Element = Lattice = Model = Element: Cr Lattice: hcp Model: MEAM_LAMMPS_LeeBaskesKim_2001_Cr__MO_134550636109_001 Computed model cutoff of 3.5999999965727416 Angstroms Computed isolated atomic energy of 0.0 eV for species Cr ============================================================================== ============================================================================== 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: -16.235712 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5853868022561106, total energy = -16.235711968399098 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: -16.235712 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.5853867981582885, total energy = -16.235711968399098 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: -16.235712 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5853868052363396, total energy = -16.2357119683991 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: -16.235712 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5853868111968095, total energy = -16.235711968399098 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: -16.235712 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5853868048638136, total energy = -16.2357119683991 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: -16.235712 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.585386801511051, total energy = -16.2357119683991 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: -16.235712 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5853868030011657, total energy = -16.2357119683991 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: -16.235712 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.585386812337674, total energy = -16.2357119683991 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: -16.235712 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.585386803746225, total energy = -16.2357119683991 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: -16.235712 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5853868044912818, total energy = -16.2357119683991 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: -16.235712 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5853867948055274, total energy = -16.235711968399094 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: -16.235712 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.585386814782395, total energy = -16.2357119683991 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: -16.235712 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.5853868052363396, total energy = -16.2357119683991 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: -16.235712 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.5853868038160726, total energy = -16.235711968399105 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: -16.235712 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5853868030011657, total energy = -16.2357119683991 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: -16.235712 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.585386815667152, total energy = -16.235711968399098 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: -16.235712 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.585386795923113, total energy = -16.235711968399098 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: -16.235712 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5853868084959686, total energy = -16.235711968399098 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: -16.235712 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.585386811196803, total energy = -16.2357119683991 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: -16.235712 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5853867989964776, total energy = -16.2357119683991 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: -16.235712 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.585386803001164, total energy = -16.2357119683991 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: -16.235712 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5853867965983204, total energy = -16.235711968399098 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.5853868] Angstroms and c = 3.377535177106376 = ([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 = 3.625 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 = [2.5853868] Angstroms and c = 3.5886311256755246 = ([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 = 3.625 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 = [2.5853868] Angstroms and c = 3.799727074244673 = ([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 = 3.625 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 = [2.5853868] Angstroms and c = 4.010823022813821 = ([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 = 3.625 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 = [2.5853868] Angstroms and c = 4.221918971382969 = ([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 = 3.625 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 = [2.5853868] Angstroms and c = 4.433014919952118 = ([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 = 3.625 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 = [2.5853868] Angstroms and c = 4.644110868521267 = ([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 = 3.625 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 = [2.5853868] Angstroms and c = 4.855206817090415 = ([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 = 3.625 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 = [2.5853868] Angstroms and c = 5.066302765659563 = ([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 = 3.625 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 = [2.5853868] Angstroms, c = [4.22191897] Angstroms, c/a = 1.632993 Total energy: -16.235711968399105 eV Cohesive energy: -4.058927992099776 eV/atom ============================================================================== ==============================================================================