Element = Lattice = Model = Element: Se Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 8.552630003355477 Angstroms Computed isolated atomic energy of 0.0 eV for species Se ============================================================================== ============================================================================== 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: -112.807552 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.3341704607009923, total energy = -112.8075522939864 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: -112.807552 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.334170489106327, total energy = -112.80755229398662 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: -112.807552 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.334170472691767, total energy = -112.80755229398657 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: -112.807552 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.3341704710852405, total energy = -112.80755229398673 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: -112.807552 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.334170477092268, total energy = -112.80755229398737 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: -112.807552 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.3341704758466233, total energy = -112.80755229398657 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: -112.807552 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.334170496463776, total energy = -112.80755229398639 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: -112.807552 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.3341704782797024, total energy = -112.80755229398713 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: -112.807552 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.334170472715052, total energy = -112.80755229398663 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: -112.807552 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.3341704921913338, total energy = -112.80755229398663 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: -112.807552 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.3341704882681373, total energy = -112.80755229398666 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: -112.807552 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.334170472761616, total energy = -112.80755229398652 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: -112.807552 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.3341704718768597, total energy = -112.80755229398643 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: -112.807552 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.3341704850550746, total energy = -112.80755229398683 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: -112.807552 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.3341704746708274, total energy = -112.80755229398709 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: -112.807552 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.3341704565216777, total energy = -112.80755229398636 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: -112.807552 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.3341704770922647, total energy = -112.80755229398723 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: -112.807552 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.334170469257515, total energy = -112.80755229398653 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: -112.807552 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.3341704758466215, total energy = -112.80755229398652 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: -112.807552 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.334170461524627, total energy = -112.8075522939869 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: -112.807552 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.3341704964637753, total energy = -112.8075522939864 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: -112.807552 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3341704756021473, total energy = -112.80755229398675 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: -112.807552 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.3341704782797024, total energy = -112.80755229398713 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: -112.807552 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.334170489467211, total energy = -112.80755229398689 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: -112.807552 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.334170472621917, total energy = -112.80755229398653 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: -112.807552 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.334170474158602, total energy = -112.8075522939869 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: -112.807552 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.33417049219133, total energy = -112.80755229398659 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: -112.807552 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.3341704751946963, total energy = -112.80755229398665 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: -112.807552 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.3341704891063224, total energy = -112.80755229398675 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: -112.807552 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.334170469734816, total energy = -112.8075522939869 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: -112.807552 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.3341704718768614, total energy = -112.80755229398656 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: -112.807552 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.334170477511357, total energy = -112.80755229398676 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: -112.807552 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.334170472691767, total energy = -112.80755229398649 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: -112.807552 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.3341704670572603, total energy = -112.80755229398665 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: -112.807552 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.3341704596299664, total energy = -112.80755229398619 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: -112.807552 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.3341704964637775, total energy = -112.80755229398638 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: -112.807552 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.334170474670824, total energy = -112.80755229398724 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: -112.807552 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 2.3341704346239567, total energy = -112.80755229398562 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: -112.807552 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.3341704610735112, total energy = -112.80755229398626 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: -112.807552 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.3341704633086895, total energy = -112.80755229398633 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: -112.807552 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.3341704770922576, total energy = -112.80755229398721 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: -112.807552 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.3341704697348127, total energy = -112.80755229398689 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: -112.807552 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.334170474205166, total energy = -112.80755229398702 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: -112.807552 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.3341704794758673, total energy = -112.80755229398667 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: -112.807552 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.334170474484556, total energy = -112.80755229398638 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: -112.807552 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.334170456929123, total energy = -112.80755229398622 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: -112.807552 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.3341704615246233, total energy = -112.80755229398682 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: -112.807552 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.3341704746708274, total energy = -112.80755229398709 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 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 = 7.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.7000000000000028 Angstroms and c = -1.143095213298821 Angstroms; the model cutoff was estimated to be 8.552630003355477 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 = 7.125 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 8.552630003355477 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 = [2.33417048] Angstroms and c = 3.049347542157242 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -112.807552 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.3341549580977894, c = 3.811735102139075, total energy = -112.80755248831663 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417048] Angstroms and c = 3.2399317635420695 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -112.807552 Iterations: 77 Function evaluations: 160 Results for this minimization: a = 2.334154952224536, c = 3.8117351116878906, total energy = -112.80755248831682 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417048] Angstroms and c = 3.430515984926897 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -112.807552 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.3341549629146083, c = 3.8117351109293645, total energy = -112.80755248831653 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417048] Angstroms and c = 3.621100206311725 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -112.807552 Iterations: 67 Function evaluations: 142 Results for this minimization: a = 2.334154949023305, c = 3.811735116363412, total energy = -112.80755248831657 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417048] Angstroms and c = 3.8116844276965525 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -112.807552 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.3341549650721523, c = 3.8117350923858675, total energy = -112.80755248831649 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417048] Angstroms and c = 4.00226864908138 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -112.807552 Iterations: 72 Function evaluations: 148 Results for this minimization: a = 2.3341549671414374, c = 3.811735076642137, total energy = -112.80755248831626 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417048] Angstroms and c = 4.192852870466208 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -112.807552 Iterations: 69 Function evaluations: 144 Results for this minimization: a = 2.3341549546842923, c = 3.8117350874970612, total energy = -112.80755248831635 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417048] Angstroms and c = 4.383437091851036 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -112.807552 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.3341549564080672, c = 3.811735125914355, total energy = -112.8075524883163 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417048] Angstroms and c = 4.574021313235863 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -112.807552 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.3341549630984577, c = 3.811735089122103, total energy = -112.80755248831682 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.334154952224536 Angstroms, c = 3.8117351116878906 Angstroms, c/a = 1.633026 Total energy: -112.80755248831682 eV Cohesive energy: -28.201888122079204 eV/atom ============================================================================== ==============================================================================