Element = Lattice = Model = Element: Mn Lattice: hcp Model: MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 eV for species Mn ============================================================================== ============================================================================== 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: -11.665511 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.6035475395619896, total energy = -11.665510774088153 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: -11.665511 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.603547536674886, total energy = -11.66551077408816 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: -11.665511 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.6035475321114063, total energy = -11.665510774088151 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: -11.665511 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.6035475596785593, total energy = -11.665510774088142 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: -11.665511 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.6035475425422225, total energy = -11.665510774088157 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: -11.665511 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.603547535720284, total energy = -11.665510774088155 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: -11.665511 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.603547554835677, total energy = -11.665510774088148 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: -11.665511 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.6035475246608257, total energy = -11.665510774088146 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: -11.665511 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.603547534346582, total energy = -11.665510774088158 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: -11.665511 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.6035475499928, total energy = -11.665510774088153 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: -11.665511 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.603547539189458, total energy = -11.665510774088157 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: -11.665511 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.6035475405864417, total energy = -11.665510774088153 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: -11.665511 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.6035475321114063, total energy = -11.665510774088153 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: -11.665511 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.603547539189458, total energy = -11.665510774088158 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: -11.665511 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.6035475394455716, total energy = -11.665510774088155 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: -11.665511 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.6035475397482517, total energy = -11.665510774088155 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: -11.665511 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.603547544777393, total energy = -11.665510774088153 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: -11.665511 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.603547545004403, total energy = -11.665510774088153 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: -11.665511 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.6035475357202813, total energy = -11.665510774088155 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: -11.665511 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.603547553438692, total energy = -11.665510774088151 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: -11.665511 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.603547537233678, total energy = -11.665510774088155 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: -11.665511 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.603547549853099, total energy = -11.665510774088153 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: -11.665511 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.6035475386306643, total energy = -11.665510774088157 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: -11.665511 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.6035475328681024, total energy = -11.665510774088155 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: -11.665511 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.603547533228992, total energy = -11.66551077408815 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.60354754] Angstroms and c = 3.401260259164557 = ([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 = 4.0 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 = [2.60354754] Angstroms and c = 3.613839025362342 = ([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 = 4.0 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 = [2.60354754] Angstroms and c = 3.826417791560127 = ([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 = 4.0 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 = [2.60354754] Angstroms and c = 4.038996557757912 = ([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 = 4.0 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 = [2.60354754] Angstroms and c = 4.251575323955697 = ([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 = 4.0 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 = [2.60354754] Angstroms and c = 4.464154090153482 = ([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 = 4.0 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 = [2.60354754] Angstroms and c = 4.676732856351267 = ([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 = 4.0 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 = [2.60354754] Angstroms and c = 4.889311622549052 = ([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 = 4.0 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 = [2.60354754] Angstroms and c = 5.1018903887468365 = ([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 = 4.0 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 = [2.60354754] Angstroms, c = [4.25157532] Angstroms, c/a = 1.632993 Total energy: -11.66551077408816 eV Cohesive energy: -2.91637769352204 eV/atom ============================================================================== ==============================================================================