Element = Lattice = Model = Element: Al Lattice: hcp Model: MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 Computed model cutoff of 4.5000000042096095 Angstroms Computed isolated atomic energy of 0.0 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)) Optimization terminated successfully. Current function value: -13.307992 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.866634285449985, total energy = -13.307991835059555 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: -13.307992 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.8666342735290526, total energy = -13.307991835059552 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: -13.307992 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.866634279489517, total energy = -13.30799183505955 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: -13.307992 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8666342768818196, total energy = -13.307991835059557 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: -13.307992 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.866634272411469, total energy = -13.307991835059555 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: -13.307992 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8666342809796355, total energy = -13.30799183505955 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: -13.307992 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8666342867538335, total energy = -13.307991835059553 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: -13.307992 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8666342893848196, total energy = -13.307991835059552 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: -13.307992 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.866634276509288, total energy = -13.307991835059552 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: -13.307992 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8666342788725183, total energy = -13.307991835059555 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: -13.307992 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.866634284844623, total energy = -13.307991835059555 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: -13.307992 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8666342723183322, total energy = -13.307991835059548 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: -13.307992 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.866634294623509, total energy = -13.307991835059552 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: -13.307992 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8666342997923495, total energy = -13.307991835059552 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: -13.307992 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.8666342870623347, total energy = -13.307991835059557 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: -13.307992 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.866634281515144, total energy = -13.30799183505955 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: -13.307992 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.866634288057684, total energy = -13.307991835059553 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: -13.307992 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.866634282981977, total energy = -13.307991835059555 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: -13.307992 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 2.8666342830983913, total energy = -13.307991835059559 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: -13.307992 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8666342783486476, total energy = -13.307991835059553 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: -13.307992 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8666342854499813, total energy = -13.307991835059555 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: -13.307992 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.866634279047137, total energy = -13.307991835059553 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: -13.307992 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8666342879878357, total energy = -13.30799183505955 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: -13.307992 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8666342765092825, total energy = -13.307991835059555 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: -13.307992 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.866634286940097, total energy = -13.307991835059553 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: -13.307992 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8666342768818147, total energy = -13.307991835059552 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: -13.307992 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8666342790704205, total energy = -13.307991835059553 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: -13.307992 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8666342845535837, total energy = -13.307991835059552 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: -13.307992 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.866634276829423, total energy = -13.307991835059553 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: -13.307992 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.86663428308675, total energy = -13.307991835059552 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.86663428] Angstroms and c = 3.7449553454720634 = ([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 = [2.86663428] Angstroms and c = 3.9790150545640675 = ([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 = [2.86663428] Angstroms and c = 4.2130747636560715 = ([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 = [2.86663428] Angstroms and c = 4.4471344727480755 = ([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 = [2.86663428] Angstroms and c = 4.6811941818400795 = ([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 = [2.86663428] Angstroms and c = 4.9152538909320835 = ([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 = [2.86663428] Angstroms and c = 5.149313600024088 = ([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 = [2.86663428] Angstroms and c = 5.383373309116092 = ([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 = [2.86663428] Angstroms and c = 5.617433018208096 = ([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 = [2.86663428] Angstroms, c = [4.68119418] Angstroms, c/a = 1.632993 Total energy: -13.307991835059559 eV Cohesive energy: -3.3269979587648897 eV/atom ============================================================================== ==============================================================================