Element = Lattice = Model = Element: Ge Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 8.552630003355477 Angstroms Computed isolated atomic energy of 0.0 eV for species Ge ============================================================================== ============================================================================== 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: -89.989368 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.3341704756021535, total energy = -89.98936807287971 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: -89.989368 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.334170478838496, total energy = -89.98936807287981 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: -89.989368 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.33417047560215, total energy = -89.98936807287953 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: -89.989368 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.334170439839368, total energy = -89.98936807287932 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: -89.989368 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.3341704720631267, total energy = -89.98936807287996 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: -89.989368 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.334170455113054, total energy = -89.98936807287954 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: -89.989368 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.334170475928113, total energy = -89.98936807287961 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: -89.989368 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.334170481422916, total energy = -89.98936807287991 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: -89.989368 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.3341704851016427, total energy = -89.98936807287959 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: -89.989368 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.33417048585834, total energy = -89.98936807287936 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: -89.989368 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.3341704616555945, total energy = -89.98936807287923 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: -89.989368 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.3341704661259426, total energy = -89.9893680728797 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: -89.989368 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.33417047560215, total energy = -89.98936807287951 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: -89.989368 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.334170439094305, total energy = -89.98936807287939 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: -89.989368 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.3341704480350023, total energy = -89.98936807287944 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: -89.989368 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.3341704525053486, total energy = -89.9893680728797 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: -89.989368 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.334170439094304, total energy = -89.98936807287933 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: -89.989368 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.3341705089842435, total energy = -89.98936807287913 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: -89.989368 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.334170453902333, total energy = -89.98936807287951 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: -89.989368 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.334170465925126, total energy = -89.98936807287974 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: -89.989368 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.3341704759281123, total energy = -89.98936807287959 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: -89.989368 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.334170473070114, total energy = -89.98936807287974 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: -89.989368 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.334170481422916, total energy = -89.9893680728799 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: -89.989368 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.3341704725054977, total energy = -89.98936807288008 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: -89.989368 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.3341704398393626, total energy = -89.98936807287942 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: -89.989368 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.3341704479389613, total energy = -89.98936807287927 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: -89.989368 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 2.3341704857593832, total energy = -89.98936807287929 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: -89.989368 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.334170482121408, total energy = -89.9893680728798 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: -89.989368 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 2.334170461655589, total energy = -89.98936807287919 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: -89.989368 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.334170452505348, total energy = -89.98936807287976 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: -89.989368 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.3341704661259444, total energy = -89.98936807287967 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: -89.989368 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.33417045390233, total energy = -89.98936807287963 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.33417047560215, total energy = -89.98936807287951 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.3341704852544303, total energy = -89.98936807287951 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.3341704390943034, total energy = -89.9893680728793 Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.334170459420422, total energy = -89.98936807287974 Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.3341704480349987, total energy = -89.9893680728795 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.334170493297279, total energy = -89.98936807287966 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.3341704525053433, total energy = -89.98936807287991 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.334170472063122, total energy = -89.98936807287986 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.3341704368591225, total energy = -89.98936807287924 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 43 Function evaluations: 91 Results for this minimization: a = 2.334170482284384, total energy = -89.98936807287951 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.3341705089842435, total energy = -89.98936807287907 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.334170463297048, total energy = -89.98936807287947 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.334170455113046, total energy = -89.98936807287984 Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.334170468035145, total energy = -89.9893680728797 Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.334170465846542, total energy = -89.98936807287971 Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.989368 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.3341704842750914, total energy = -89.98936807287961 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.7000000000000028 Angstroms and c = -1.143095213298821 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.7125000000000128 Angstroms and c = -1.1635076278220304 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.7250000000000156 Angstroms and c = -1.1839200423452283 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.7375000000000078 Angstroms and c = -1.2043324568684086 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.75 Angstroms and c = -1.224744871391589 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.7624999999999922 Angstroms and c = -1.2451572859147695 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.7750000000000234 Angstroms and c = -1.2655697004380135 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.7875000000000156 Angstroms and c = -1.285982114961194 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.8000000000000078 Angstroms and c = -1.3063945294843744 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.8125 Angstroms and c = -1.3268069440075547 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.8249999999999922 Angstroms and c = -1.3472193585307353 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.8375000000000234 Angstroms and c = -1.3676317730539793 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.8500000000000156 Angstroms and c = -1.3880441875771599 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.8625000000000078 Angstroms and c = -1.4084566021003402 Angstroms; the model cutoff was estimated to be 8.552630003355477 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.33417047] Angstroms and c = 3.04934753616511 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -89.989368 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.3341549462664277, c = 3.8117351014220606, total energy = -89.98936822790114 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417047] Angstroms and c = 3.2399317571754294 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -89.989368 Iterations: 69 Function evaluations: 152 Results for this minimization: a = 2.3341549493345135, c = 3.8117351282967844, total energy = -89.98936822790131 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417047] Angstroms and c = 3.4305159781857486 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -89.989368 Iterations: 75 Function evaluations: 160 Results for this minimization: a = 2.334154944857911, c = 3.8117351019070718, total energy = -89.98936822790145 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417047] Angstroms and c = 3.621100199196068 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -89.989368 Iterations: 67 Function evaluations: 140 Results for this minimization: a = 2.334154941009899, c = 3.8117350950644373, total energy = -89.98936822790124 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417047] Angstroms and c = 3.811684420206387 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -89.989368 Iterations: 70 Function evaluations: 145 Results for this minimization: a = 2.3341549281996845, c = 3.8117351460885414, total energy = -89.98936822790112 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417047] Angstroms and c = 4.002268641216706 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -89.989368 Iterations: 76 Function evaluations: 153 Results for this minimization: a = 2.3341549552976524, c = 3.811735156168165, total energy = -89.98936822790128 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417047] Angstroms and c = 4.192852862227026 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -89.989368 Iterations: 71 Function evaluations: 149 Results for this minimization: a = 2.3341549712773157, c = 3.8117351729257822, total energy = -89.9893682279012 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417047] Angstroms and c = 4.383437083237345 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -89.989368 Iterations: 74 Function evaluations: 150 Results for this minimization: a = 2.334154973424222, c = 3.8117350723490153, total energy = -89.9893682279014 Attempting to perform relaxation using initial lattice constant guess of a = [2.33417047] Angstroms and c = 4.574021304247664 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -89.989368 Iterations: 76 Function evaluations: 163 Results for this minimization: a = 2.334154956984373, c = 3.811735114651481, total energy = -89.98936822790147 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.334154956984373 Angstroms, c = 3.811735114651481 Angstroms, c/a = 1.633026 Total energy: -89.98936822790147 eV Cohesive energy: -22.497342056975366 eV/atom ============================================================================== ==============================================================================