Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 Computed model cutoff of 5.803252397179609 Angstroms Computed isolated atomic energy of -3.09700299259974e-11 eV for species Ni ============================================================================== ============================================================================== 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: -17.717086 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4779894284904014, total energy = -17.717085673998234 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: -17.717086 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 2.4779893800616266, total energy = -17.71708567399817 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: -17.717086 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.4779894409701226, total energy = -17.717085673998188 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: -17.717086 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4779894286533826, total energy = -17.717085673998195 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: -17.717086 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.477989422157407, total energy = -17.717085673998216 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: -17.717086 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.477989422040991, total energy = -17.717085673998216 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: -17.717086 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.477989425277337, total energy = -17.717085673998223 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: -17.717086 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.477989411260931, total energy = -17.71708567399819 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: -17.717086 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.477989426022393, total energy = -17.717085673998234 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: -17.717086 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.477989420949598, total energy = -17.717085673998223 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: -17.717086 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.477989406697452, total energy = -17.717085673998227 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.5 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 = 3.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.625 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 = 3.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -17.717086 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.4779894091188908, total energy = -17.71708567399819 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: -17.717086 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4779893943050366, total energy = -17.71708567399819 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: -17.717086 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.4779894201084955, total energy = -17.71708567399819 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: -17.717086 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.477989415545018, total energy = -17.717085673998202 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: -17.717086 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.477989398268979, total energy = -17.717085673998202 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)) Optimization terminated successfully. Current function value: 0.047743 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 5.215613051690163, total energy = 0.04774290633047428 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 6.25, total energy = 0.0 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: 0.047743 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 5.215613045915962, total energy = 0.04774290633047429 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: 0.000000 Iterations: 35 Function evaluations: 102 Results for this minimization: a = 6.037500000000001, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 5.9125, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 6.050000000000001, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 5.90625, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.0375000000000005, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 98 Results for this minimization: a = 5.875, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.47798943] Angstroms and c = 3.2372318334999406 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 67 Function evaluations: 143 Results for this minimization: a = 2.4831484895659495, c = 4.019865539675706, total energy = -17.718245849245253 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798943] Angstroms and c = 3.439558823093687 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 68 Function evaluations: 151 Results for this minimization: a = 2.4831485531349204, c = 4.0198654736065285, total energy = -17.71824584924528 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798943] Angstroms and c = 3.641885812687433 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 71 Function evaluations: 155 Results for this minimization: a = 2.4831484811263937, c = 4.019865561144471, total energy = -17.718245849245278 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798943] Angstroms and c = 3.8442128022811795 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 2.4831485167375007, c = 4.019865590800136, total energy = -17.718245849245278 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798943] Angstroms and c = 4.046539791874926 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 75 Function evaluations: 160 Results for this minimization: a = 2.4831485300519853, c = 4.019865441717238, total energy = -17.718245849245303 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798943] Angstroms and c = 4.2488667814686725 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.483148544231625, c = 4.019865464862642, total energy = -17.718245849245324 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798943] Angstroms and c = 4.451193771062418 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 73 Function evaluations: 151 Results for this minimization: a = 2.4831485109930673, c = 4.019865521784162, total energy = -17.718245849245267 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798943] Angstroms and c = 4.653520760656164 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 69 Function evaluations: 151 Results for this minimization: a = 2.483148532863988, c = 4.019865621852939, total energy = -17.718245849245275 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798943] Angstroms and c = 4.855847750249911 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 75 Function evaluations: 162 Results for this minimization: a = 2.4831484951936726, c = 4.019865629518405, total energy = -17.718245849245264 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.483148544231625 Angstroms, c = 4.019865464862642 Angstroms, c/a = 1.618858 Total energy: -17.718245849245324 eV Cohesive energy: -4.429561462311331 eV/atom ============================================================================== ==============================================================================