Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000 Computed model cutoff of 5.999999990463257 Angstroms Computed isolated atomic energy of -1.8100000000000165 eV for species Al ============================================================================== ============================================================================== 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)) 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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: -6.315658 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8187441970920175, total energy = -6.315658155837099 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: -6.315658 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8187442272901535, total energy = -6.315658155837053 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: -6.315658 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.8187441973946994, total energy = -6.315658155837058 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: -6.315658 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.8187442056194416, total energy = -6.315658155837088 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: -6.315658 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.818744187257834, total energy = -6.315658155837054 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: -6.315658 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.8187441624701015, total energy = -6.315658155837054 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: -6.315658 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8187441919726552, total energy = -6.3156581558371165 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: -6.315658 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.8187441682443017, total energy = -6.315658155837145 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: -6.315658 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8187441815389316, total energy = -6.315658155837113 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: -6.315658 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8187441913643845, total energy = -6.315658155837058 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: -6.315658 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8187442407710463, total energy = -6.315658155837019 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: -6.315658 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8187442272901535, total energy = -6.31565815583706 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 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 = 3.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.0 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 = 4.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.125 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 = 4.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.25 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 = 4.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 4.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.625 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 = 4.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -6.315658 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.81874419974629, total energy = -6.315658155837081 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: -6.315658 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8187441728601663, total energy = -6.315658155837108 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 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 = 5.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.125 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 = 5.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.25 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 = 5.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 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 = 5.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 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 = 5.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 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 = 5.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 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 = 5.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 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 = 6.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.81874417] Angstroms and c = 3.6823919614103033 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -6.315683 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.8200861071754657, c = 4.598605786930532, total energy = -6.3156828390208055 Attempting to perform relaxation using initial lattice constant guess of a = [2.81874417] Angstroms and c = 3.9125414589984473 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -6.315683 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.8200861332283775, c = 4.5986057185168985, total energy = -6.31568283902085 Attempting to perform relaxation using initial lattice constant guess of a = [2.81874417] Angstroms and c = 4.142690956586591 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -6.315683 Iterations: 75 Function evaluations: 155 Results for this minimization: a = 2.8200861571553983, c = 4.598605982455018, total energy = -6.315682839020747 Attempting to perform relaxation using initial lattice constant guess of a = [2.81874417] Angstroms and c = 4.372840454174735 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -6.315683 Iterations: 69 Function evaluations: 143 Results for this minimization: a = 2.8200861225597995, c = 4.598605795506613, total energy = -6.31568283902085 Attempting to perform relaxation using initial lattice constant guess of a = [2.81874417] Angstroms and c = 4.602989951762879 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -6.315683 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.8200861088129487, c = 4.598605812248964, total energy = -6.315682839020781 Attempting to perform relaxation using initial lattice constant guess of a = [2.81874417] Angstroms and c = 4.833139449351023 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -6.315683 Iterations: 64 Function evaluations: 145 Results for this minimization: a = 2.82008627002986, c = 4.598605688770657, total energy = -6.315682839020795 Attempting to perform relaxation using initial lattice constant guess of a = [2.81874417] Angstroms and c = 5.063288946939167 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -6.315683 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.820086115888806, c = 4.598605772822397, total energy = -6.315682839020884 Attempting to perform relaxation using initial lattice constant guess of a = [2.81874417] Angstroms and c = 5.293438444527311 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -6.315683 Iterations: 73 Function evaluations: 157 Results for this minimization: a = 2.8200861887371156, c = 4.598605728937981, total energy = -6.3156828390208695 Attempting to perform relaxation using initial lattice constant guess of a = [2.81874417] Angstroms and c = 5.523587942115455 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -6.315683 Iterations: 74 Function evaluations: 155 Results for this minimization: a = 2.8200862088360177, c = 4.598605697159498, total energy = -6.315682839020807 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.820086115888806 Angstroms, c = 4.598605772822397 Angstroms, c/a = 1.630661 Total energy: -6.315682839020884 eV Cohesive energy: -1.578920709755221 eV/atom ============================================================================== ==============================================================================