Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 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: -8.745411 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.77681293] Tmp Energy: -8.745410903606812 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.745411 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.77681289] Tmp Energy: -8.745410903606823 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.745411 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.7768129] Tmp Energy: -8.745410903606835 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.745411 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.77681293] Tmp Energy: -8.745410903606817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.745411 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.7768129] Tmp Energy: -8.745410903606826 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.776812896132469, 3.627613176909085] Optimization terminated successfully. Current function value: -8.745411 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.77681291 4.53451644] Tmp Energy: -8.745410903606826 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.776812896132469, 3.8543390004659024] Optimization terminated successfully. Current function value: -8.745411 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.77681291 4.53451652] Tmp Energy: -8.745410903606825 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.776812896132469, 4.08106482402272] Optimization terminated successfully. Current function value: -8.745411 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.77681287 4.53451658] Tmp Energy: -8.74541090360682 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.776812896132469, 4.307790647579537] Optimization terminated successfully. Current function value: -8.745411 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.7768129 4.5345165] Tmp Energy: -8.745410903606826 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.776812896132469, 4.534516471136356] Optimization terminated successfully. Current function value: -8.745411 Iterations: 61 Function evaluations: 132 Tmp Lattice Constants: [2.7768129 4.53451647] Tmp Energy: -8.745410903606833 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.776812896132469, 4.761242294693174] Optimization terminated successfully. Current function value: -8.745411 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.77681289 4.53451652] Tmp Energy: -8.745410903606823 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.776812896132469, 4.9879681182499915] Optimization terminated successfully. Current function value: -8.745411 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.77681291 4.53451642] Tmp Energy: -8.745410903606823 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.776812896132469, 5.214693941806809] Optimization terminated successfully. Current function value: -8.745411 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.7768129 4.53451643] Tmp Energy: -8.745410903606823 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.776812896132469, 5.4414197653636265] Optimization terminated successfully. Current function value: -8.745411 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.77681292 4.53451647] Tmp Energy: -8.745410903606825 -------- Lattice Constants: [2.7768129 4.53451647] Energy: -8.745410903606833 Lattice Constants: 2.776812896132469 4.534516471136356 [ { "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" [ "W" "W" ] } "a" { "source-value" 2.776812896132469 "source-unit" "angstrom" } "c" { "source-value" 4.534516471136356 "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" 8.745410903606833 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.776812896132469 "source-unit" "angstrom" } "c" { "source-value" 4.534516471136356 "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" } } ]