Element = Lattice = Model = Element: Mo Lattice: hcp Model: Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_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: -22.192407 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.86587263] Tmp Energy: -22.1924072815503 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -22.192407 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.86587263] Tmp Energy: -22.192407281550302 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -22.192407 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.86587265] Tmp Energy: -22.192407281550302 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -22.192407 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.86587263] Tmp Energy: -22.192407281550295 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -22.192407 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.86587262] Tmp Energy: -22.192407281550313 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.865872615575789, 3.74396030718725] Optimization terminated successfully. Current function value: -22.192441 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.86864717 4.67211042] Tmp Energy: -22.192441456799795 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.865872615575789, 3.9779578263864526] Optimization terminated successfully. Current function value: -22.192441 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [2.86864715 4.67211044] Tmp Energy: -22.1924414567998 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.865872615575789, 4.211955345585656] Optimization terminated successfully. Current function value: -22.192441 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.86864715 4.67211045] Tmp Energy: -22.1924414567998 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.865872615575789, 4.445952864784859] Optimization terminated successfully. Current function value: -22.192441 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.86864716 4.67211042] Tmp Energy: -22.1924414567998 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.865872615575789, 4.679950383984062] Optimization terminated successfully. Current function value: -22.192441 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.86864713 4.67211048] Tmp Energy: -22.19244145679979 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.865872615575789, 4.913947903183265] Optimization terminated successfully. Current function value: -22.192441 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.86864714 4.67211046] Tmp Energy: -22.1924414567998 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.865872615575789, 5.1479454223824685] Optimization terminated successfully. Current function value: -22.192441 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.86864715 4.67211042] Tmp Energy: -22.192441456799795 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.865872615575789, 5.381942941581671] Optimization terminated successfully. Current function value: -22.192441 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.86864714 4.6721105 ] Tmp Energy: -22.192441456799795 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.865872615575789, 5.615940460780874] Optimization terminated successfully. Current function value: -22.192441 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [2.86864717 4.67211041] Tmp Energy: -22.1924414567998 -------- Lattice Constants: [2.86864715 4.67211044] Energy: -22.1924414567998 Lattice Constants: 2.868647154652388 4.67211043779257 [ { "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" [ "Mo" "Mo" ] } "a" { "source-value" 2.868647154652388 "source-unit" "angstrom" } "c" { "source-value" 4.67211043779257 "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" 22.1924414567998 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.868647154652388 "source-unit" "angstrom" } "c" { "source-value" 4.67211043779257 "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" } } ]