Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 Computed model cutoff of 2.4999999929592334 Angstroms Computed isolated atomic energy of 0.0 eV for species Si ============================================================================== ============================================================================== 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: -6.534328 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.4059856727719335, total energy = -6.534328053525673 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: -6.534328 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 2.405985673028045, total energy = -6.534328053525653 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: -6.534328 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.4059856727253646, total energy = -6.534328053525675 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: -6.534328 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.405985674262051, total energy = -6.534328053525634 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: -6.534328 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.40598567016423, total energy = -6.534328053525667 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: -6.534328 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.4059856697451343, total energy = -6.534328053525638 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: -6.534328 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.405985672771931, total energy = -6.534328053525646 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: -6.534328 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.4059856710373424, total energy = -6.5343280535256625 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: -6.534328 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.4059856746345774, total energy = -6.534328053525659 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: -6.534328 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 2.4059856710024174, total energy = -6.534328053525679 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: -6.534328 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.4059856715612122, total energy = -6.53432805352566 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: -6.534328 Iterations: 32 Function evaluations: 66 Results for this minimization: a = 2.405985669512302, total energy = -6.534328053525665 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: -6.534328 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.40598567109555, total energy = -6.534328053525659 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: -6.534328 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.405985669919756, total energy = -6.534328053525662 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 = [2.40598567] Angstroms and c = 3.1431665186153195 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -8.249021 Iterations: 96 Function evaluations: 194 Results for this minimization: a = 3.4395353906455295, c = 2.498862787207019, total energy = -8.249020939759948 Attempting to perform relaxation using initial lattice constant guess of a = [2.40598567] Angstroms and c = 3.339614426028777 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -8.249021 Iterations: 97 Function evaluations: 188 Results for this minimization: a = 3.4395353807610682, c = 2.498862799577261, total energy = -8.249020939759946 Attempting to perform relaxation using initial lattice constant guess of a = [2.40598567] Angstroms and c = 3.536062333442234 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -8.249021 Iterations: 95 Function evaluations: 187 Results for this minimization: a = 3.4395353956467076, c = 2.4988627910311045, total energy = -8.249020939759934 Attempting to perform relaxation using initial lattice constant guess of a = [2.40598567] Angstroms and c = 3.7325102408556914 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -8.249021 Iterations: 83 Function evaluations: 164 Results for this minimization: a = 3.4395353907130204, c = 2.498862789813743, total energy = -8.249020939759948 Attempting to perform relaxation using initial lattice constant guess of a = [2.40598567] Angstroms and c = 3.9289581482691487 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -7.546593 Iterations: 88 Function evaluations: 206 Results for this minimization: a = 2.3535017100976794, c = 4.2410458879938036, total energy = -7.546592592140625 Attempting to perform relaxation using initial lattice constant guess of a = [2.40598567] Angstroms and c = 4.125406055682606 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -7.546593 Iterations: 83 Function evaluations: 192 Results for this minimization: a = 2.353501706963968, c = 4.315032867057333, total energy = -7.546592592140602 Attempting to perform relaxation using initial lattice constant guess of a = [2.40598567] Angstroms and c = 4.321853963096063 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -7.546593 Iterations: 80 Function evaluations: 205 Results for this minimization: a = 2.3535017114351353, c = 4.747154455761224, total energy = -7.546592592140618 Attempting to perform relaxation using initial lattice constant guess of a = [2.40598567] Angstroms and c = 4.518301870509521 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -7.546593 Iterations: 81 Function evaluations: 195 Results for this minimization: a = 2.3535017069329025, c = 4.593423959616031, total energy = -7.546592592140631 Attempting to perform relaxation using initial lattice constant guess of a = [2.40598567] Angstroms and c = 4.714749777922978 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -7.546593 Iterations: 89 Function evaluations: 212 Results for this minimization: a = 2.3535017098272526, c = 5.2208651340257095, total energy = -7.546592592140627