Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 Computed model cutoff of 5.506243058592092 Angstroms Computed isolated atomic energy of 0.0 eV for species Cu ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -14.128604 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5538257510750597, total energy = -14.128603956806126 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: -14.128604 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.553825731948021, total energy = -14.128603956806156 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: -14.128604 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.553825732041153, total energy = -14.128603956806112 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: -14.128604 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5538257665000863, total energy = -14.12860395680612 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: -14.128604 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.553825756534934, total energy = -14.128603956806137 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: -14.128604 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5538257120177166, total energy = -14.128603956806108 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: -14.128604 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5538256853818893, total energy = -14.128603956806074 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: -14.128604 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.553825757652522, total energy = -14.128603956806124 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: -14.128604 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5538257837295526, total energy = -14.128603956806078 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: -14.128604 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.5538257202133536, total energy = -14.128603956806153 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: -14.128604 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.553825731948018, total energy = -14.128603956806144 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: -14.128604 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.553825750690884, total energy = -14.128603956806138 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: -14.128604 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5538257300853724, total energy = -14.128603956806124 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: -14.128604 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5538257319480175, total energy = -14.12860395680613 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: -14.128604 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.553825732320547, total energy = -14.128603956806124 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: -14.128604 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5538257308304306, total energy = -14.128603956806101 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: -14.128604 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.553825712390243, total energy = -14.128603956806096 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: -14.128604 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5538257665000845, total energy = -14.128603956806103 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: -14.128604 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.55382572917151, total energy = -14.128603956806106 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: -14.128604 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.553825756534934, total energy = -14.128603956806115 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: -14.128604 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5538257472217047, total energy = -14.128603956806094 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: -14.128604 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.553825712017714, total energy = -14.128603956806092 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: -14.128604 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.553825747873635, total energy = -14.128603956806117 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: -14.128604 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5538256853818857, total energy = -14.128603956806048 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: -14.128604 Iterations: 37 Function evaluations: 83 Results for this minimization: a = 2.553825759430765, total energy = -14.128603956806078 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: -14.128604 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.553825747594234, total energy = -14.128603956806108 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: -14.128604 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.553825747873633, total energy = -14.128603956806113 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: -14.128604 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.5538257323583835, total energy = -14.128603956806106 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: -14.128604 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5538257385487633, total energy = -14.128603956806097 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: -14.128604 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.5538257202133536, total energy = -14.128603956806117 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: -14.128604 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.5538257527223274, total energy = -14.128603956806122 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: -14.128604 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.553825747594235, total energy = -14.128603956806113 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 5.64375, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 5.775, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 98 Results for this minimization: a = 5.625, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.55382573] Angstroms and c = 3.3363039654732907 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.128713 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.5561014839971463, c = 4.162378192081183, total energy = -14.128712712313737 Attempting to perform relaxation using initial lattice constant guess of a = [2.55382573] Angstroms and c = 3.5448229633153714 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.128713 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 2.5561014919035783, c = 4.162378103215332, total energy = -14.128712712313725 Attempting to perform relaxation using initial lattice constant guess of a = [2.55382573] Angstroms and c = 3.753341961157452 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.128713 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 2.5561014691902937, c = 4.162378210577752, total energy = -14.128712712313723 Attempting to perform relaxation using initial lattice constant guess of a = [2.55382573] Angstroms and c = 3.961860958999533 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.128713 Iterations: 72 Function evaluations: 157 Results for this minimization: a = 2.5561015063619204, c = 4.162378132606783, total energy = -14.128712712313718 Attempting to perform relaxation using initial lattice constant guess of a = [2.55382573] Angstroms and c = 4.1703799568416136 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.128713 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.5561014868395375, c = 4.16237812555141, total energy = -14.128712712313718 Attempting to perform relaxation using initial lattice constant guess of a = [2.55382573] Angstroms and c = 4.378898954683694 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.128713 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.556101488521013, c = 4.16237804575259, total energy = -14.128712712313714 Attempting to perform relaxation using initial lattice constant guess of a = [2.55382573] Angstroms and c = 4.587417952525775 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.128713 Iterations: 72 Function evaluations: 158 Results for this minimization: a = 2.5561014745260855, c = 4.162378158919206, total energy = -14.12871271231371 Attempting to perform relaxation using initial lattice constant guess of a = [2.55382573] Angstroms and c = 4.795936950367856 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.128713 Iterations: 71 Function evaluations: 148 Results for this minimization: a = 2.5561014506888595, c = 4.162378175067088, total energy = -14.128712712313696 Attempting to perform relaxation using initial lattice constant guess of a = [2.55382573] Angstroms and c = 5.0044559482099364 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.128713 Iterations: 69 Function evaluations: 153 Results for this minimization: a = 2.556101503117122, c = 4.162378017423714, total energy = -14.128712712313707 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.5561014839971463 Angstroms, c = 4.162378192081183 Angstroms, c/a = 1.628409 Total energy: -14.128712712313737 eV Cohesive energy: -3.5321781780784343 eV/atom ============================================================================== ==============================================================================