Imported bulk from ase.lattice Element = Lattice = Model = Element: Al Lattice: hcp Model: MEAM_2NN_Fe_to_Ga__MO_145522277939_001 Model Cutoff: 4.5 NBC Name: MI_OPBC_F Relaxation With c/a Ratio Fixed Simplex Searching start from: cutoff * 0.4 Simplex Searching Start From: [1.8] Creating new atoms: (6, 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: -3.288415 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 2.87742635] Tmp Energy: -3.28841459338 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [2.0249999999999999] Creating new atoms: (4, 2, 3) Optimization terminated successfully. Current function value: -3.288415 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.87742635] Tmp Energy: -3.28841459338 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [2.25] Optimization terminated successfully. Current function value: -3.288415 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.87742635] Tmp Energy: -3.28841459338 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [2.4750000000000001] Optimization terminated successfully. Current function value: -3.288415 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.87742635] Tmp Energy: -3.28841459338 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.6999999999999997] Optimization terminated successfully. Current function value: -3.288415 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [ 2.87742635] Tmp Energy: -3.28841459338 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.877426348784939, 3.7590540410468054] Creating new atoms: (3, 2, 3) Creating new atoms: (4, 3, 2) Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [ 2.8101603 4.91577785] Tmp Energy: -3.303309835 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.877426348784939, 3.9939949186122305] Optimization terminated successfully. Current function value: -3.303310 Iterations: 77 Function evaluations: 157 Tmp Lattice Constants: [ 2.81017144 4.91568862] Tmp Energy: -3.3033095761 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.877426348784939, 4.2289357961776561] Optimization terminated successfully. Current function value: -3.303310 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [ 2.81017143 4.91568862] Tmp Energy: -3.3033095761 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.877426348784939, 4.4638766737430808] Optimization terminated successfully. Current function value: -3.303310 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [ 2.81017143 4.91568861] Tmp Energy: -3.3033095761 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.877426348784939, 4.6988175513085064] Optimization terminated successfully. Current function value: -3.303310 Iterations: 70 Function evaluations: 141 Tmp Lattice Constants: [ 2.81017144 4.91568862] Tmp Energy: -3.3033095761 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.877426348784939, 4.933758428873932] Optimization terminated successfully. Current function value: -3.303310 Iterations: 73 Function evaluations: 148 Tmp Lattice Constants: [ 2.81017144 4.91568862] Tmp Energy: -3.3033095761 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.877426348784939, 5.1686993064393576] Optimization terminated successfully. Current function value: -3.303310 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [ 2.81017143 4.91568862] Tmp Energy: -3.3033095761 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.877426348784939, 5.4036401840047823] Optimization terminated successfully. Current function value: -3.303310 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [ 2.81017143 4.91568862] Tmp Energy: -3.3033095761 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.877426348784939, 5.6385810615702079] Optimization terminated successfully. Current function value: -3.303310 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [ 2.81017144 4.91568861] Tmp Energy: -3.3033095761 -------- Lattice Constants: [ 2.8101603 4.91577785] Energy: -3.303309835 Lattice Constants: 2.81016029795 4.91577785137 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.8101602979458971 "source-unit" "angstrom" } "c" { "source-value" 4.9157778513681585 "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" 3.3033098350042631 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8101602979458971 "source-unit" "angstrom" } "c" { "source-value" 4.9157778513681585 "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 Al 1 Al 1 Al 1 Al 1 Al 1 Al 1 Al 1 Al 1 Al