] Tmp Energy: -4.19267246127 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.5639800000004449, 4.3963098974916122] Optimization terminated successfully. Current function value: -4.192672 Iterations: 123 Function evaluations: 265 Tmp Lattice Constants: [ 2.539614 4.26258131] Tmp Energy: -4.19267246127 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.5639800000004449, 4.6056579878483559] Optimization terminated successfully. Current function value: -4.192672 Iterations: 82 Function evaluations: 177 Tmp Lattice Constants: [ 2.53961395 4.26258133] Tmp Energy: -4.19267246127 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.5639800000004449, 4.8150060782050987] Optimization terminated successfully. Current function value: -4.192672 Iterations: 95 Function evaluations: 201 Tmp Lattice Constants: [ 2.539614 4.26258131] Tmp Energy: -4.19267246127 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.5639800000004449, 5.0243541685618416] Optimization terminated successfully. Current function value: -4.192672 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [ 2.53961399 4.26258131] Tmp Energy: -4.19267246127 -------- Lattice Constants: [ 2.539614 4.26258131] Energy: -4.19267246127 Lattice Constants: 2.53961399961 4.26258130802 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.5396139996118592 "source-unit" "angstrom" } "c" { "source-value" 4.2625813080201622 "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" 4.1926724612688888 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5396139996118592 "source-unit" "angstrom" } "c" { "source-value" 4.2625813080201622 "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" } } ] 1 Fe 1 Fe 1 Fe 1 Fe 1 Fe 1 Fe 1 Fe 1 Fe