Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000 Computed model cutoff of 5.003878731876632 Angstroms Computed isolated atomic energy of 0.0 eV for species Ag ============================================================================== ============================================================================== 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: -11.844401 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.898250989615917, total energy = -11.84440052901617 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: -11.844401 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.8982509814202846, total energy = -11.844400529016161 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: -11.844401 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8982509642839465, total energy = -11.844400529016188 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: -11.844401 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.898250952735544, total energy = -11.844400529016163 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: -11.844401 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8982509579509497, total energy = -11.844400529016186 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: -11.844401 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8982509832130745, total energy = -11.84440052901617 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: -11.844401 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.898250964283946, total energy = -11.844400529016179 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: -11.844401 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.898250957531856, total energy = -11.844400529016172 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: -11.844401 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.898250949702925, total energy = -11.844400529016168 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: -11.844401 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8982509642839425, total energy = -11.844400529016177 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: -11.844401 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8982509821653366, total energy = -11.844400529016164 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: -11.844401 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.898250966222258, total energy = -11.844400529016177 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: -11.844401 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.8982509527355433, total energy = -11.844400529016166 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: -11.844401 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.8982509654015303, total energy = -11.844400529016173 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: -11.844401 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.898250964283943, total energy = -11.844400529016179 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: -11.844401 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.8982509626075625, total energy = -11.844400529016186 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: -11.844401 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8982509769499294, total energy = -11.84440052901617 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: -11.844401 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8982509454595853, total energy = -11.844400529016166 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: -11.844401 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8982509827241296, total energy = -11.844400529016164 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: -11.844401 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.898250982165335, total energy = -11.844400529016166 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: -11.844401 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8982509818160906, total energy = -11.844400529016173 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: -11.844401 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8982509416062365, total energy = -11.844400529016156 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: -11.844401 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8982509560883036, total energy = -11.844400529016172 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: -11.844401 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.898250955168624, total energy = -11.844400529016163 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: -11.844401 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.8982509599067248, total energy = -11.844400529016175 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: -11.844401 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8982509579509497, total energy = -11.844400529016175 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: -11.844401 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.8982509648427337, total energy = -11.844400529016177 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 5.0875, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 5.225, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 5.11875, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 5.25, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 98 Results for this minimization: a = 5.125, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.89825096] Angstroms and c = 3.786259204813324 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -11.852237 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.8772748903902072, c = 4.78847936723781, total energy = -11.852236590405264 Attempting to perform relaxation using initial lattice constant guess of a = [2.89825096] Angstroms and c = 4.022900405114156 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -11.852237 Iterations: 74 Function evaluations: 152 Results for this minimization: a = 2.8772749161021385, c = 4.788479309108592, total energy = -11.85223659040527 Attempting to perform relaxation using initial lattice constant guess of a = [2.89825096] Angstroms and c = 4.259541605414989 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -11.852237 Iterations: 66 Function evaluations: 144 Results for this minimization: a = 2.8772749124204884, c = 4.788479285849941, total energy = -11.852236590405274 Attempting to perform relaxation using initial lattice constant guess of a = [2.89825096] Angstroms and c = 4.496182805715821 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -11.852237 Iterations: 69 Function evaluations: 143 Results for this minimization: a = 2.8772749045763577, c = 4.788479285423, total energy = -11.852236590405274 Attempting to perform relaxation using initial lattice constant guess of a = [2.89825096] Angstroms and c = 4.732824006016654 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -11.852237 Iterations: 62 Function evaluations: 135 Results for this minimization: a = 2.8772748798413508, c = 4.788479332561046, total energy = -11.852236590405264 Attempting to perform relaxation using initial lattice constant guess of a = [2.89825096] Angstroms and c = 4.969465206317486 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -11.852237 Iterations: 65 Function evaluations: 146 Results for this minimization: a = 2.8772748893229214, c = 4.7884792359234565, total energy = -11.85223659040526 Attempting to perform relaxation using initial lattice constant guess of a = [2.89825096] Angstroms and c = 5.206106406618319 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -11.852237 Iterations: 70 Function evaluations: 152 Results for this minimization: a = 2.8772749261868706, c = 4.788479291016527, total energy = -11.85223659040526 Attempting to perform relaxation using initial lattice constant guess of a = [2.89825096] Angstroms and c = 5.442747606919151 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -11.852237 Iterations: 79 Function evaluations: 165 Results for this minimization: a = 2.877274913977999, c = 4.788479247325482, total energy = -11.852236590405271 Attempting to perform relaxation using initial lattice constant guess of a = [2.89825096] Angstroms and c = 5.679388807219984 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -11.852237 Iterations: 76 Function evaluations: 158 Results for this minimization: a = 2.877274911184005, c = 4.788479275424152, total energy = -11.852236590405273 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8772749124204884 Angstroms, c = 4.788479285849941 Angstroms, c/a = 1.664241 Total energy: -11.852236590405274 eV Cohesive energy: -2.9630591476013186 eV/atom ============================================================================== ==============================================================================