Element = Lattice = Model = Element: Si Lattice: hcp Model: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 Computed model cutoff of 2.933722001612209 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: 0.000000 Iterations: 39 Function evaluations: 110 Results for this minimization: a = 3.350000000000005, 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: -15.679098 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.7855366898700584, total energy = -15.679097508314998 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: -15.679098 Iterations: 42 Function evaluations: 89 Results for this minimization: a = 2.7855366898002103, total energy = -15.679097508315023 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: -15.679098 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.7855366909294457, total energy = -15.679097508315023 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: -15.679098 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 2.785536689870063, total energy = -15.679097508315003 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: -15.679098 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.7855366887524746, total energy = -15.679097508314973 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: -15.679098 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.785536692943424, total energy = -15.679097508315012 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: -15.679098 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.785536692943424, total energy = -15.67909750831501 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: -15.679098 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.785536692291501, total energy = -15.679097508315014 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: -15.679098 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.785536692943425, total energy = -15.679097508315012 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: -15.679098 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.7855366898700593, total energy = -15.679097508315005 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: -15.679098 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.785536691581364, total energy = -15.679097508315015 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: -15.679098 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.7855366898002103, total energy = -15.679097508315015 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: -15.679098 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.7855366929434244, total energy = -15.679097508315 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: -15.679098 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.7855366909294386, total energy = -15.679097508315033 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: -15.679098 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 2.7855366926436544, total energy = -15.679097508315015 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: -15.679098 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7855366898700584, total energy = -15.679097508315003 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 = [2.78553669] Angstroms and c = 3.63900989470819 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.217475 Iterations: 76 Function evaluations: 158 Results for this minimization: a = 3.4568852583384335, c = 3.0254477317536157, total energy = -16.21747517025369 Attempting to perform relaxation using initial lattice constant guess of a = [2.78553669] Angstroms and c = 3.8664480131274517 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.240494 Iterations: 86 Function evaluations: 185 Results for this minimization: a = 3.5492517737945857, c = 2.8800913464917848, total energy = -16.24049368855721 Attempting to perform relaxation using initial lattice constant guess of a = [2.78553669] Angstroms and c = 4.093886131546713 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.240494 Iterations: 86 Function evaluations: 175 Results for this minimization: a = 3.5492517669065733, c = 2.8800913397538466, total energy = -16.240493688557212 Attempting to perform relaxation using initial lattice constant guess of a = [2.78553669] Angstroms and c = 4.321324249965976 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.679098 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.785537971273222, c = 4.548758192452213, total energy = -15.679097508416206 Attempting to perform relaxation using initial lattice constant guess of a = [2.78553669] Angstroms and c = 4.548762368385237 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.679098 Iterations: 75 Function evaluations: 153 Results for this minimization: a = 2.785537978655302, c = 4.548758169879742, total energy = -15.679097508416195 Attempting to perform relaxation using initial lattice constant guess of a = [2.78553669] Angstroms and c = 4.776200486804498 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.624447 Iterations: 92 Function evaluations: 199 Results for this minimization: a = 2.5343927670710955, c = 5.086894291637206, total energy = -15.624447155357 Attempting to perform relaxation using initial lattice constant guess of a = [2.78553669] Angstroms and c = 5.0036386052237605 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.624447 Iterations: 82 Function evaluations: 205 Results for this minimization: a = 2.5343927665763877, c = 5.432824693478569, total energy = -15.624447155357002 Attempting to perform relaxation using initial lattice constant guess of a = [2.78553669] Angstroms and c = 5.231076723643023 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.624447 Iterations: 86 Function evaluations: 214 Results for this minimization: a = 2.534392770719129, c = 5.834695020625601, total energy = -15.624447155356998 Attempting to perform relaxation using initial lattice constant guess of a = [2.78553669] Angstroms and c = 5.458514842062284 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -15.624447 Iterations: 89 Function evaluations: 217 Results for this minimization: a = 2.534392770201506, c = 5.8651558812535685, total energy = -15.624447155357