Element = Lattice = Model = Element: C Lattice: hcp Model: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 eV for species C ============================================================================== ============================================================================== 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: -24.802772 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.060569983720782, total energy = -24.802771713071042 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: -24.802772 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.0605699838837603, total energy = -24.802771713071042 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: -24.802772 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.0605699932202697, total energy = -24.802771713071035 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: -24.802772 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.0605699762702017, total energy = -24.802771713071028 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: -24.802772 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.060569989681245, total energy = -24.80277171307104 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: -24.802772 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.060569979529829, total energy = -24.802771713071035 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: -24.802772 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.0605699827428907, total energy = -24.802771713071046 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: -24.802772 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.0605699805309996, total energy = -24.802771713071046 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: -24.802772 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.060569990426302, total energy = -24.80277171307104 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: -24.802772 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.060569991893135, total energy = -24.802771713071035 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: -24.802772 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.0605699807405466, total energy = -24.80277171307104 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: -24.802772 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.0605699833249678, total energy = -24.802771713071042 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: -24.802772 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.0605699997395277, total energy = -24.802771713071024 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: -24.802772 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.0605699941515923, total energy = -24.802771713071035 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: -24.802772 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.060569984465837, total energy = -24.80277171307104 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: -24.802772 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.0605699911713593, total energy = -24.80277171307104 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: -24.802772 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.0605699852108934, total energy = -24.80277171307105 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: -24.802772 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.0605699903535424, total energy = -24.802771713071042 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: -24.802772 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.0605699904262997, total energy = -24.80277171307104 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: -24.802772 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.0605699878651635, total energy = -24.80277171307104 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: -24.802772 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.060569983068852, total energy = -24.802771713071046 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: -24.802772 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.0605699847452317, total energy = -24.80277171307104 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: -24.802772 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.060569983237656, total energy = -24.802771713071042 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: -24.802772 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.0605699843727003, total energy = -24.802771713071046 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: -24.802772 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.060569983720778, total energy = -24.802771713071035 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.06056999] Angstroms and c = 2.691917356299183 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -24.804731 Iterations: 73 Function evaluations: 154 Results for this minimization: a = 2.0688107458500893, c = 3.338284887909522, total energy = -24.804731241616597 Attempting to perform relaxation using initial lattice constant guess of a = [2.06056999] Angstroms and c = 2.8601621910678823 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -24.804731 Iterations: 70 Function evaluations: 145 Results for this minimization: a = 2.0688107518618843, c = 3.338284875146677, total energy = -24.8047312416166 Attempting to perform relaxation using initial lattice constant guess of a = [2.06056999] Angstroms and c = 3.0284070258365814 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -24.804731 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.068810739562337, c = 3.3382848933384914, total energy = -24.804731241616597 Attempting to perform relaxation using initial lattice constant guess of a = [2.06056999] Angstroms and c = 3.1966518606052805 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -24.804731 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.0688107624323058, c = 3.338284870792302, total energy = -24.804731241616604 Attempting to perform relaxation using initial lattice constant guess of a = [2.06056999] Angstroms and c = 3.3648966953739796 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -24.804731 Iterations: 73 Function evaluations: 148 Results for this minimization: a = 2.068810742263464, c = 3.338284915181787, total energy = -24.804731241616604 Attempting to perform relaxation using initial lattice constant guess of a = [2.06056999] Angstroms and c = 3.5331415301426787 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -24.804731 Iterations: 68 Function evaluations: 143 Results for this minimization: a = 2.068810764460193, c = 3.3382848436180925, total energy = -24.804731241616597 Attempting to perform relaxation using initial lattice constant guess of a = [2.06056999] Angstroms and c = 3.701386364911378 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -24.804731 Iterations: 72 Function evaluations: 148 Results for this minimization: a = 2.068810744876819, c = 3.338284892988683, total energy = -24.804731241616597 Attempting to perform relaxation using initial lattice constant guess of a = [2.06056999] Angstroms and c = 3.869631199680077 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -24.804731 Iterations: 70 Function evaluations: 154 Results for this minimization: a = 2.0688107438864347, c = 3.3382849640378636, total energy = -24.804731241616587 Attempting to perform relaxation using initial lattice constant guess of a = [2.06056999] Angstroms and c = 4.037876034448776 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -24.804731 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.0688107413293735, c = 3.3382849172064564, total energy = -24.804731241616597 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.0688107624323058 Angstroms, c = 3.338284870792302 Angstroms, c/a = 1.613625 Total energy: -24.804731241616604 eV Cohesive energy: -6.201182810404151 eV/atom ============================================================================== ==============================================================================