Element = Lattice = Model = Element: C Lattice: hcp Model: MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_000 Computed model cutoff of 2.750000008791712 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: -10.116333 Iterations: 40 Function evaluations: 82 Results for this minimization: a = 2.3875895440578487, total energy = -10.116332815209928 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: -10.116333 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.387589537142776, total energy = -10.116332815209924 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: -10.116333 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 2.3875895366072655, total energy = -10.116332815209933 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: -10.116333 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.3875895367935343, total energy = -10.11633281520992 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: -10.116333 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.387589544057848, total energy = -10.11633281520992 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: -10.116333 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.3875895356759433, total energy = -10.116332815209923 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: -10.116333 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.387589541822672, total energy = -10.116332815209919 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: -10.116333 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.3875895437086, total energy = -10.11633281520992 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: -10.116333 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.3875895321369183, total energy = -10.116332815209924 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: -10.116333 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.387589539214969, total energy = -10.11633281520993 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: -10.116333 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.3875895339995625, total energy = -10.116332815209923 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: -10.116333 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.3875895409844814, total energy = -10.116332815209923 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: -10.116333 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.3875895366072655, total energy = -10.116332815209926 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: -10.116333 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.387589530576952, total energy = -10.116332815209915 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: -10.116333 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.3875895388424393, total energy = -10.116332815209919 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: -10.116333 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.3875895333592774, total energy = -10.116332815209924 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 = [2.38758954] Angstroms and c = 3.119133909277834 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.639649 Iterations: 76 Function evaluations: 160 Results for this minimization: a = 2.753680003781998, c = 2.4516927806834206, total energy = -16.63964887409433 Attempting to perform relaxation using initial lattice constant guess of a = [2.38758954] Angstroms and c = 3.3140797786076988 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.639649 Iterations: 67 Function evaluations: 146 Results for this minimization: a = 2.7536800089504245, c = 2.4516927873585734, total energy = -16.639648874094327 Attempting to perform relaxation using initial lattice constant guess of a = [2.38758954] Angstroms and c = 3.5090256479375634 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.639649 Iterations: 79 Function evaluations: 161 Results for this minimization: a = 2.7536800109549895, c = 2.4516927845364123, total energy = -16.639648874094327 Attempting to perform relaxation using initial lattice constant guess of a = [2.38758954] Angstroms and c = 3.703971517267428 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.639649 Iterations: 82 Function evaluations: 168 Results for this minimization: a = 2.7536800174005096, c = 2.451692775607169, total energy = -16.639648874094323 Attempting to perform relaxation using initial lattice constant guess of a = [2.38758954] Angstroms and c = 3.898917386597293 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -11.179473 Iterations: 86 Function evaluations: 179 Results for this minimization: a = 2.238928571617126, c = 4.774928249700696, total energy = -11.17947262319354 Attempting to perform relaxation using initial lattice constant guess of a = [2.38758954] Angstroms and c = 4.0938632559271575 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -11.179473 Iterations: 79 Function evaluations: 161 Results for this minimization: a = 2.238928568970585, c = 4.774928249776371, total energy = -11.179472623193542 Attempting to perform relaxation using initial lattice constant guess of a = [2.38758954] Angstroms and c = 4.288809125257022 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -11.179473 Iterations: 67 Function evaluations: 142 Results for this minimization: a = 2.2389285708322726, c = 4.7749282544259, total energy = -11.179472623193538 Attempting to perform relaxation using initial lattice constant guess of a = [2.38758954] Angstroms and c = 4.483754994586887 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -11.312230 Iterations: 77 Function evaluations: 178 Results for this minimization: a = 2.4428244709303133, c = 4.791035071158149, total energy = -11.312229982671468 Attempting to perform relaxation using initial lattice constant guess of a = [2.38758954] Angstroms and c = 4.6787008639167516 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -11.312230 Iterations: 78 Function evaluations: 173 Results for this minimization: a = 2.4428244830269756, c = 4.843676970191836, total energy = -11.312229982671463