Element = Lattice = Model = Element: Cu Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_004 Computed model cutoff of 8.459649998880959 Angstroms Computed isolated atomic energy of 0.0 eV for species Cu ============================================================================== ============================================================================== 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: -13.977099 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5546499610878555, total energy = -13.977098645809516 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: -13.977099 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.554649953334593, total energy = -13.977098645809553 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: -13.977099 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5546499468619004, total energy = -13.977098645809573 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: -13.977099 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.554649953544144, total energy = -13.97709864580956 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: -13.977099 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.5546499345451625, total energy = -13.977098645809534 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: -13.977099 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5546499392250572, total energy = -13.977098645809507 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: -13.977099 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5546499412041164, total energy = -13.97709864580952 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: -13.977099 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5546499714255333, total energy = -13.977098645809539 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: -13.977099 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.554649936500938, total energy = -13.977098645809532 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: -13.977099 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.554649938736111, total energy = -13.977098645809553 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: -13.977099 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.554649953334593, total energy = -13.97709864580955 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: -13.977099 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5546499555930486, total energy = -13.977098645809564 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: -13.977099 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.5546499468619004, total energy = -13.977098645809575 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: -13.977099 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5546499659772963, total energy = -13.977098645809512 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: -13.977099 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5546499494463193, total energy = -13.977098645809553 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: -13.977099 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.55464995461516, total energy = -13.977098645809553 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: -13.977099 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.554649985954164, total energy = -13.977098645809509 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: -13.977099 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5546499714255333, total energy = -13.977098645809534 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: -13.977099 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5546499366522752, total energy = -13.977098645809551 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: -13.977099 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.554649953544139, total energy = -13.977098645809544 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: -13.977099 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.5546499441377817, total energy = -13.97709864580954 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: -13.977099 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5546499818708956, total energy = -13.977098645809532 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: -13.977099 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5546499714255333, total energy = -13.977098645809532 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: -13.977099 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.554649950028393, total energy = -13.97709864580957 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: -13.977099 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.554649960994719, total energy = -13.977098645809491 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: -13.977099 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5546499527758, total energy = -13.977098645809551 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: -13.977099 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.554649911820885, total energy = -13.977098645809502 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: -13.977099 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.554649966303259, total energy = -13.977098645809535 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: -13.977099 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5546499534393625, total energy = -13.977098645809566 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: -13.977099 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5546499538089837, total energy = -13.97709864580955 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: -13.977099 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5546499564778067, total energy = -13.977098645809566 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: -13.977099 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.554649965558197, total energy = -13.977098645809509 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: -13.977099 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5546499574556947, total energy = -13.977098645809528 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: -13.977099 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5546499570831607, total energy = -13.977098645809544 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: -13.977099 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.554649994336067, total energy = -13.977098645809496 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: -13.977099 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.5546499708201753, total energy = -13.977098645809596 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: -13.977099 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.554649955593045, total energy = -13.977098645809539 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: -13.977099 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.554649925674312, total energy = -13.97709864580951 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: -13.977099 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5546499364077984, total energy = -13.977098645809532 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: -13.977099 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.5546499368676425, total energy = -13.977098645809532 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: -13.977099 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.5546499853953635, total energy = -13.977098645809518 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: -13.977099 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.554649915453042, total energy = -13.977098645809516 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: -13.977099 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5546499714255333, total energy = -13.977098645809518 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: -13.977099 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.5546499304240555, total energy = -13.977098645809496 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: -13.977099 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5546499375603093, total energy = -13.977098645809551 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: -13.977099 Iterations: 42 Function evaluations: 91 Results for this minimization: a = 2.5546499633113764, total energy = -13.977098645809535 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: -13.977099 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5546499535441356, total energy = -13.97709864580953 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: -13.977099 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 2.5546499607153237, total energy = -13.977098645809571 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.977099 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.554649946012067, total energy = -13.977098645809598 Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.977099 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5546499757212513, total energy = -13.977098645809555 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 8.459649998880959 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 8.459649998880959 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 8.459649998880959 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 8.459649998880959 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 8.459649998880959 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 8.459649998880959 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 8.459649998880959 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 8.459649998880959 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 8.459649998880959 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 8.459649998880959 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 8.459649998880959 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 = [2.55464995] Angstroms and c = 3.337380714217684 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -13.977099 Iterations: 65 Function evaluations: 142 Results for this minimization: a = 2.55453610796864, c = 4.17209711039731, total energy = -13.977099074579368 Attempting to perform relaxation using initial lattice constant guess of a = [2.55464995] Angstroms and c = 3.5459670088562896 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -13.977099 Iterations: 72 Function evaluations: 155 Results for this minimization: a = 2.554536154698698, c = 4.172096898393436, total energy = -13.977099074579328 Attempting to perform relaxation using initial lattice constant guess of a = [2.55464995] Angstroms and c = 3.754553303494895 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -13.977099 Iterations: 80 Function evaluations: 165 Results for this minimization: a = 2.5545361090196295, c = 4.172096986930292, total energy = -13.977099074579389 Attempting to perform relaxation using initial lattice constant guess of a = [2.55464995] Angstroms and c = 3.9631395981335005 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -13.977099 Iterations: 69 Function evaluations: 144 Results for this minimization: a = 2.554536124429388, c = 4.172097032785462, total energy = -13.977099074579373 Attempting to perform relaxation using initial lattice constant guess of a = [2.55464995] Angstroms and c = 4.1717258927721055 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -13.977099 Iterations: 64 Function evaluations: 143 Results for this minimization: a = 2.554536126517851, c = 4.172096960948275, total energy = -13.977099074579359 Attempting to perform relaxation using initial lattice constant guess of a = [2.55464995] Angstroms and c = 4.380312187410711 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -13.977099 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.5545361387913017, c = 4.172096998545641, total energy = -13.977099074579408 Attempting to perform relaxation using initial lattice constant guess of a = [2.55464995] Angstroms and c = 4.588898482049316 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -13.977099 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.554536147582363, c = 4.172097112368438, total energy = -13.977099074579346 Attempting to perform relaxation using initial lattice constant guess of a = [2.55464995] Angstroms and c = 4.797484776687922 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -13.977099 Iterations: 70 Function evaluations: 145 Results for this minimization: a = 2.5545361114945075, c = 4.172097025035346, total energy = -13.97709907457935 Attempting to perform relaxation using initial lattice constant guess of a = [2.55464995] Angstroms and c = 5.006071071326527 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -13.977099 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.5545361265890505, c = 4.172097020685522, total energy = -13.977099074579376 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.5545361387913017 Angstroms, c = 4.172096998545641 Angstroms, c/a = 1.633211 Total energy: -13.977099074579408 eV Cohesive energy: -3.494274768644852 eV/atom ============================================================================== ==============================================================================