Element = Lattice = Model = Element: Zr Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Zr__MO_103270551167_005 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: -25.440008 Iterations: 44 Function evaluations: 88 Results for this minimization: a = 3.1999779969919473, total energy = -25.440007675762395 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: -25.440008 Iterations: 50 Function evaluations: 101 Results for this minimization: a = 3.1999779970297846, total energy = -25.44000767576249 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: -25.440008 Iterations: 48 Function evaluations: 97 Results for this minimization: a = 3.1999779968522497, total energy = -25.440007675762292 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: -25.440008 Iterations: 44 Function evaluations: 89 Results for this minimization: a = 3.199977996974484, total energy = -25.440007675762253 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: -25.440008 Iterations: 44 Function evaluations: 89 Results for this minimization: a = 3.1999779970385127, total energy = -25.440007675762377 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: -25.440008 Iterations: 41 Function evaluations: 82 Results for this minimization: a = 3.1999779969919473, total energy = -25.44000767576238 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: -25.440008 Iterations: 40 Function evaluations: 80 Results for this minimization: a = 3.199977997021051, total energy = -25.440007675762327 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: -25.440008 Iterations: 44 Function evaluations: 88 Results for this minimization: a = 3.199977996907546, total energy = -25.440007675762445 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: -25.440008 Iterations: 44 Function evaluations: 89 Results for this minimization: a = 3.199977996968663, total energy = -25.440007675762264 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: -25.440008 Iterations: 47 Function evaluations: 94 Results for this minimization: a = 3.1999779968638906, total energy = -25.440007675762303 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: -25.440008 Iterations: 41 Function evaluations: 82 Results for this minimization: a = 3.199977997021051, total energy = -25.440007675762327 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: -25.440008 Iterations: 46 Function evaluations: 92 Results for this minimization: a = 3.1999779966863553, total energy = -25.44000767576219 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: -25.440008 Iterations: 47 Function evaluations: 94 Results for this minimization: a = 3.1999779970385114, total energy = -25.440007675762377 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: -25.440008 Iterations: 50 Function evaluations: 101 Results for this minimization: a = 3.1999779968202358, total energy = -25.440007675762242 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: -25.440008 Iterations: 43 Function evaluations: 86 Results for this minimization: a = 3.1999779969511986, total energy = -25.44000767576233 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: -25.440008 Iterations: 47 Function evaluations: 96 Results for this minimization: a = 3.1999779969919473, total energy = -25.44000767576241 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: -25.440008 Iterations: 51 Function evaluations: 103 Results for this minimization: a = 3.1999779967547464, total energy = -25.440007675762338 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: -25.440008 Iterations: 52 Function evaluations: 105 Results for this minimization: a = 3.199977997029782, total energy = -25.440007675762498 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: -25.440008 Iterations: 46 Function evaluations: 92 Results for this minimization: a = 3.199977997090902, total energy = -25.44000767576242 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: -25.440008 Iterations: 51 Function evaluations: 103 Results for this minimization: a = 3.1999779968522444, total energy = -25.44000767576223 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 = [3.199978] Angstroms and c = 4.180433749790033 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -25.440568 Iterations: 139 Function evaluations: 282 Results for this minimization: a = 3.201746124163989, c = 5.206735453913295, total energy = -25.440568146435727 Attempting to perform relaxation using initial lattice constant guess of a = [3.199978] Angstroms and c = 4.441710859151909 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -25.440212 Iterations: 68 Function evaluations: 156 Results for this minimization: a = 3.2082312868234606, c = 5.2022052468132465, total energy = -25.440211583718337 Attempting to perform relaxation using initial lattice constant guess of a = [3.199978] Angstroms and c = 4.702987968513786 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -25.440212 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 3.2082312710506242, c = 5.202205512544089, total energy = -25.440211583718288 Attempting to perform relaxation using initial lattice constant guess of a = [3.199978] Angstroms and c = 4.9642650778756625 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -25.440568 Iterations: 113 Function evaluations: 232 Results for this minimization: a = 3.201746118603574, c = 5.206735513182358, total energy = -25.44056814643579 Attempting to perform relaxation using initial lattice constant guess of a = [3.199978] Angstroms and c = 5.225542187237539 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -25.440212 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 3.2082312571154485, c = 5.202205361047175, total energy = -25.44021158371834 Attempting to perform relaxation using initial lattice constant guess of a = [3.199978] Angstroms and c = 5.486819296599416 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -25.440568 Iterations: 115 Function evaluations: 225 Results for this minimization: a = 3.2017461035363066, c = 5.206735673779404, total energy = -25.440568146435723 Attempting to perform relaxation using initial lattice constant guess of a = [3.199978] Angstroms and c = 5.7480964059612925 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -25.440212 Iterations: 70 Function evaluations: 154 Results for this minimization: a = 3.20823125358726, c = 5.20220542174669, total energy = -25.440211583718348 Attempting to perform relaxation using initial lattice constant guess of a = [3.199978] Angstroms and c = 6.009373515323169 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -25.440212 Iterations: 67 Function evaluations: 148 Results for this minimization: a = 3.2082312085603313, c = 5.202205501315159, total energy = -25.440211583718256 Attempting to perform relaxation using initial lattice constant guess of a = [3.199978] Angstroms and c = 6.270650624685046 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -25.440568 Iterations: 121 Function evaluations: 252 Results for this minimization: a = 3.2017461034569927, c = 5.206735674624801, total energy = -25.440568146435755 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.201746118603574 Angstroms, c = 5.206735513182358 Angstroms, c/a = 1.626217 Total energy: -25.44056814643579 eV Cohesive energy: -6.360142036608948 eV/atom ============================================================================== ==============================================================================