Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000 Computed model cutoff of 5.550000004470357 Angstroms Computed isolated atomic energy of 0.0 eV for species Au ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 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 = 1.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 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 = 1.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 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 = 1.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 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 = 1.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 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 = 1.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 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 = 1.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 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 = 1.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -15.715730 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.88439380936325, total energy = -15.715729831684872 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: -15.715730 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8843938496196655, total energy = -15.715729831684838 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: -15.715730 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.884393809735776, total energy = -15.715729831684841 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: -15.715730 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8843938522040826, total energy = -15.715729831684902 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: -15.715730 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.884393841959536, total energy = -15.715729831684875 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: -15.715730 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8843938509467995, total energy = -15.715729831684799 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: -15.715730 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.8843938528210864, total energy = -15.71572983168489 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: -15.715730 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.8843938474659803, total energy = -15.715729831684861 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: -15.715730 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.884393841587007, total energy = -15.715729831684852 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: -15.715730 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8843938282807358, total energy = -15.715729831684834 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: -15.715730 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8843938097357746, total energy = -15.71572983168483 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: -15.715730 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.88439381099306, total energy = -15.7157298316849 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: -15.715730 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.884393808245658, total energy = -15.715729831684854 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: -15.715730 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8843938285950563, total energy = -15.71572983168489 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: -15.715730 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.884393829590408, total energy = -15.71572983168486 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: -15.715730 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8843938231904724, total energy = -15.715729831684872 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: -15.715730 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.88439380787313, total energy = -15.715729831684879 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: -15.715730 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8843938427045948, total energy = -15.715729831684886 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: -15.715730 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.884393849619662, total energy = -15.715729831684817 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: -15.715730 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.884393867570907, total energy = -15.715729831684852 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: -15.715730 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.884393809526224, total energy = -15.715729831684829 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: -15.715730 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.88439379762858, total energy = -15.715729831684907 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: -15.715730 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.8843938522040853, total energy = -15.715729831684868 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: -15.715730 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8843938170000882, total energy = -15.71572983168489 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: -15.715730 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.884393841959536, total energy = -15.7157298316849 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 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 = 5.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.25 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 = 5.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 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 = 5.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 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 = 5.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.8843938] Angstroms and c = 3.7681562781005997 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.715784 Iterations: 77 Function evaluations: 160 Results for this minimization: a = 2.886388194771008, c = 4.703694728011051, total energy = -15.715783586317919 Attempting to perform relaxation using initial lattice constant guess of a = [2.8843938] Angstroms and c = 4.0036660454818875 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.715784 Iterations: 74 Function evaluations: 155 Results for this minimization: a = 2.8863881838522714, c = 4.703694787067781, total energy = -15.715783586317894 Attempting to perform relaxation using initial lattice constant guess of a = [2.8843938] Angstroms and c = 4.239175812863175 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.715784 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.886388144111906, c = 4.703694883908042, total energy = -15.715783586317933 Attempting to perform relaxation using initial lattice constant guess of a = [2.8843938] Angstroms and c = 4.474685580244463 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.715784 Iterations: 64 Function evaluations: 143 Results for this minimization: a = 2.8863881620741965, c = 4.703694695489242, total energy = -15.71578358631792 Attempting to perform relaxation using initial lattice constant guess of a = [2.8843938] Angstroms and c = 4.710195347625751 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.715784 Iterations: 65 Function evaluations: 146 Results for this minimization: a = 2.886388182985838, c = 4.703694613811223, total energy = -15.715783586317912 Attempting to perform relaxation using initial lattice constant guess of a = [2.8843938] Angstroms and c = 4.945705115007039 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.715784 Iterations: 65 Function evaluations: 140 Results for this minimization: a = 2.88638815066424, c = 4.703694751731887, total energy = -15.715783586317881 Attempting to perform relaxation using initial lattice constant guess of a = [2.8843938] Angstroms and c = 5.181214882388327 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.715784 Iterations: 77 Function evaluations: 159 Results for this minimization: a = 2.8863881462540584, c = 4.703694867885762, total energy = -15.715783586317922 Attempting to perform relaxation using initial lattice constant guess of a = [2.8843938] Angstroms and c = 5.416724649769614 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.715784 Iterations: 73 Function evaluations: 156 Results for this minimization: a = 2.886388175018304, c = 4.703694924430949, total energy = -15.715783586317855 Attempting to perform relaxation using initial lattice constant guess of a = [2.8843938] Angstroms and c = 5.652234417150902 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.715784 Iterations: 76 Function evaluations: 162 Results for this minimization: a = 2.88638814521385, c = 4.703694907678023, total energy = -15.715783586317905 Attempting to perform relaxation using initial lattice constant guess of a = [2.8843938] Angstroms and c = 5.88774418453219 = ([2.04124145] * a) Angstroms Optimization terminated successfully. Current function value: -15.715784 Iterations: 77 Function evaluations: 160 Results for this minimization: a = 2.8863881876487945, c = 4.703694678657512, total energy = -15.715783586317906 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.886388144111906 Angstroms, c = 4.703694883908042 Angstroms, c/a = 1.629613 Total energy: -15.715783586317933 eV Cohesive energy: -3.9289458965794832 eV/atom ============================================================================== ==============================================================================