Element = Lattice = Model = Element: Si Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 7.91117999494076 Angstroms Computed isolated atomic energy of 0.0 eV for species Si ============================================================================== ============================================================================== 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: -105.730856 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.159109830856325, total energy = -105.7308560540526 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: -105.730856 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.159109870716929, total energy = -105.73085605405315 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: -105.730856 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.159109875559807, total energy = -105.73085605405342 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: -105.730856 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.159109891392295, total energy = -105.73085605405282 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: -105.730856 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.1591098874807373, total energy = -105.73085605405265 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: -105.730856 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.159109870856629, total energy = -105.73085605405346 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: -105.730856 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.1591098569333558, total energy = -105.73085605405292 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: -105.730856 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.1591098913922906, total energy = -105.7308560540529 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: -105.730856 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.1591098308563232, total energy = -105.73085605405244 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: -105.730856 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.159109871729742, total energy = -105.73085605405295 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: -105.730856 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.159109870716929, total energy = -105.73085605405315 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: -105.730856 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.1591098700650035, total energy = -105.73085605405309 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: -105.730856 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.159109875559807, total energy = -105.73085605405332 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: -105.730856 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.159109866386279, total energy = -105.73085605405316 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: -105.730856 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.1591098913922906, total energy = -105.73085605405285 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: -105.730856 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.1591098809352824, total energy = -105.73085605405322 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: -105.730856 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.15910988866817, total energy = -105.73085605405275 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: -105.730856 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.159109879139578, total energy = -105.73085605405319 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: -105.730856 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.1591098708566263, total energy = -105.73085605405339 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: -105.730856 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.1591098734410465, total energy = -105.73085605405336 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: -105.730856 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.1591098569333544, total energy = -105.73085605405286 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: -105.730856 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.159109865454954, total energy = -105.73085605405332 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: -105.730856 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.1591098913922906, total energy = -105.73085605405286 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: -105.730856 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.159109867387447, total energy = -105.73085605405323 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: -105.730856 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.1591098308563215, total energy = -105.7308560540524 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: -105.730856 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.1591098898556105, total energy = -105.73085605405315 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: -105.730856 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.1591098717297386, total energy = -105.73085605405319 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: -105.730856 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.1591098577482626, total energy = -105.73085605405319 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: -105.730856 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.159109870716924, total energy = -105.73085605405306 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: -105.730856 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.159109867736695, total energy = -105.73085605405322 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: -105.730856 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.1591098700650053, total energy = -105.7308560540532 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: -105.730856 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.159109870856624, total energy = -105.73085605405339 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: -105.730856 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.159109875559807, total energy = -105.73085605405335 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: -105.730856 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.159109875210555, total energy = -105.73085605405316 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: -105.730856 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.1591098663862773, total energy = -105.73085605405308 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: -105.730856 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.1591098936856747, total energy = -105.73085605405271 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: -105.730856 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.159109891392287, total energy = -105.73085605405274 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: -105.730856 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.1591098941862583, total energy = -105.73085605405264 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: -105.730856 Iterations: 39 Function evaluations: 80 Results for this minimization: a = 2.159109880935277, total energy = -105.73085605405318 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: -105.730856 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.1591098553501045, total energy = -105.73085605405292 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: -105.730856 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 2.1591098830103785, total energy = -105.73085605405282 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: -105.730856 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 2.1591098848439234, total energy = -105.73085605405325 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: -105.730856 Iterations: 40 Function evaluations: 82 Results for this minimization: a = 2.159109879139578, total energy = -105.73085605405325 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: -105.730856 Iterations: 42 Function evaluations: 88 Results for this minimization: a = 2.1591098821940227, total energy = -105.73085605405365 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.6500000000000128 Angstroms and c = -1.0614455552060647 Angstroms; the model cutoff was estimated to be 7.91117999494076 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 = 6.625 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 = 6.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.6625000000000156 Angstroms and c = -1.0818579697292625 Angstroms; the model cutoff was estimated to be 7.91117999494076 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 = 6.75 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 7.91117999494076 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 7.91117999494076 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 7.91117999494076 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 7.91117999494076 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 7.91117999494076 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 7.91117999494076 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 7.91117999494076 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 7.91117999494076 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 7.91117999494076 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 7.91117999494076 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 7.91117999494076 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 = [2.15910988] Angstroms and c = 2.820649338653896 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -105.730856 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.159095525229443, c = 3.525858540452866, total energy = -105.73085623619198 Attempting to perform relaxation using initial lattice constant guess of a = [2.15910988] Angstroms and c = 2.9969399223197644 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -105.730856 Iterations: 72 Function evaluations: 155 Results for this minimization: a = 2.1590955084092416, c = 3.525858516847381, total energy = -105.7308562361919 Attempting to perform relaxation using initial lattice constant guess of a = [2.15910988] Angstroms and c = 3.1732305059856327 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -105.730856 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 2.1590955148494433, c = 3.525858566406743, total energy = -105.73085623619221 Attempting to perform relaxation using initial lattice constant guess of a = [2.15910988] Angstroms and c = 3.349521089651501 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -105.730856 Iterations: 67 Function evaluations: 144 Results for this minimization: a = 2.1590955176985434, c = 3.5258585748459836, total energy = -105.73085623619218 Attempting to perform relaxation using initial lattice constant guess of a = [2.15910988] Angstroms and c = 3.5258116733173694 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -105.730856 Iterations: 73 Function evaluations: 154 Results for this minimization: a = 2.1590955336835576, c = 3.5258585417428328, total energy = -105.73085623619207 Attempting to perform relaxation using initial lattice constant guess of a = [2.15910988] Angstroms and c = 3.702102256983238 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -105.730856 Iterations: 74 Function evaluations: 155 Results for this minimization: a = 2.159095517852038, c = 3.525858577675116, total energy = -105.73085623619224 Attempting to perform relaxation using initial lattice constant guess of a = [2.15910988] Angstroms and c = 3.878392840649106 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -105.730856 Iterations: 69 Function evaluations: 144 Results for this minimization: a = 2.1590955137369527, c = 3.5258585530904867, total energy = -105.73085623619242 Attempting to perform relaxation using initial lattice constant guess of a = [2.15910988] Angstroms and c = 4.054683424314975 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -105.730856 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.1590955236049796, c = 3.5258585589870206, total energy = -105.73085623619241 Attempting to perform relaxation using initial lattice constant guess of a = [2.15910988] Angstroms and c = 4.230974007980842 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -105.730856 Iterations: 75 Function evaluations: 155 Results for this minimization: a = 2.159095501827518, c = 3.5258585748798685, total energy = -105.73085623619227 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.1590955137369527 Angstroms, c = 3.5258585530904867 Angstroms, c/a = 1.633026 Total energy: -105.73085623619242 eV Cohesive energy: -26.432714059048106 eV/atom ============================================================================== ==============================================================================