Element = Lattice = Model = Element: W Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_W__MO_390128289865_001 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: -8.563184 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.82513393] Tmp Energy: -8.56318403374 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.563184 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.82513392] Tmp Energy: -8.56318403374 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.563184 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.82513394] Tmp Energy: -8.56318403374 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.563184 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [ 2.82513391] Tmp Energy: -8.56318403374 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.563184 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [ 2.82513395] Tmp Energy: -8.56318403374 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8251339185982935, 3.6907394963175286] Optimization terminated successfully. Current function value: -8.591477 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 2.7905867 4.7210625] Tmp Energy: -8.59147656737 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8251339185982935, 3.921410714837374] Optimization terminated successfully. Current function value: -8.591477 Iterations: 79 Function evaluations: 159 Tmp Lattice Constants: [ 2.7905867 4.72106252] Tmp Energy: -8.59147656737 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8251339185982935, 4.1520819333572199] Optimization terminated successfully. Current function value: -8.591477 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [ 2.79058669 4.72106253] Tmp Energy: -8.59147656737 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8251339185982935, 4.3827531518770648] Optimization terminated successfully. Current function value: -8.591477 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [ 2.79058671 4.7210625 ] Tmp Energy: -8.59147656737 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8251339185982935, 4.6134243703969107] Optimization terminated successfully. Current function value: -8.591477 Iterations: 59 Function evaluations: 135 Tmp Lattice Constants: [ 2.7905867 4.72106249] Tmp Energy: -8.59147656737 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8251339185982935, 4.8440955889167565] Optimization terminated successfully. Current function value: -8.591477 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [ 2.7905867 4.72106251] Tmp Energy: -8.59147656737 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8251339185982935, 5.0747668074366024] Optimization terminated successfully. Current function value: -8.591477 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [ 2.79058671 4.72106256] Tmp Energy: -8.59147656737 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8251339185982935, 5.3054380259564464] Optimization terminated successfully. Current function value: -8.591477 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [ 2.7905867 4.72106251] Tmp Energy: -8.59147656737 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8251339185982935, 5.5361092444762923] Optimization terminated successfully. Current function value: -8.591477 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [ 2.79058672 4.72106256] Tmp Energy: -8.59147656737 -------- Lattice Constants: [ 2.79058669 4.72106253] Energy: -8.59147656737 Lattice Constants: 2.79058669085 4.72106252952 [ { "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" 2.7905866908508656 "source-unit" "angstrom" } "c" { "source-value" 4.7210625295187274 "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" 8.5914765673661613 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.7905866908508656 "source-unit" "angstrom" } "c" { "source-value" 4.7210625295187274 "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" } } ]