Element = Lattice = Model = Element: Zr Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Zr__MO_380166217430_000 Computed model cutoff of 7.155368332937377 Angstroms Computed isolated atomic energy of 0.0 eV for species Zr ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.125 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 = 2.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.25 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 = 2.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.375 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 = 2.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -25.440004 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 3.1999752447009087, total energy = -25.440004162507197 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: -25.440004 Iterations: 42 Function evaluations: 89 Results for this minimization: a = 3.199975245067618, total energy = -25.44000416250726 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: -25.440004 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 3.199975209310653, total energy = -25.440004162507197 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: -25.440004 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 3.199975254625314, total energy = -25.44000416250725 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: -25.440004 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 3.1999752044677736, total energy = -25.440004162507186 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: -25.440004 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 3.1999752577394247, total energy = -25.440004162507208 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: -25.440004 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 3.199975265562534, total energy = -25.440004162507293 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: -25.440004 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.1999752704839923, total energy = -25.44000416250724 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: -25.440004 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 3.199975230032578, total energy = -25.440004162507194 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: -25.440004 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.1999751836061474, total energy = -25.440004162507194 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: -25.440004 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.1999752474948764, total energy = -25.440004162507293 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: -25.440004 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.1999752602569043, total energy = -25.440004162507257 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: -25.440004 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 3.1999752044677714, total energy = -25.44000416250721 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: -25.440004 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 3.1999752748757606, total energy = -25.440004162507165 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: -25.440004 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.1999752245843385, total energy = -25.440004162507286 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 4.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.625 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 = 4.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.75 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 = 4.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -25.440004 Iterations: 45 Function evaluations: 99 Results for this minimization: a = 3.1999752474948764, total energy = -25.440004162507293 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: -25.440004 Iterations: 44 Function evaluations: 94 Results for this minimization: a = 3.1999752138406583, total energy = -25.440004162507158 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: -25.440004 Iterations: 43 Function evaluations: 90 Results for this minimization: a = 3.1999752388335754, total energy = -25.440004162507204 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: -25.440004 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 3.199975246997203, total energy = -25.440004162507233 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: -25.440004 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 3.1999753117561305, total energy = -25.44000416250716 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... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 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 = 5.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 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 = 5.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 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 = 6.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 6.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 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 = 6.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.375 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 = 6.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.625 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 = 6.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.75 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 = 6.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.875 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 = 6.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. 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: 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 = [3.19997527] Angstroms and c = 4.180430181416162 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -25.440566 Iterations: 87 Function evaluations: 181 Results for this minimization: a = 3.2018199163755123, c = 5.205948893016377, total energy = -25.440566054203483 Attempting to perform relaxation using initial lattice constant guess of a = [3.19997527] Angstroms and c = 4.441707067754672 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -25.440210 Iterations: 72 Function evaluations: 161 Results for this minimization: a = 3.2082482397054233, c = 5.202242276589033, total energy = -25.440209527453973 Attempting to perform relaxation using initial lattice constant guess of a = [3.19997527] Angstroms and c = 4.702983954093182 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -25.440210 Iterations: 68 Function evaluations: 148 Results for this minimization: a = 3.208248193704856, c = 5.202242272573544, total energy = -25.440209527453902 Attempting to perform relaxation using initial lattice constant guess of a = [3.19997527] Angstroms and c = 4.964260840431692 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -25.440567 Iterations: 174 Function evaluations: 346 Results for this minimization: a = 3.2017414924753016, c = 5.206784856563592, total energy = -25.440567181519896 Attempting to perform relaxation using initial lattice constant guess of a = [3.19997527] Angstroms and c = 5.2255377267702015 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -25.440210 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 3.2082481894825543, c = 5.202242462498872, total energy = -25.440209527453955 Attempting to perform relaxation using initial lattice constant guess of a = [3.19997527] Angstroms and c = 5.486814613108711 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -25.440567 Iterations: 120 Function evaluations: 238 Results for this minimization: a = 3.201741477466417, c = 5.206785016543366, total energy = -25.440567181519988 Attempting to perform relaxation using initial lattice constant guess of a = [3.19997527] Angstroms and c = 5.748091499447221 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -25.440210 Iterations: 72 Function evaluations: 155 Results for this minimization: a = 3.2082482233248557, c = 5.202242354638408, total energy = -25.440209527453963 Attempting to perform relaxation using initial lattice constant guess of a = [3.19997527] Angstroms and c = 6.009368385785731 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -25.440210 Iterations: 74 Function evaluations: 158 Results for this minimization: a = 3.2082482175334297, c = 5.202242236535762, total energy = -25.440209527453955 Attempting to perform relaxation using initial lattice constant guess of a = [3.19997527] Angstroms and c = 6.2706452721242405 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -25.440567 Iterations: 110 Function evaluations: 219 Results for this minimization: a = 3.201741679990855, c = 5.206782857855729, total energy = -25.440567181511597 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.201741477466417 Angstroms, c = 5.206785016543366 Angstroms, c/a = 1.626235 Total energy: -25.440567181519988 eV Cohesive energy: -6.360141795379997 eV/atom ============================================================================== ==============================================================================