Element = Lattice = Model = Element: Nb Lattice: hcp Model: Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_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: -5.818463 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.09221812] Tmp Energy: -5.818463374308384 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.313095 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.89959597] Tmp Energy: -7.313095328684647 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.783331 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.61329237] Tmp Energy: -6.783330566520421 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.313095 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.89959597] Tmp Energy: -7.31309532868464 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.313095 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.89959597] Tmp Energy: -7.313095328684643 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8995959702879195, 3.7880163132990377] Optimization terminated successfully. Current function value: -6.831690 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.67017462 3.88437763] Tmp Energy: -6.831689771450256 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8995959702879195, 4.024767332880227] Optimization terminated successfully. Current function value: -7.313107 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.90120742 4.73015022] Tmp Energy: -7.313106976425007 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8995959702879195, 4.261518352461417] Optimization terminated successfully. Current function value: -7.313107 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.90120742 4.73015024] Tmp Energy: -7.3131069764250025 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8995959702879195, 4.498269372042607] Optimization terminated successfully. Current function value: -7.313107 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.90120741 4.73015016] Tmp Energy: -7.313106976424997 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8995959702879195, 4.735020391623797] Optimization terminated successfully. Current function value: -7.313107 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.90120742 4.73015024] Tmp Energy: -7.313106976424999 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8995959702879195, 4.971771411204987] Optimization terminated successfully. Current function value: -7.313107 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.90120744 4.73015014] Tmp Energy: -7.313106976424998 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8995959702879195, 5.208522430786177] Optimization terminated successfully. Current function value: -7.313107 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.90120746 4.73015014] Tmp Energy: -7.313106976425002 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8995959702879195, 5.445273450367366] Optimization terminated successfully. Current function value: -7.313107 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.90120746 4.73015007] Tmp Energy: -7.313106976424995 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8995959702879195, 5.682024469948556] Optimization terminated successfully. Current function value: -7.313107 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.90120743 4.73015018] Tmp Energy: -7.313106976424999 -------- Lattice Constants: [2.90120742 4.73015022] Energy: -7.313106976425007 Lattice Constants: 2.9012074174567117 4.7301502228202015 [ { "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" [ "Nb" "Nb" ] } "a" { "source-value" 2.9012074174567117 "source-unit" "angstrom" } "c" { "source-value" 4.7301502228202015 "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" 7.313106976425007 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Nb" "Nb" ] } "a" { "source-value" 2.9012074174567117 "source-unit" "angstrom" } "c" { "source-value" 4.7301502228202015 "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" } } ]