Element = Lattice = Model = Element: Ni Lattice: hcp Model: MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_000 Computed model cutoff of 4.5000000042096095 Angstroms Computed isolated atomic energy of 0.0 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)) Optimization terminated successfully. Current function value: -17.715464 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.4913719072937996, total energy = -17.715463975667387 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: -17.715464 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.491371910355519, total energy = -17.715463975667387 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: -17.715464 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.4913719145115465, total energy = -17.715463975667387 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: -17.715464 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.491371870040898, total energy = -17.715463975667365 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: -17.715464 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.4913718976080435, total energy = -17.715463975667387 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: -17.715464 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.49137188687455, total energy = -17.71546397566739 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: -17.715464 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.491371893323958, total energy = -17.71546397566739 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: -17.715464 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.4913719047326595, total energy = -17.715463975667383 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: -17.715464 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.491371905803682, total energy = -17.715463975667387 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: -17.715464 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.491371893836186, total energy = -17.715463975667383 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: -17.715464 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.491371908783913, total energy = -17.715463975667383 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: -17.715464 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.491371895000338, total energy = -17.71546397566739 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: -17.715464 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.491371897049248, total energy = -17.715463975667387 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: -17.715464 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.4913718841969974, total energy = -17.71546397566738 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: -17.715464 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.491371899301883, total energy = -17.715463975667394 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: -17.715464 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.491371899563818, total energy = -17.715463975667383 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: -17.715464 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4913718974683414, total energy = -17.715463975667394 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: -17.715464 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.491371901705861, total energy = -17.715463975667387 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: -17.715464 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4913719015545204, total energy = -17.71546397566739 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: -17.715464 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.4913718990923357, total energy = -17.715463975667397 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: -17.715464 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.491371892997994, total energy = -17.71546397566739 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: -17.715464 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4913718922529347, total energy = -17.71546397566739 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: -17.715464 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4913718942552805, total energy = -17.715463975667387 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: -17.715464 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.491371891438026, total energy = -17.715463975667394 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: -17.715464 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.491371887922286, total energy = -17.71546397566739 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: -17.715464 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.49137189872563, total energy = -17.715463975667387 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: -17.715464 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.4913718936382763, total energy = -17.715463975667387 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: -17.715464 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 2.4913718934258213, total energy = -17.71546397566739 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: -17.715464 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4913719054311465, total energy = -17.715463975667383 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: -17.715464 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.491371880844234, total energy = -17.715463975667387 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.4913719] Angstroms and c = 3.2547146198852928 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.717261 Iterations: 67 Function evaluations: 149 Results for this minimization: a = 2.4843924271967888, c = 4.091423415186121, total energy = -17.71726121811608 Attempting to perform relaxation using initial lattice constant guess of a = [2.4913719] Angstroms and c = 3.4581342836281235 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.717261 Iterations: 71 Function evaluations: 155 Results for this minimization: a = 2.4843924324116142, c = 4.091423401862958, total energy = -17.717261218116075 Attempting to perform relaxation using initial lattice constant guess of a = [2.4913719] Angstroms and c = 3.661553947370954 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.717261 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 2.4843924309663703, c = 4.091423401702897, total energy = -17.717261218116075 Attempting to perform relaxation using initial lattice constant guess of a = [2.4913719] Angstroms and c = 3.864973611113785 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.717261 Iterations: 66 Function evaluations: 143 Results for this minimization: a = 2.484392426757167, c = 4.091423364986966, total energy = -17.717261218116082 Attempting to perform relaxation using initial lattice constant guess of a = [2.4913719] Angstroms and c = 4.068393274856616 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.717261 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 2.48439242217982, c = 4.0914233751977545, total energy = -17.717261218116075 Attempting to perform relaxation using initial lattice constant guess of a = [2.4913719] Angstroms and c = 4.271812938599446 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.717261 Iterations: 66 Function evaluations: 139 Results for this minimization: a = 2.4843924275972324, c = 4.091423397480092, total energy = -17.717261218116075 Attempting to perform relaxation using initial lattice constant guess of a = [2.4913719] Angstroms and c = 4.4752326023422775 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.717261 Iterations: 67 Function evaluations: 146 Results for this minimization: a = 2.484392433340807, c = 4.0914233919494665, total energy = -17.717261218116075 Attempting to perform relaxation using initial lattice constant guess of a = [2.4913719] Angstroms and c = 4.678652266085107 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.717261 Iterations: 74 Function evaluations: 158 Results for this minimization: a = 2.4843924252231226, c = 4.091423402121107, total energy = -17.717261218116075 Attempting to perform relaxation using initial lattice constant guess of a = [2.4913719] Angstroms and c = 4.882071929827939 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.717261 Iterations: 74 Function evaluations: 155 Results for this minimization: a = 2.4843924198021208, c = 4.091423373210059, total energy = -17.71726121811608 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.484392426757167 Angstroms, c = 4.091423364986966 Angstroms, c/a = 1.646851 Total energy: -17.717261218116082 eV Cohesive energy: -4.429315304529021 eV/atom ============================================================================== ==============================================================================