Element = Lattice = Model = Element: V Lattice: hcp Model: Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_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: -5.065864 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.68224173] Tmp Energy: -5.065864433863165 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.065864 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.68224166] Tmp Energy: -5.0658644338632 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.065864 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.68224166] Tmp Energy: -5.065864433863222 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.065864 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.68224168] Tmp Energy: -5.065864433863239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.065864 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.68224165] Tmp Energy: -5.0658644338631955 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.68224167637527, 3.504065852771616] Optimization terminated successfully. Current function value: -5.066182 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.6935133 4.34368408] Tmp Energy: -5.066182092343956 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.68224167637527, 3.723069968569842] Optimization terminated successfully. Current function value: -5.066182 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.69351331 4.34368403] Tmp Energy: -5.066182092343956 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.68224167637527, 3.9420740843680684] Optimization terminated successfully. Current function value: -5.066182 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [2.69351333 4.34368404] Tmp Energy: -5.066182092343957 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.68224167637527, 4.161078200166294] Optimization terminated successfully. Current function value: -5.066182 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.69351331 4.34368404] Tmp Energy: -5.066182092343957 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.68224167637527, 4.38008231596452] Optimization terminated successfully. Current function value: -5.066182 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.69351331 4.34368405] Tmp Energy: -5.066182092343955 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.68224167637527, 4.599086431762746] Optimization terminated successfully. Current function value: -5.066182 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.69351332 4.34368403] Tmp Energy: -5.066182092343956 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.68224167637527, 4.818090547560972] Optimization terminated successfully. Current function value: -5.066182 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.69351332 4.34368406] Tmp Energy: -5.066182092343956 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.68224167637527, 5.0370946633591975] Optimization terminated successfully. Current function value: -5.066182 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.69351332 4.34368404] Tmp Energy: -5.066182092343956 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.68224167637527, 5.256098779157424] Optimization terminated successfully. Current function value: -5.066182 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.69351331 4.34368405] Tmp Energy: -5.066182092343955 -------- Lattice Constants: [2.69351333 4.34368404] Energy: -5.066182092343957 Lattice Constants: 2.6935133275509884 4.343684039782591 [ { "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" [ "V" "V" ] } "a" { "source-value" 2.6935133275509884 "source-unit" "angstrom" } "c" { "source-value" 4.343684039782591 "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" 5.066182092343957 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "V" "V" ] } "a" { "source-value" 2.6935133275509884 "source-unit" "angstrom" } "c" { "source-value" 4.343684039782591 "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" } } ]