Element = Lattice = Model = Element: Zn Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 8.69516999930146 Angstroms Computed isolated atomic energy of 0.0 eV for species Zn ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.3730667479336294, total energy = -6.380073213613128 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.37306677531451, total energy = -6.380073213613138 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.373066771775484, total energy = -6.380073213613131 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.3730667687952556, total energy = -6.380073213613128 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.373066767910497, total energy = -6.380073213613128 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.373066762182863, total energy = -6.380073213613127 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.373066770657897, total energy = -6.380073213613124 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.373066767177079, total energy = -6.380073213613144 Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.373066771775486, total energy = -6.380073213613131 Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.3730667889583863, total energy = -6.38007321361312 Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.373066757712514, total energy = -6.380073213613103 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.373066771775484, total energy = -6.380073213613134 Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.373066771775484, total energy = -6.380073213613133 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.373066764138639, total energy = -6.380073213613149 Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.373066768795251, total energy = -6.3800732136131515 Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.3730667639814778, total energy = -6.380073213613132 Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.3730667679104935, total energy = -6.380073213613123 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.373066763393581, total energy = -6.380073213613114 Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.3730667621828605, total energy = -6.380073213613121 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3730667853727927, total energy = -6.380073213613109 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.373066769354045, total energy = -6.380073213613125 Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.373066772794115, total energy = -6.38007321361314 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.373066767177079, total energy = -6.380073213613148 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.373066757386547, total energy = -6.380073213613112 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.373066771775483, total energy = -6.380073213613142 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.373066764697435, total energy = -6.380073213613101 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.3730667889583827, total energy = -6.38007321361312 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.3730667827185243, total energy = -6.380073213613128 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.3730667753145056, total energy = -6.380073213613132 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.373066754452882, total energy = -6.380073213613142 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.373066775314512, total energy = -6.38007321361313 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.3730667440220676, total energy = -6.380073213613099 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.373066771775484, total energy = -6.380073213613135 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.3730667590949395, total energy = -6.380073213613114 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.3730667641386374, total energy = -6.380073213613148 Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.373066765011756, total energy = -6.380073213613131 Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.3730667687952476, total energy = -6.380073213613149 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.373066786210984, total energy = -6.380073213613121 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.3730667639814724, total energy = -6.38007321361312 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.3730667645111656, total energy = -6.380073213613114 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.3730667591094883, total energy = -6.380073213613124 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.3730667810887054, total energy = -6.380073213613109 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.373066768050194, total energy = -6.380073213613116 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.373066788166759, total energy = -6.380073213613089 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.3730667555238982, total energy = -6.380073213613114 Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.373066777491467, total energy = -6.3800732136131195 Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 40 Function evaluations: 82 Results for this minimization: a = 2.373066785372789, total energy = -6.3800732136131115 Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.373066786210984, total energy = -6.38007321361312 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.380073 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.3730667693540433, total energy = -6.3800732136131275 Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.7125000000000128 Angstroms and c = -1.1635076278220304 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.7250000000000156 Angstroms and c = -1.1839200423452283 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.7375000000000078 Angstroms and c = -1.2043324568684086 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.75 Angstroms and c = -1.224744871391589 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.7624999999999922 Angstroms and c = -1.2451572859147695 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.7750000000000234 Angstroms and c = -1.2655697004380135 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.7875000000000156 Angstroms and c = -1.285982114961194 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.8000000000000078 Angstroms and c = -1.3063945294843744 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.8125 Angstroms and c = -1.3268069440075547 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.8249999999999922 Angstroms and c = -1.3472193585307353 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.8375000000000234 Angstroms and c = -1.3676317730539793 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.8500000000000156 Angstroms and c = -1.3880441875771599 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.8625000000000078 Angstroms and c = -1.4084566021003402 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.875 Angstroms and c = -1.4288690166235205 Angstroms; the model cutoff was estimated to be 8.69516999930146 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.37306677] Angstroms and c = 3.100161444855247 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -6.380073 Iterations: 75 Function evaluations: 158 Results for this minimization: a = 2.3730509519996312, c = 3.8752533418846626, total energy = -6.380073224603849 Attempting to perform relaxation using initial lattice constant guess of a = [2.37306677] Angstroms and c = 3.2939215351586997 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -6.380073 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.373050998373442, c = 3.8752533111520475, total energy = -6.380073224603853 Attempting to perform relaxation using initial lattice constant guess of a = [2.37306677] Angstroms and c = 3.4876816254621525 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -6.380073 Iterations: 66 Function evaluations: 147 Results for this minimization: a = 2.373050970570641, c = 3.875253327836229, total energy = -6.380073224603852 Attempting to perform relaxation using initial lattice constant guess of a = [2.37306677] Angstroms and c = 3.6814417157656054 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -6.380073 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.373050965324858, c = 3.875253402839668, total energy = -6.380073224603866 Attempting to perform relaxation using initial lattice constant guess of a = [2.37306677] Angstroms and c = 3.8752018060690583 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -6.380073 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 2.3730509845304883, c = 3.875253322959656, total energy = -6.380073224603871 Attempting to perform relaxation using initial lattice constant guess of a = [2.37306677] Angstroms and c = 4.068961896372511 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -6.380073 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.373050989264885, c = 3.8752533539275125, total energy = -6.3800732246038505 Attempting to perform relaxation using initial lattice constant guess of a = [2.37306677] Angstroms and c = 4.262721986675964 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -6.380073 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.373050992174046, c = 3.8752533488043466, total energy = -6.380073224603865 Attempting to perform relaxation using initial lattice constant guess of a = [2.37306677] Angstroms and c = 4.456482076979417 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -6.380073 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.3730509988474884, c = 3.875253283234813, total energy = -6.380073224603844 Attempting to perform relaxation using initial lattice constant guess of a = [2.37306677] Angstroms and c = 4.65024216728287 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -6.380073 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.3730509957361425, c = 3.875253341329916, total energy = -6.380073224603847 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.3730509845304883 Angstroms, c = 3.875253322959656 Angstroms, c/a = 1.633026 Total energy: -6.380073224603871 eV Cohesive energy: -1.5950183061509677 eV/atom ============================================================================== ==============================================================================