Element = Lattice = Model = Element: Na Lattice: hcp Model: EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000 Computed model cutoff of 9.199138617143051 Angstroms Computed isolated atomic energy of 0.0 eV for species Na ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 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 = 1.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -33.410846 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.142716398462653, total energy = -33.41084585820861 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: -33.410846 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.1427164196968107, total energy = -33.41084585820848 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: -33.410846 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.1427163969725385, total energy = -33.41084585820899 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: -33.410846 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.1427163876593123, total energy = -33.41084585820946 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: -33.410846 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.1427164107561105, total energy = -33.41084585820897 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: -33.410846 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.1427163992775604, total energy = -33.41084585820912 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: -33.410846 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.1427163958549507, total energy = -33.41084585820885 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: -33.410846 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.142716372408904, total energy = -33.410845858209434 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: -33.410846 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.142716415412723, total energy = -33.41084585820921 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: -33.410846 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.142716410811408, total energy = -33.410845858209136 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: -33.410846 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.1427163927000947, total energy = -33.41084585820917 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: -33.410846 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.1427163953747357, total energy = -33.41084585820904 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: -33.410846 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.1427164196968063, total energy = -33.41084585820861 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: -33.410846 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.1427164010819966, total energy = -33.41084585820886 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: -33.410846 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.142716396972535, total energy = -33.41084585820908 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: -4.419851 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 3.772939294576645, total energy = -4.419851337721722 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: -4.419851 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.7729392953217045, total energy = -4.419851337721722 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: -4.419851 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 3.772939191228944, total energy = -4.419851337721708 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: -4.419851 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 3.7729392207227646, total energy = -4.419851337721723 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: -4.419851 Iterations: 32 Function evaluations: 73 Results for this minimization: a = 3.7729393862187868, total energy = -4.419851337721711 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: -4.419851 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 3.772939304821193, total energy = -4.419851337721728 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: -4.419851 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 3.7729393064975727, total energy = -4.419851337721728 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: -4.419851 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 3.7729392953217022, total energy = -4.419851337721729 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: -4.419851 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.7729392118519183, total energy = -4.419851337721725 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: -4.419851 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.77293933397159, total energy = -4.419851337721717 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: -4.419851 Iterations: 35 Function evaluations: 79 Results for this minimization: a = 3.7729392202745657, total energy = -4.419851337721733 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: -4.419851 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 3.7729393154382675, total energy = -4.419851337721721 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: -4.419851 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.772939310537185, total energy = -4.41985133772174 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: -4.419851 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.7729393073823307, total energy = -4.419851337721726 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: -4.419851 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.7729392953217005, total energy = -4.41985133772173 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: -4.419851 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.772939383983612, total energy = -4.419851337721704 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: -33.410846 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.142716400235071, total energy = -33.41084585820902 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: -33.410846 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.142716395374734, total energy = -33.41084585820891 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: -33.410846 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 2.142716378776825, total energy = -33.41084585820881 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: -33.410846 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.1427164196968027, total energy = -33.41084585820867 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: -33.410846 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.142716381466016, total energy = -33.41084585820911 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: -33.410846 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.1427163826068787, total energy = -33.41084585820864 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: -4.419851 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.772939303659949, total energy = -4.419851337721706 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: -4.419851 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.7729393959743858, total energy = -4.41985133772168 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: -4.419851 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.772939212247727, total energy = -4.419851337721707 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: -4.419851 Iterations: 38 Function evaluations: 85 Results for this minimization: a = 3.772939285263419, total energy = -4.419851337721724 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: -4.419851 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 3.772939220967235, total energy = -4.419851337721698 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: -4.419851 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.772939295321699, total energy = -4.41985133772173 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: -4.419851 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.7729391932487424, total energy = -4.419851337721703 Attempting to perform relaxation using initial lattice constant guess of a = 6.75 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 = 6.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.6750000000000078 Angstroms and c = -1.1022703842524428 Angstroms; the model cutoff was estimated to be 9.199138617143051 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 = 6.875 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 = 6.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.6875 Angstroms and c = -1.1226827987756234 Angstroms; the model cutoff was estimated to be 9.199138617143051 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 = 7.0 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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 9.199138617143051 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)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 35 Function evaluations: 102 Results for this minimization: a = 9.4875, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 35 Function evaluations: 102 Results for this minimization: a = 9.625, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 100 Results for this minimization: a = 9.31875, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 100 Results for this minimization: a = 9.450000000000001, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 100 Results for this minimization: a = 9.58125, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 101 Results for this minimization: a = 9.25, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.14271639] Angstroms and c = 2.7992329670746185 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -33.410892 Iterations: 76 Function evaluations: 162 Results for this minimization: a = 2.143545560669126, c = 3.4963581943006967, total energy = -33.41089237300329 Attempting to perform relaxation using initial lattice constant guess of a = [2.14271639] Angstroms and c = 2.974185027516782 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -33.410892 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.1435455618594004, c = 3.496358044100238, total energy = -33.41089237300386 Attempting to perform relaxation using initial lattice constant guess of a = [2.14271639] Angstroms and c = 3.1491370879589455 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -33.410892 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 2.143545566358885, c = 3.496358165284991, total energy = -33.410892373003804 Attempting to perform relaxation using initial lattice constant guess of a = [2.14271639] Angstroms and c = 3.324089148401109 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -33.410892 Iterations: 64 Function evaluations: 138 Results for this minimization: a = 2.143545541465846, c = 3.496358090343085, total energy = -33.41089237300419 Attempting to perform relaxation using initial lattice constant guess of a = [2.14271639] Angstroms and c = 3.4990412088432725 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -33.410892 Iterations: 67 Function evaluations: 144 Results for this minimization: a = 2.1435455398275107, c = 3.4963581616590735, total energy = -33.410892373003506 Attempting to perform relaxation using initial lattice constant guess of a = [2.14271639] Angstroms and c = 3.673993269285436 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -33.410892 Iterations: 67 Function evaluations: 147 Results for this minimization: a = 2.143545542475442, c = 3.4963581931919867, total energy = -33.410892373003456 Attempting to perform relaxation using initial lattice constant guess of a = [2.14271639] Angstroms and c = 3.8489453297275995 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -33.410892 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 2.143545547246931, c = 3.496358127692701, total energy = -33.41089237300396 Attempting to perform relaxation using initial lattice constant guess of a = [2.14271639] Angstroms and c = 4.023897390169763 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -33.410892 Iterations: 79 Function evaluations: 163 Results for this minimization: a = 2.143545475490381, c = 3.496358252589192, total energy = -33.41089237300324 Attempting to perform relaxation using initial lattice constant guess of a = [2.14271639] Angstroms and c = 4.1988494506119265 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -33.410892 Iterations: 78 Function evaluations: 163 Results for this minimization: a = 2.143545537514945, c = 3.496358068466865, total energy = -33.41089237300356 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.143545541465846 Angstroms, c = 3.496358090343085 Angstroms, c/a = 1.631110 Total energy: -33.41089237300419 eV Cohesive energy: -8.352723093251047 eV/atom ============================================================================== ==============================================================================