Element = Lattice = Model = Element: Md Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -3.905479 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.3650914] Tmp Energy: -3.90547898642484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.905479 Iterations: 37 Function evaluations: 83 Tmp Lattice Constants: [3.36509139] Tmp Energy: -3.905478986424837 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.905479 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.36509141] Tmp Energy: -3.9054789864248427 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.905479 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.36509137] Tmp Energy: -3.9054789864248423 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.905479 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.36509141] Tmp Energy: -3.905478986424854 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.365091405669228, 4.396137003581121] Optimization terminated successfully. Current function value: -3.905479 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.36506897 5.49524449] Tmp Energy: -3.9054789931526495 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.365091405669228, 4.6708955663049405] Optimization terminated successfully. Current function value: -3.905479 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [3.36506902 5.49524433] Tmp Energy: -3.9054789931526837 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.365091405669228, 4.945654129028761] Optimization terminated successfully. Current function value: -3.905479 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.36506899 5.4952443 ] Tmp Energy: -3.9054789931526748 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.365091405669228, 5.22041269175258] Optimization terminated successfully. Current function value: -3.905479 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.365069 5.49524441] Tmp Energy: -3.905478993152681 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.365091405669228, 5.495171254476401] Optimization terminated successfully. Current function value: -3.905479 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [3.36506902 5.49524426] Tmp Energy: -3.9054789931526823 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.365091405669228, 5.769929817200222] Optimization terminated successfully. Current function value: -3.905479 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [3.36506905 5.49524429] Tmp Energy: -3.9054789931526956 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.365091405669228, 6.044688379924041] Optimization terminated successfully. Current function value: -3.905479 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [3.36506904 5.49524437] Tmp Energy: -3.9054789931526783 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.365091405669228, 6.31944694264786] Optimization terminated successfully. Current function value: -3.905479 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.36506904 5.49524425] Tmp Energy: -3.9054789931526805 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.365091405669228, 6.594205505371681] Optimization terminated successfully. Current function value: -3.905479 Iterations: 69 Function evaluations: 155 Tmp Lattice Constants: [3.36506908 5.4952443 ] Tmp Energy: -3.9054789931526694 -------- Lattice Constants: [3.36506905 5.49524429] Energy: -3.9054789931526956 Lattice Constants: 3.3650690485050383 5.49524429485003 [ { "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" [ "Md" "Md" ] } "a" { "source-value" 3.3650690485050383 "source-unit" "angstrom" } "c" { "source-value" 5.49524429485003 "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" 3.9054789931526956 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Md" "Md" ] } "a" { "source-value" 3.3650690485050383 "source-unit" "angstrom" } "c" { "source-value" 5.49524429485003 "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" } } ]