Element = Lattice = Model = Element: Pd Lattice: hcp Model: MEAM_LAMMPS_LeeShimBaskes_2003_Pd__MO_307252285625_001 Computed model cutoff of 4.5000000042096095 Angstroms Computed isolated atomic energy of 0.0 eV for species Pd ============================================================================== ============================================================================== 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: -15.557345 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.7515472587198047, total energy = -15.557344914499305 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: -15.557345 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.7515472443774334, total energy = -15.557344914499307 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: -15.557345 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.75154723925516, total energy = -15.557344914499305 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: -15.557345 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.751547250524169, total energy = -15.557344914499305 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: -15.557345 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.75154725192115, total energy = -15.557344914499307 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: -15.557345 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7515472516417523, total energy = -15.557344914499307 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: -15.557345 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.7515472523868096, total energy = -15.557344914499307 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: -15.557345 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.7515472422819585, total energy = -15.557344914499309 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: -15.557345 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.751547244191171, total energy = -15.557344914499307 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: -15.557345 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.751547240908258, total energy = -15.557344914499303 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: -15.557345 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.751547242701054, total energy = -15.557344914499307 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: -15.557345 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.751547242747619, total energy = -15.557344914499305 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: -15.557345 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.7515472541563213, total energy = -15.557344914499303 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: -15.557345 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.7515472408151256, total energy = -15.55734491449931 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: -15.557345 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.751547244377434, total energy = -15.557344914499307 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: -15.557345 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.7515472523868083, total energy = -15.557344914499303 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: -15.557345 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7515472488477815, total energy = -15.557344914499307 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: -15.557345 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 2.7515472412778763, total energy = -15.557344914499305 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: -15.557345 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.7515472467988724, total energy = -15.557344914499307 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: -15.557345 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7515472510829557, total energy = -15.557344914499303 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: -15.557345 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.751547245867549, total energy = -15.557344914499303 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: -15.557345 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7515472415077955, total energy = -15.557344914499303 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: -15.557345 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.7515472415834665, total energy = -15.55734491449931 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: -15.557345 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7515472433093215, total energy = -15.557344914499307 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: -15.557345 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.751547239348291, total energy = -15.55734491449931 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: -15.557345 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.751547250332079, total energy = -15.557344914499302 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: -15.557345 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.751547258917705, total energy = -15.557344914499305 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: -15.557345 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.751547252468299, total energy = -15.557344914499307 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: -15.557345 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.751547255273904, total energy = -15.557344914499303 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: -15.557345 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.751547247800043, total energy = -15.557344914499309 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.75154724] Angstroms and c = 3.5946062630186697 = ([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 = [2.75154724] Angstroms and c = 3.8192691544573365 = ([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 = [2.75154724] Angstroms and c = 4.043932045896003 = ([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 = [2.75154724] Angstroms and c = 4.2685949373346705 = ([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 = [2.75154724] Angstroms and c = 4.493257828773337 = ([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 = [2.75154724] Angstroms and c = 4.717920720212003 = ([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 = [2.75154724] Angstroms and c = 4.9425836116506705 = ([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 = [2.75154724] Angstroms and c = 5.167246503089338 = ([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 = [2.75154724] Angstroms and c = 5.391909394528004 = ([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 = [2.75154724] Angstroms, c = [4.49325783] Angstroms, c/a = 1.632993 Total energy: -15.55734491449931 eV Cohesive energy: -3.8893362286248276 eV/atom ============================================================================== ==============================================================================