Imported bulk from ase.lattice Element = Lattice = Model = Element: Pt 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) Creating new atoms: (4, 2, 3) Optimization terminated successfully. Current function value: -5.620079 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.78744371] Tmp Energy: -5.62007899671 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [2.0249999999999999] Optimization terminated successfully. Current function value: -5.620079 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.78744371] Tmp Energy: -5.62007899671 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [2.25] Optimization terminated successfully. Current function value: -5.620079 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [ 2.7874437] Tmp Energy: -5.62007899671 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [2.4750000000000001] Optimization terminated successfully. Current function value: -5.620079 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.78744371] Tmp Energy: -5.62007899671 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.6999999999999997] Optimization terminated successfully. Current function value: -5.620079 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [ 2.78744369] Tmp Energy: -5.62007899671 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.7874436968937522, 3.6415011968676634] Creating new atoms: (3, 2, 3) Creating new atoms: (4, 3, 2) Optimization terminated successfully. Current function value: -5.641535 Iterations: 82 Function evaluations: 164 Tmp Lattice Constants: [ 2.72388826 4.73683794] Tmp Energy: -5.64153503796 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.7874436968937522, 3.869095021671892] Optimization terminated successfully. Current function value: -5.641535 Iterations: 71 Function evaluations: 161 Tmp Lattice Constants: [ 2.72388838 4.73683761] Tmp Energy: -5.64153503796 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.7874436968937522, 4.0966888464761206] Optimization terminated successfully. Current function value: -5.641535 Iterations: 64 Function evaluations: 155 Tmp Lattice Constants: [ 2.72389264 4.73681976] Tmp Energy: -5.64153503788 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.7874436968937522, 4.3242826712803497] Optimization terminated successfully. Current function value: -5.641535 Iterations: 57 Function evaluations: 140 Tmp Lattice Constants: [ 2.72388868 4.73683791] Tmp Energy: -5.64153503796 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.7874436968937522, 4.5518764960845788] Optimization terminated successfully. Current function value: -5.641535 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [ 2.72388825 4.73683802] Tmp Energy: -5.64153503796 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.7874436968937522, 4.7794703208888079] Optimization terminated successfully. Current function value: -5.641535 Iterations: 75 Function evaluations: 172 Tmp Lattice Constants: [ 2.72388839 4.73683753] Tmp Energy: -5.64153503796 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.7874436968937522, 5.0070641456930369] Optimization terminated successfully. Current function value: -5.641535 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [ 2.72388825 4.73683802] Tmp Energy: -5.64153503795 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.7874436968937522, 5.2346579704972651] Optimization terminated successfully. Current function value: -5.641535 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [ 2.72388827 4.73683795] Tmp Energy: -5.64153503795 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.7874436968937522, 5.4622517953014942] Optimization terminated successfully. Current function value: -5.641535 Iterations: 80 Function evaluations: 174 Tmp Lattice Constants: [ 2.72388826 4.73683795] Tmp Energy: -5.64153503795 -------- Lattice Constants: [ 2.72388826 4.73683794] Energy: -5.64153503796 Lattice Constants: 2.72388825926 4.73683793726 [ { "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" [ "Pt" "Pt" ] } "a" { "source-value" 2.7238882592625702 "source-unit" "angstrom" } "c" { "source-value" 4.7368379372628127 "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" 5.6415350379562348 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pt" "Pt" ] } "a" { "source-value" 2.7238882592625702 "source-unit" "angstrom" } "c" { "source-value" 4.7368379372628127 "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 Pt 1 Pt 1 Pt 1 Pt 1 Pt 1 Pt 1 Pt 1 Pt 1 Pt