Element = Lattice = Model = Element: N Lattice: hcp Model: Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_003 Computed model cutoff of 2.400000000186299 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: -4.911747 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.1638020932674427, total energy = -4.9117474415971785 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: -4.911747 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.1638020969927307, total energy = -4.911747441597179 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: -4.911747 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.1638020931277424, total energy = -4.9117474415971785 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: -4.911747 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.1638020942918983, total energy = -4.9117474415971785 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: -4.911747 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.1638020947575587, total energy = -4.91174744159718 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: -4.911747 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.1638020954094843, total energy = -4.911747441597179 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: -4.911747 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.1638020958285775, total energy = -4.911747441597181 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: -4.911747 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 2.163802095456049, total energy = -4.91174744159718 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: -4.911747 Iterations: 32 Function evaluations: 66 Results for this minimization: a = 2.163802096154541, total energy = -4.911747441597179 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: -4.911747 Iterations: 31 Function evaluations: 66 Results for this minimization: a = 2.1638020992279055, total energy = -4.911747441597178 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: -4.911747 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.1638020967831832, total energy = -4.9117474415971785 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: -4.911747 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.163802095362917, total energy = -4.911747441597179 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: -4.911747 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.1638020956888795, total energy = -4.911747441597179 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: 32 Function evaluations: 95 Results for this minimization: a = 2.625, 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: 32 Function evaluations: 95 Results for this minimization: a = 2.75, 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: 32 Function evaluations: 95 Results for this minimization: a = 2.875, 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: 32 Function evaluations: 95 Results for this minimization: a = 3.0, 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: 32 Function evaluations: 95 Results for this minimization: a = 3.125, 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: 32 Function evaluations: 95 Results for this minimization: a = 3.25, 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: 32 Function evaluations: 95 Results for this minimization: a = 3.375, 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: 32 Function evaluations: 95 Results for this minimization: a = 3.5, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.1638021] Angstroms and c = 2.8267792208772504 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -6.776342 Iterations: 86 Function evaluations: 176 Results for this minimization: a = 2.6941185983941085, c = 2.376838651408066, total energy = -6.7763423519442325 Attempting to perform relaxation using initial lattice constant guess of a = [2.1638021] Angstroms and c = 3.0034529221820785 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -6.776342 Iterations: 75 Function evaluations: 156 Results for this minimization: a = 2.6941186054105897, c = 2.3768386518032125, total energy = -6.776342351944233 Attempting to perform relaxation using initial lattice constant guess of a = [2.1638021] Angstroms and c = 3.1801266234869066 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -6.776342 Iterations: 81 Function evaluations: 160 Results for this minimization: a = 2.6941186118695075, c = 2.376838650406971, total energy = -6.77634235194423 Attempting to perform relaxation using initial lattice constant guess of a = [2.1638021] Angstroms and c = 3.3568003247917346 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -6.776342 Iterations: 77 Function evaluations: 161 Results for this minimization: a = 2.694118618205934, c = 2.3768386472652727, total energy = -6.776342351944231 Attempting to perform relaxation using initial lattice constant guess of a = [2.1638021] Angstroms and c = 3.5334740260965627 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -5.650580 Iterations: 89 Function evaluations: 201 Results for this minimization: a = 1.9663452762283402, c = 4.282664487253202, total energy = -5.6505796437016755 Attempting to perform relaxation using initial lattice constant guess of a = [2.1638021] Angstroms and c = 3.7101477274013908 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -5.650580 Iterations: 88 Function evaluations: 193 Results for this minimization: a = 1.9663452812181572, c = 4.4291352358015885, total energy = -5.650579643701676 Attempting to perform relaxation using initial lattice constant guess of a = [2.1638021] Angstroms and c = 3.886821428706219 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -5.650580 Iterations: 104 Function evaluations: 233 Results for this minimization: a = 1.9663452766315643, c = 4.462041710380253, total energy = -5.650579643701676 Attempting to perform relaxation using initial lattice constant guess of a = [2.1638021] Angstroms and c = 4.063495130011047 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -5.650580 Iterations: 86 Function evaluations: 212 Results for this minimization: a = 1.9663452777776709, c = 4.661600093495144, total energy = -5.650579643701676 Attempting to perform relaxation using initial lattice constant guess of a = [2.1638021] Angstroms and c = 4.240168831315875 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -5.650580 Iterations: 88 Function evaluations: 211 Results for this minimization: a = 1.966345276567106, c = 5.069589558808693, total energy = -5.650579643701677