Element = Lattice = Model = Element: Na Lattice: hcp Model: MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_002 Computed model cutoff of 4.79999999620023 Angstroms Computed isolated atomic energy of 0.0 eV for species Na ============================================================================== ============================================================================== 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: -4.454083 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.7479683876037666, total energy = -4.454083356082504 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: -4.454083 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.747968365252016, total energy = -4.454083356082506 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: -4.454083 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.7479683831334114, total energy = -4.454083356082505 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: -4.454083 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 3.7479683647863675, total energy = -4.454083356082506 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: -4.454083 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.7479683540761526, total energy = -4.454083356082506 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: -4.454083 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.7479683443903946, total energy = -4.4540833560825055 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: -4.454083 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.7479683391749847, total energy = -4.4540833560825055 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: -4.454083 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.7479683831334114, total energy = -4.454083356082505 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: -4.454083 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 3.747968351840977, total energy = -4.454083356082505 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: -4.454083 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.7479683548212073, total energy = -4.4540833560825055 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: -4.454083 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.747968378663063, total energy = -4.454083356082504 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: -4.454083 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.747968336939808, total energy = -4.454083356082505 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: -4.454083 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.7479683719575405, total energy = -4.454083356082505 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: -4.454083 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.747968333959582, total energy = -4.4540833560825055 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: -4.454083 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 3.7479683596640863, total energy = -4.4540833560825055 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: -4.454083 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 3.7479683730751283, total energy = -4.454083356082505 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: -4.454083 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 3.7479683518409748, total energy = -4.454083356082506 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: -4.454083 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.747968375682831, total energy = -4.454083356082505 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: -4.454083 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.747968344390393, total energy = -4.4540833560825055 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: -4.454083 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.747968340106309, total energy = -4.4540833560825055 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: -4.454083 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.747968354821205, total energy = -4.454083356082506 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: -4.454083 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 3.7479683689773093, total energy = -4.454083356082505 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: -4.454083 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.7479683639248833, total energy = -4.4540833560825055 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: -4.454083 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 3.7479683485813444, total energy = -4.454083356082506 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: -4.454083 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.7479683548212046, total energy = -4.4540833560825055 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: -4.454083 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.747968353517354, total energy = -4.4540833560825055 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: -4.454083 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.7479683550191107, total energy = -4.454083356082506 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: -4.454083 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.7479683561250567, total energy = -4.454083356082506 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: -4.454083 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.747968365199628, total energy = -4.4540833560825055 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: -4.454083 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.747968326508998, total energy = -4.454083356082505 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: -4.454083 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.747968365252018, total energy = -4.454083356082505 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: -4.454083 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.7479683393205034, total energy = -4.4540833560825055 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.74796837] Angstroms and c = 4.896325369045679 = ([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 = 4.875 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 = [3.74796837] Angstroms and c = 5.202345704611035 = ([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 = 4.875 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 = [3.74796837] Angstroms and c = 5.50836604017639 = ([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 = 4.875 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 = [3.74796837] Angstroms and c = 5.814386375741745 = ([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 = 4.875 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 = [3.74796837] Angstroms and c = 6.1204067113071 = ([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 = 4.875 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 = [3.74796837] Angstroms and c = 6.426427046872456 = ([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 = 4.875 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 = [3.74796837] Angstroms and c = 6.732447382437811 = ([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 = 4.875 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 = [3.74796837] Angstroms and c = 7.038467718003166 = ([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 = 4.875 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 = [3.74796837] Angstroms and c = 7.344488053568521 = ([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 = 4.875 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 = [3.74796837] Angstroms, c = [6.12040671] Angstroms, c/a = 1.632993 Total energy: -4.454083356082506 eV Cohesive energy: -1.1135208390206266 eV/atom ============================================================================== ==============================================================================