Element = Lattice = Model = Element: N Lattice: hcp Model: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_001 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 eV for species N ============================================================================== ============================================================================== 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 4.150000000000007, total energy = 0.0 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: 0.000000 Iterations: 41 Function evaluations: 116 Results for this minimization: a = 4.668749999999999, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 4.1875, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 4.606250000000014, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 5.025000000000008, total energy = 0.0 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 4.143750000000003, total energy = 0.0 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 4.4624999999999995, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 108 Results for this minimization: a = 4.03125, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 108 Results for this minimization: a = 4.300000000000005, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 108 Results for this minimization: a = 4.568750000000002, total energy = 0.0 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 4.8374999999999995, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 109 Results for this minimization: a = 4.1562499999999964, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 109 Results for this minimization: a = 4.375, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 4.068750000000003, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 4.262500000000006, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 4.456250000000001, total energy = 0.0 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 4.0500000000000025, total energy = 0.0 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 4.21875, total energy = 0.0 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: 0.000000 Iterations: 35 Function evaluations: 101 Results for this minimization: a = 4.062500000000002, total energy = 0.0 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: 0.000000 Iterations: 35 Function evaluations: 101 Results for this minimization: a = 4.218750000000003, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 4.025, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 4.168750000000001, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 96 Results for this minimization: a = 4.125, total energy = 0.0 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: 0.000000 Iterations: 32 Function evaluations: 94 Results for this minimization: a = 4.0687500000000005, total energy = 0.0 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: -0.000305 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 3.9995493491180243, total energy = -0.00030452097718956453 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.99954935] Angstroms and c = 5.224989390090527 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -0.048624 Iterations: 107 Function evaluations: 209 Results for this minimization: a = 3.999995798369505, c = 6.516429925489595, total energy = -0.04862422791563447 Attempting to perform relaxation using initial lattice constant guess of a = [3.99954935] Angstroms and c = 5.551551226971185 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -0.048624 Iterations: 105 Function evaluations: 212 Results for this minimization: a = 3.9999957983457035, c = 6.516429925488714, total energy = -0.04862422791563441 Attempting to perform relaxation using initial lattice constant guess of a = [3.99954935] Angstroms and c = 5.878113063851843 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: 0.000000 Iterations: 36 Function evaluations: 136 Results for this minimization: a = 4.299515550301875, c = 6.31897154364073, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = [3.99954935] Angstroms and c = 6.204674900732501 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -0.048624 Iterations: 80 Function evaluations: 163 Results for this minimization: a = 3.999995798374712, c = 6.51642992524783, total energy = -0.04862422791563442 Attempting to perform relaxation using initial lattice constant guess of a = [3.99954935] Angstroms and c = 6.531236737613159 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -0.048872 Iterations: 92 Function evaluations: 224 Results for this minimization: a = 3.9936312408897496, c = 6.8220496419246, total energy = -0.048871808316725524 Attempting to perform relaxation using initial lattice constant guess of a = [3.99954935] Angstroms and c = 6.857798574493817 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -0.048872 Iterations: 95 Function evaluations: 223 Results for this minimization: a = 3.993631240765014, c = 7.046754230524295, total energy = -0.04887180831672547 Attempting to perform relaxation using initial lattice constant guess of a = [3.99954935] Angstroms and c = 7.184360411374475 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -0.048872 Iterations: 93 Function evaluations: 218 Results for this minimization: a = 3.9936312410032384, c = 7.51521706906029, total energy = -0.04887180831672548 Attempting to perform relaxation using initial lattice constant guess of a = [3.99954935] Angstroms and c = 7.510922248255133 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -0.048872 Iterations: 100 Function evaluations: 231 Results for this minimization: a = 3.993631240825788, c = 7.6968279906735875, total energy = -0.04887180831672544 Attempting to perform relaxation using initial lattice constant guess of a = [3.99954935] Angstroms and c = 7.837484085135791 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -0.048872 Iterations: 83 Function evaluations: 217 Results for this minimization: a = 3.9936312408167898, c = 8.204502788499397, total energy = -0.04887180831672544