Element = Lattice = Model = Element: Pb Lattice: hcp Model: EAM_Dynamo_WangZhuXiang_2018pot2_Pb__MO_961101070310_000 Computed model cutoff of 9.422545227408422 Angstroms Computed isolated atomic energy of 0.0 eV for species Pb ============================================================================== ============================================================================== 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 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 = 1.25 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 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 = 1.375 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 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 = 1.5 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 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 = 1.625 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 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 = 1.75 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 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 = 1.875 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.0 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 = 2.0 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.125 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 = 2.125 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.25 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 = 2.25 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... 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: -8.151406 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.5253484964370703, total energy = -8.151406013308362 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: -8.151406 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.5253485031425953, total energy = -8.15140601330838 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: -8.151406 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.5253485143563026, total energy = -8.151406013308389 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: -8.151406 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 3.5253484934568426, total energy = -8.15140601330838 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: -8.151406 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.525348530896009, total energy = -8.15140601330835 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: -8.151406 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.5253484994173063, total energy = -8.15140601330836 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: -8.151406 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.5253485338762403, total energy = -8.151406013308387 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: -8.151406 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.525348496437074, total energy = -8.151406013308385 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: -8.151406 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 3.525348491105251, total energy = -8.151406013308355 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: -8.151406 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.5253485010936854, total energy = -8.151406013308366 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: -8.151406 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.525348548591137, total energy = -8.151406013308344 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: -8.151406 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.525348500115797, total energy = -8.15140601330838 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: -8.151406 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.5253484833985556, total energy = -8.15140601330832 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: -8.151406 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.5253485552966604, total energy = -8.151406013308328 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: -8.151406 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.5253485208610096, total energy = -8.151406013308357 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: -8.151406 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.52534852271201, total energy = -8.151406013308389 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: -8.151406 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.52534843981266, total energy = -8.15140601330825 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: -8.151406 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.525348503468556, total energy = -8.151406013308343 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: -8.151406 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 3.525348520110128, total energy = -8.151406013308389 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: -8.151406 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.525348496437074, total energy = -8.151406013308364 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: -8.151406 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.5253485233755764, total energy = -8.151406013308373 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: -8.151406 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.5253485031425953, total energy = -8.151406013308359 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: -8.151406 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.525348525028672, total energy = -8.151406013308355 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: -8.151406 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.525348511728225, total energy = -8.151406013308371 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: -8.151406 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.5253485030203615, total energy = -8.151406013308346 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: -8.151406 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.525348493456838, total energy = -8.151406013308325 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: -8.151406 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.5253485126886517, total energy = -8.151406013308367 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: -8.151406 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.5253485308960046, total energy = -8.15140601330835 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: -8.151406 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.525348496437071, total energy = -8.151406013308371 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: -8.151406 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 3.5253484994172997, total energy = -8.151406013308334 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: -8.151406 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.525348520722761, total energy = -8.151406013308375 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: -8.151406 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.5253485338762403, total energy = -8.151406013308383 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 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 = 6.375 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... 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: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -8.151406 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.5253484813962164, total energy = -8.151406013308327 Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -8.151406 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 3.525348498916707, total energy = -8.151406013308355 Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -8.151406 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.525348526518785, total energy = -8.15140601330836 Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 10.000000000000005, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 10.15625, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 8.25 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 = 9.487499999999997, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 8.375 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 = 9.631250000000001, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 8.5 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 = 9.775000000000002, total energy = 0.0 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: 35 Function evaluations: 102 Results for this minimization: a = 9.7625, 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: 100 Results for this minimization: a = 9.7125, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 9.375 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 = 9.84375, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 9.5 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 = 9.5, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.52534851] Angstroms and c = 4.605496013680896 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -8.153738 Iterations: 79 Function evaluations: 165 Results for this minimization: a = 3.5332875459045745, c = 5.6978072018402415, total energy = -8.153738328382213 Attempting to perform relaxation using initial lattice constant guess of a = [3.52534851] Angstroms and c = 4.893339514535952 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -8.153738 Iterations: 74 Function evaluations: 156 Results for this minimization: a = 3.5332875262520584, c = 5.69780712040089, total energy = -8.153738328382218 Attempting to perform relaxation using initial lattice constant guess of a = [3.52534851] Angstroms and c = 5.1811830153910075 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -8.153738 Iterations: 74 Function evaluations: 154 Results for this minimization: a = 3.533287503485921, c = 5.697807166036355, total energy = -8.153738328382227 Attempting to perform relaxation using initial lattice constant guess of a = [3.52534851] Angstroms and c = 5.469026516246063 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -8.153738 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 3.533287527909895, c = 5.6978070095381, total energy = -8.153738328382204 Attempting to perform relaxation using initial lattice constant guess of a = [3.52534851] Angstroms and c = 5.756870017101119 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -8.153738 Iterations: 73 Function evaluations: 152 Results for this minimization: a = 3.5332875312766676, c = 5.697807065695603, total energy = -8.15373832838222 Attempting to perform relaxation using initial lattice constant guess of a = [3.52534851] Angstroms and c = 6.044713517956175 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -8.153738 Iterations: 68 Function evaluations: 147 Results for this minimization: a = 3.5332875389283456, c = 5.697807146294867, total energy = -8.153738328382211 Attempting to perform relaxation using initial lattice constant guess of a = [3.52534851] Angstroms and c = 6.33255701881123 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -8.153738 Iterations: 75 Function evaluations: 153 Results for this minimization: a = 3.5332875398370396, c = 5.697807150959523, total energy = -8.153738328382216 Attempting to perform relaxation using initial lattice constant guess of a = [3.52534851] Angstroms and c = 6.620400519666286 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -8.153738 Iterations: 74 Function evaluations: 165 Results for this minimization: a = 3.5332875348121524, c = 5.697807252297382, total energy = -8.153738328382216 Attempting to perform relaxation using initial lattice constant guess of a = [3.52534851] Angstroms and c = 6.908244020521342 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -8.153738 Iterations: 75 Function evaluations: 158 Results for this minimization: a = 3.533287555645331, c = 5.697807017505989, total energy = -8.153738328382223 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.533287503485921 Angstroms, c = 5.697807166036355 Angstroms, c/a = 1.612608 Total energy: -8.153738328382227 eV Cohesive energy: -2.0384345820955567 eV/atom ============================================================================== ==============================================================================