Element = Lattice = Model = Element: W Lattice: hcp Model: Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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: 73 Tmp Lattice Constants: [2.77681289] Tmp Energy: -8.74541090360682 -------- 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: 74 Tmp Lattice Constants: [2.7768129] Tmp Energy: -8.74541090360682 -------- 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: 69 Tmp Lattice Constants: [2.7768129] Tmp Energy: -8.74541090360682 -------- 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: 71 Tmp Lattice Constants: [2.7768129] Tmp Energy: -8.745410903606821 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.745411 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.77681289] Tmp Energy: -8.745410903606817 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7768128965049983, 3.6276131773957547] Optimization terminated successfully. Current function value: -8.745411 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.77681291 4.53451648] Tmp Energy: -8.745410903606823 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7768128965049983, 3.854339000982989] Optimization terminated successfully. Current function value: -8.745411 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.7768129 4.53451646] Tmp Energy: -8.745410903606823 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7768128965049983, 4.081064824570224] Optimization terminated successfully. Current function value: -8.745411 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.7768129 4.53451647] Tmp Energy: -8.745410903606821 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7768128965049983, 4.307790648157458] Optimization terminated successfully. Current function value: -8.745411 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.77681288 4.5345165 ] Tmp Energy: -8.74541090360682 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7768128965049983, 4.534516471744693] Optimization terminated successfully. Current function value: -8.745411 Iterations: 62 Function evaluations: 139 Tmp Lattice Constants: [2.7768129 4.53451649] Tmp Energy: -8.74541090360682 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7768128965049983, 4.761242295331928] Optimization terminated successfully. Current function value: -8.745411 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.77681291 4.53451645] Tmp Energy: -8.745410903606821 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7768128965049983, 4.987968118919163] Optimization terminated successfully. Current function value: -8.745411 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.7768129 4.53451647] Tmp Energy: -8.74541090360682 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7768128965049983, 5.214693942506397] Optimization terminated successfully. Current function value: -8.745411 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.77681291 4.53451647] Tmp Energy: -8.74541090360682 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7768128965049983, 5.441419766093632] Optimization terminated successfully. Current function value: -8.745411 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.7768129 4.53451649] Tmp Energy: -8.74541090360682 -------- Lattice Constants: [2.77681291 4.53451648] Energy: -8.745410903606823 Lattice Constants: 2.776812905556894 4.534516476187141 [ { "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" 2.776812905556894 "source-unit" "angstrom" } "c" { "source-value" 4.534516476187141 "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" 8.745410903606823 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.776812905556894 "source-unit" "angstrom" } "c" { "source-value" 4.534516476187141 "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" } } ]