Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 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: -8.847638 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.82097364] Tmp Energy: -8.847638198448424 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.847638 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.82097365] Tmp Energy: -8.847638198448424 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.847638 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.82097364] Tmp Energy: -8.847638198448415 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.847638 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.82097366] Tmp Energy: -8.847638198448411 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.847638 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.82097363] Tmp Energy: -8.84763819844841 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8209736436605475, 3.6853045358977066] Optimization terminated successfully. Current function value: -8.847638 Iterations: 81 Function evaluations: 160 Tmp Lattice Constants: [2.82097365 4.60663068] Tmp Energy: -8.847638198448427 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8209736436605475, 3.915636069391313] Optimization terminated successfully. Current function value: -8.847638 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.82097364 4.60663071] Tmp Energy: -8.84763819844842 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8209736436605475, 4.1459676028849195] Optimization terminated successfully. Current function value: -8.847638 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.82097363 4.60663067] Tmp Energy: -8.847638198448427 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8209736436605475, 4.376299136378526] Optimization terminated successfully. Current function value: -8.847638 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.82097365 4.6066307 ] Tmp Energy: -8.847638198448426 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8209736436605475, 4.606630669872133] Optimization terminated successfully. Current function value: -8.847638 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.82097365 4.60663071] Tmp Energy: -8.847638198448426 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8209736436605475, 4.83696220336574] Optimization terminated successfully. Current function value: -8.847638 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.82097367 4.60663059] Tmp Energy: -8.847638198448411 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8209736436605475, 5.067293736859346] Optimization terminated successfully. Current function value: -8.847638 Iterations: 83 Function evaluations: 168 Tmp Lattice Constants: [2.82097365 4.60663068] Tmp Energy: -8.847638198448424 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8209736436605475, 5.2976252703529525] Optimization terminated successfully. Current function value: -8.847638 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.82097364 4.60663068] Tmp Energy: -8.847638198448427 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8209736436605475, 5.52795680384656] Optimization terminated successfully. Current function value: -8.847638 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.82097364 4.60663066] Tmp Energy: -8.84763819844843 -------- Lattice Constants: [2.82097364 4.60663066] Energy: -8.84763819844843 Lattice Constants: 2.820973644617378 4.606630656533072 [ { "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" 2.820973644617378 "source-unit" "angstrom" } "c" { "source-value" 4.606630656533072 "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" 8.84763819844843 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.820973644617378 "source-unit" "angstrom" } "c" { "source-value" 4.606630656533072 "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" } } ] Potential info: W potential Atomic number: 74