Imported bulk from ase.lattice Element = Lattice = Model = Element: H Lattice: hcp Model: MEAM_2NN_Fe_to_Ga__MO_145522277939_001 Model Cutoff: 4.0 NBC Name: MI_OPBC_F Relaxation With c/a Ratio Fixed Simplex Searching start from: cutoff * 0.4 Simplex Searching Start From: [1.6000000000000001] 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: (4, 2, 3) Optimization terminated successfully. Current function value: -0.054461 Iterations: 36 Function evaluations: 73 Tmp Lattice Constants: [ 2.28215] Tmp Energy: -0.0544612815762 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [1.8] Optimization terminated successfully. Current function value: -0.054461 Iterations: 39 Function evaluations: 78 Tmp Lattice Constants: [ 2.28214027] Tmp Energy: -0.0544612815811 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [2.0] Optimization terminated successfully. Current function value: -0.054461 Iterations: 40 Function evaluations: 80 Tmp Lattice Constants: [ 2.28214027] Tmp Energy: -0.0544612815811 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [2.2000000000000002] Optimization terminated successfully. Current function value: -0.054461 Iterations: 32 Function evaluations: 64 Tmp Lattice Constants: [ 2.28215] Tmp Energy: -0.0544612815762 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.3999999999999999] Optimization terminated successfully. Current function value: -0.054461 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [ 2.28214027] Tmp Energy: -0.0544612815811 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.282140271812676, 2.9813755666120341] Creating new atoms: (4, 2, 4) Creating new atoms: (3, 2, 4) Creating new atoms: (3, 2, 6) Creating new atoms: (3, 2, 5) Optimization terminated successfully. Current function value: -0.324284 Iterations: 85 Function evaluations: 203 Tmp Lattice Constants: [ 2.80840784 1.71641315] Tmp Energy: -0.324283902376 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.282140271812676, 3.1677115395252859] Creating new atoms: (4, 2, 5) Creating new atoms: (3, 2, 7) Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [ 2.80291236 1.71331595] Tmp Energy: -0.324475979153 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.282140271812676, 3.3540475124385383] Optimization terminated successfully. Current function value: -0.323845 Iterations: 86 Function evaluations: 183 Tmp Lattice Constants: [ 2.80407411 1.71398043] Tmp Energy: -0.323844628124 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.282140271812676, 3.5403834853517901] Creating new atoms: (3, 2, 3) Creating new atoms: (2, 2, 8) Creating new atoms: (2, 2, 24) Creating new atoms: (2, 2, 12) Creating new atoms: (2, 2, 9) Creating new atoms: (2, 2, 11) Creating new atoms: (2, 2, 7) Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [ 4.06216511 1.09910929] Tmp Energy: -0.75795245217 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.282140271812676, 3.7267194582650425] Creating new atoms: (4, 3, 2) Creating new atoms: (5, 3, 2) Creating new atoms: (5, 3, 1) Optimization terminated successfully. Current function value: -0.123887 Iterations: 105 Function evaluations: 234 Tmp Lattice Constants: [ 1.89035 8.9349879] Tmp Energy: -0.123886787846 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.282140271812676, 3.9130554311782948] Optimization terminated successfully. Current function value: -0.123887 Iterations: 125 Function evaluations: 257 Tmp Lattice Constants: [ 1.89035 8.23399865] Tmp Energy: -0.123886787846 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.282140271812676, 4.0993914040915467] Optimization terminated successfully. Current function value: -0.123887 Iterations: 110 Function evaluations: 239 Tmp Lattice Constants: [ 1.89035 9.36294478] Tmp Energy: -0.123886787846 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.282140271812676, 4.2857273770047986] Optimization terminated successfully. Current function value: -0.123887 Iterations: 121 Function evaluations: 260 Tmp Lattice Constants: [ 1.89035 8.30415802] Tmp Energy: -0.123886787846 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.282140271812676, 4.4720633499180504] Optimization terminated successfully. Current function value: -0.123887 Iterations: 104 Function evaluations: 228 Tmp Lattice Constants: [ 1.89035 8.17015445] Tmp Energy: -0.123886787846 -------- Lattice Constants: [ 2.80291236 1.71331595] Energy: -0.324475979153 Lattice Constants: 2.80291235823 1.71331595333 [ { "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" 2.8029123582282995 "source-unit" "angstrom" } "c" { "source-value" 1.7133159533336655 "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" 0.32447597915258314 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 2.8029123582282995 "source-unit" "angstrom" } "c" { "source-value" 1.7133159533336655 "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 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H 1 H