Element = Lattice = Model = Element: Pt Lattice: hcp Model: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_000 Computed model cutoff of 4.5000000042096095 Angstroms Computed isolated atomic energy of 0.0 eV for species Pt ============================================================================== ============================================================================== 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: -22.987560 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.7711560964584394, total energy = -22.987560187705007 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: -22.987560 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.771156103350222, total energy = -22.987560187705004 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: -22.987560 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.7711561024188995, total energy = -22.987560187705004 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: -22.987560 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.7711560994619577, total energy = -22.987560187705007 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: -22.987560 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.7711561128497157, total energy = -22.987560187705004 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: -22.987560 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.771156105771663, total energy = -22.987560187705004 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: -22.987560 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.771156094409525, total energy = -22.987560187705 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: -22.987560 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.7711561091127805, total energy = -22.987560187705007 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: -22.987560 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7711560964584376, total energy = -22.987560187705007 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: -22.987560 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.7711561065167194, total energy = -22.987560187705007 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: -22.987560 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7711560949683194, total energy = -22.987560187705004 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: -22.987560 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7711561042815434, total energy = -22.987560187705007 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: -22.987560 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7711561042815447, total energy = -22.98756018770501 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: -22.987560 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.771156103577232, total energy = -22.987560187705007 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: -22.987560 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.7711560986936092, total energy = -22.987560187705007 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: -22.987560 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.771156102837993, total energy = -22.987560187705004 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: -22.987560 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7711561078205693, total energy = -22.987560187705004 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: -22.987560 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.7711561042815447, total energy = -22.987560187705007 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: -22.987560 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7711561033502217, total energy = -22.987560187705004 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: -22.987560 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7711560966446993, total energy = -22.987560187705 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: -22.987560 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.771156111359595, total energy = -22.987560187705 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: -22.987560 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.771156109648289, total energy = -22.987560187705004 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: -22.987560 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.771156103350222, total energy = -22.987560187705004 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: -22.987560 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.7711561117786885, total energy = -22.987560187705 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: -22.987560 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.771156096458434, total energy = -22.987560187705004 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: -22.987560 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.771156108938159, total energy = -22.987560187705007 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: -22.987560 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7711561033502194, total energy = -22.987560187705007 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: -22.987560 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.771156099624932, total energy = -22.987560187705007 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: -22.987560 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.77115610837936, total energy = -22.987560187705004 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: -22.987560 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.7711561057716603, total energy = -22.987560187705007 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 3.6202231749806053 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 74 Function evaluations: 154 Results for this minimization: a = 2.7597257893611684, c = 4.563361480034061, total energy = -22.99071875015266 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 3.8464871234168934 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 67 Function evaluations: 146 Results for this minimization: a = 2.7597257999051275, c = 4.563361443783339, total energy = -22.990718750152663 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 4.072751071853181 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 67 Function evaluations: 144 Results for this minimization: a = 2.7597258066705823, c = 4.563361437169923, total energy = -22.99071875015266 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 4.2990150202894695 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 65 Function evaluations: 146 Results for this minimization: a = 2.759725793389741, c = 4.563361465742382, total energy = -22.990718750152663 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 4.5252789687257575 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 62 Function evaluations: 136 Results for this minimization: a = 2.7597257934302695, c = 4.563361466210155, total energy = -22.990718750152656 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 4.751542917162046 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 73 Function evaluations: 153 Results for this minimization: a = 2.7597258015236172, c = 4.563361426756163, total energy = -22.99071875015266 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 4.977806865598334 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 70 Function evaluations: 155 Results for this minimization: a = 2.7597258093750616, c = 4.563361427098286, total energy = -22.990718750152663 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 5.204070814034622 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.7597258120686328, c = 4.56336140823613, total energy = -22.990718750152656 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 5.43033476247091 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 78 Function evaluations: 166 Results for this minimization: a = 2.7597258027806806, c = 4.563361435263271, total energy = -22.99071875015266 Attempting to perform relaxation using initial lattice constant guess of a = [2.7711561] Angstroms and c = 5.656598710907198 = ([2.04124145] * a) Angstroms Optimization terminated successfully. Current function value: -22.990719 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 2.759725808939346, c = 4.563361403478739, total energy = -22.99071875015266 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.7597257999051275 Angstroms, c = 4.563361443783339 Angstroms, c/a = 1.653556 Total energy: -22.990718750152663 eV Cohesive energy: -5.747679687538166 eV/atom ============================================================================== ==============================================================================