Element = Lattice = Model = Element: Si Lattice: hcp Model: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 Computed model cutoff of 4.499999959208102 Angstroms Computed isolated atomic energy of 0.0 eV for species Si ============================================================================== ============================================================================== 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: -15.684015 Iterations: 42 Function evaluations: 86 Results for this minimization: a = 2.8314971289597497, total energy = -15.684014704273384 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: -15.684015 Iterations: 42 Function evaluations: 88 Results for this minimization: a = 2.8314971304964285, total energy = -15.684014704273379 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: -15.684015 Iterations: 41 Function evaluations: 84 Results for this minimization: a = 2.8314971299842, total energy = -15.684014704273388 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: -15.684015 Iterations: 39 Function evaluations: 79 Results for this minimization: a = 2.831497130059877, total energy = -15.684014704273382 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: -15.684015 Iterations: 44 Function evaluations: 91 Results for this minimization: a = 2.8314971290994473, total energy = -15.684014704273388 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: -15.684015 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.8314971279352914, total energy = -15.684014704273382 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: -15.684015 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.831497126910836, total energy = -15.684014704273377 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: -15.684015 Iterations: 37 Function evaluations: 75 Results for this minimization: a = 2.8314971305662766, total energy = -15.684014704273377 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: -15.684015 Iterations: 39 Function evaluations: 79 Results for this minimization: a = 2.8314971279352927, total energy = -15.68401470427338 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: -15.684015 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8314971290994433, total energy = -15.68401470427338 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: -15.684015 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.831497130496429, total energy = -15.68401470427338 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: -15.684015 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8314971313578985, total energy = -15.684014704273377 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: -15.684015 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.8314971299842, total energy = -15.68401470427338 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: -15.684015 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8314971304353085, total energy = -15.684014704273379 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: -15.684015 Iterations: 33 Function evaluations: 67 Results for this minimization: a = 2.831497129547642, total energy = -15.684014704273386 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: -15.684015 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.83149712816812, total energy = -15.684014704273382 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: -15.684015 Iterations: 35 Function evaluations: 71 Results for this minimization: a = 2.831497128959745, total energy = -15.684014704273388 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: -15.684015 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.831497128936462, total energy = -15.684014704273375 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: -15.684015 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.8314971279352896, total energy = -15.684014704273382 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: -15.684015 Iterations: 35 Function evaluations: 71 Results for this minimization: a = 2.8314971304178473, total energy = -15.684014704273382 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: -15.684015 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.831497129029592, total energy = -15.684014704273388 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: -0.446214 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.8936046123504644, total energy = -0.44621412133749155 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: -0.446214 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.8936046101152897, total energy = -0.44621412133749155 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: -0.446214 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.893604610860348, total energy = -0.44621412133749155 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: -0.446214 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.8936046123504644, total energy = -0.44621412133749155 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: -0.446214 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.893604616820812, total energy = -0.44621412133749155 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: -15.684015 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 2.8314971290994397, total energy = -15.68401470427338 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: -15.684015 Iterations: 39 Function evaluations: 80 Results for this minimization: a = 2.8314971272775438, total energy = -15.684014704273373 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 4.7250000000000005, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.83149713] Angstroms and c = 3.6990523608620296 = ([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 = 4.5 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 = [2.83149713] Angstroms and c = 3.9302431334159063 = ([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 = 4.5 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 = [2.83149713] Angstroms and c = 4.161433905969783 = ([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 = 4.5 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 = [2.83149713] Angstroms and c = 4.39262467852366 = ([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 = 4.5 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 = [2.83149713] Angstroms and c = 4.623815451077537 = ([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 = 4.5 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 = [2.83149713] Angstroms and c = 4.855006223631413 = ([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 = 4.5 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 = [2.83149713] Angstroms and c = 5.08619699618529 = ([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 = 4.5 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 = [2.83149713] Angstroms and c = 5.317387768739167 = ([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 = 4.5 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 = [2.83149713] Angstroms and c = 5.548578541293043 = ([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 = 4.5 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 = [2.83149713] Angstroms, c = [4.62381545] Angstroms, c/a = 1.632993 Total energy: -15.684014704273388 eV Cohesive energy: -3.921003676068347 eV/atom ============================================================================== ==============================================================================