Element = Lattice = Model = Element: Ni Lattice: hcp Model: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 Computed model cutoff of 4.5000000042096095 Angstroms Computed isolated atomic energy of 0.0 eV for species Ni ============================================================================== ============================================================================== 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: -17.715464 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.4913718903437285, total energy = -17.71546397566744 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: -17.715464 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.4913718932773907, total energy = -17.715463975667447 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: -17.715464 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.491371885407716, total energy = -17.715463975667436 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: -17.715464 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4913719028234524, total energy = -17.71546397566744 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: -17.715464 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.4913718974683445, total energy = -17.715463975667436 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: -17.715464 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4913718920201076, total energy = -17.715463975667436 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: -17.715464 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.491371909948066, total energy = -17.71546397566743 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: -17.715464 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.491371888667345, total energy = -17.715463975667433 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: -17.715464 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.491371908783914, total energy = -17.71546397566743 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: -17.715464 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.4913718962110583, total energy = -17.71546397566744 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: -17.715464 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.4913718939060345, total energy = -17.715463975667443 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: -17.715464 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.4913718879222864, total energy = -17.715463975667436 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: -17.715464 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.4913718812167645, total energy = -17.715463975667436 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: -17.715464 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.4913718920201067, total energy = -17.715463975667436 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: -17.715464 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.4913719048723566, total energy = -17.715463975667433 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: -17.715464 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4913719102740277, total energy = -17.71546397566744 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: -17.715464 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.491371895372866, total energy = -17.71546397566743 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: -17.715464 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.491371897049248, total energy = -17.715463975667433 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: -17.715464 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.491371888387947, total energy = -17.71546397566744 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: -17.715464 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4913718907628195, total energy = -17.715463975667443 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: -17.715464 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.491371892020106, total energy = -17.71546397566744 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: -17.715464 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4913718895520995, total energy = -17.715463975667433 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: -17.715464 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.491371889191214, total energy = -17.715463975667436 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: -17.715464 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.491371884942051, total energy = -17.715463975667426 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: -17.715464 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.491371888667344, total energy = -17.71546397566744 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: -17.715464 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4913718988216726, total energy = -17.715463975667436 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: -17.715464 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.4913718944299004, total energy = -17.715463975667436 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: -17.715464 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.4913718868047, total energy = -17.715463975667426 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: -17.715464 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.4913718886673397, total energy = -17.71546397566744 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: -17.715464 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.491371892904861, total energy = -17.715463975667436 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.49137189] Angstroms and c = 3.2547146122886805 = ([1.30639453] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.49137189] Angstroms and c = 3.458134275556723 = ([1.38804419] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.49137189] Angstroms and c = 3.6615539388247655 = ([1.46969385] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.49137189] Angstroms and c = 3.864973602092808 = ([1.5513435] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.49137189] Angstroms and c = 4.06839326536085 = ([1.63299316] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.49137189] Angstroms and c = 4.2718129286288935 = ([1.71464282] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.49137189] Angstroms and c = 4.475232591896935 = ([1.79629248] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.49137189] Angstroms and c = 4.6786522551649785 = ([1.87794214] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.49137189] Angstroms and c = 4.88207191843302 = ([1.95959179] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.49137189] Angstroms, c = [4.06839327] Angstroms, c/a = 1.632993 Total energy: -17.715463975667447 eV Cohesive energy: -4.428865993916862 eV/atom ============================================================================== ==============================================================================