Element = Lattice = Model = Element: Y Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 13.541699999868879 Angstroms Computed isolated atomic energy of 0.0 eV for species Y ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Attempted to evaluate energy at a = 1.0 Angstroms and c = 1.632993161855452 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Attempted to evaluate energy at a = 1.125 Angstroms and c = 1.8371173070873836 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Attempted to evaluate energy at a = 1.25 Angstroms and c = 2.041241452319315 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... 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: -91.922607 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.6957699130638613, total energy = -91.92260680053433 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: -91.922607 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 3.6957699046935946, total energy = -91.92260680053406 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: -91.922607 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.6957699182617967, total energy = -91.92260680053433 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: -91.922607 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 3.6957699049264185, total energy = -91.92260680053437 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: -91.922607 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.6957699306076393, total energy = -91.92260680053415 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: -91.922607 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.6957699388265652, total energy = -91.92260680053457 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: -91.922607 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.695769922435286, total energy = -91.92260680053427 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: -91.922607 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.695769923273474, total energy = -91.92260680053434 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: -91.922607 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.695769913215187, total energy = -91.92260680053427 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: -91.922607 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 3.695769929792732, total energy = -91.92260680053433 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: -91.922607 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.6957699453458197, total energy = -91.92260680053418 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: -91.922607 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.6957699129357975, total energy = -91.9226068005342 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: -91.922607 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.6957699388265617, total energy = -91.92260680053451 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: -91.922607 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.695769890304657, total energy = -91.92260680053387 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: -91.922607 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.6957699291815516, total energy = -91.92260680053408 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: -91.922607 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.6957699228776617, total energy = -91.92260680053444 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: -91.922607 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.6957699459046136, total energy = -91.92260680053397 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: -91.922607 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.6957699388265617, total energy = -91.9226068005345 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: -91.922607 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.695769905298949, total energy = -91.9226068005342 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: -91.922607 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 3.6957699306076393, total energy = -91.9226068005342 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: -91.922607 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.695769912214017, total energy = -91.92260680053448 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: -91.922607 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.6957699302583933, total energy = -91.92260680053408 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 3.6957699805498128, total energy = -91.92260680053354 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.695769922435283, total energy = -91.92260680053425 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.6957698962069117, total energy = -91.92260680053406 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.695769923692567, total energy = -91.92260680053433 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.695769903808831, total energy = -91.92260680053404 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.6957699132151913, total energy = -91.9226068005342 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.6957699441409173, total energy = -91.92260680053414 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.695769929792732, total energy = -91.9226068005344 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.6957699052392825, total energy = -91.92260680053441 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.695769945345817, total energy = -91.92260680053421 Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.6957699073478585, total energy = -91.9226068005342 Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.6957699129357913, total energy = -91.92260680053428 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.6957699070335366, total energy = -91.92260680053442 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.6957699388265572, total energy = -91.92260680053455 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.6957699294202015, total energy = -91.92260680053411 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.6957698917016333, total energy = -91.92260680053414 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.6957699358928915, total energy = -91.92260680053397 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.6957699291815516, total energy = -91.92260680053407 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.695769912638931, total energy = -91.92260680053427 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.6957699228776573, total energy = -91.92260680053441 Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 87 Results for this minimization: a = 3.695769935590209, total energy = -91.92260680053457 Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.6957699371036115, total energy = -91.92260680053417 Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.695769910038507, total energy = -91.92260680053455 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.695769938826559, total energy = -91.9226068005345 Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.695769890653896, total energy = -91.92260680053394 Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.6957699025137045, total energy = -91.9226068005344 Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.695769931562241, total energy = -91.92260680053441 Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.6957699306076393, total energy = -91.92260680053421 Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.6957699088379776, total energy = -91.92260680053408 Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.6957699302583813, total energy = -91.92260680053391 Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 3.695769907819332, total energy = -91.9226068005344 Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 3.6957699388265572, total energy = -91.92260680053451 Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.6957699361009873, total energy = -91.9226068005339 Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.6957699805498163, total energy = -91.92260680053353 Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.6957698931917426, total energy = -91.92260680053414 Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 3.695769922435276, total energy = -91.92260680053424 Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.695769923832264, total energy = -91.92260680053431 Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 3.6957698966143653, total energy = -91.92260680053403 Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 3.6957699453458233, total energy = -91.92260680053413 Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.6957699215970807, total energy = -91.92260680053424 Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 3.695769927497887, total energy = -91.92260680053458 Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 3.695769903593459, total energy = -91.92260680053406 Attempting to perform relaxation using initial lattice constant guess of a = 9.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.6957699176855385, total energy = -91.92260680053431 Attempting to perform relaxation using initial lattice constant guess of a = 9.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.695769913215195, total energy = -91.92260680053414 Attempting to perform relaxation using initial lattice constant guess of a = 9.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 3.6957699088379616, total energy = -91.92260680053406 Attempting to perform relaxation using initial lattice constant guess of a = 9.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 3.69576994436792, total energy = -91.9226068005342 Attempting to perform relaxation using initial lattice constant guess of a = 9.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 90 Results for this minimization: a = 3.6957699280013867, total energy = -91.92260680053431 Attempting to perform relaxation using initial lattice constant guess of a = 10.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 3.6957699353806674, total energy = -91.92260680053407 Attempting to perform relaxation using initial lattice constant guess of a = 10.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 3.6957699320744775, total energy = -91.92260680053424 Attempting to perform relaxation using initial lattice constant guess of a = 10.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.6957699053585977, total energy = -91.92260680053475 Attempting to perform relaxation using initial lattice constant guess of a = 10.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 85 Results for this minimization: a = 3.6957699025981032, total energy = -91.92260680053441 Attempting to perform relaxation using initial lattice constant guess of a = 10.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.695769945345814, total energy = -91.92260680053415 Attempting to perform relaxation using initial lattice constant guess of a = 10.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 90 Results for this minimization: a = 3.6957699176855385, total energy = -91.92260680053423 Attempting to perform relaxation using initial lattice constant guess of a = 10.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 3.6957698673009913, total energy = -91.92260680053361 Attempting to perform relaxation using initial lattice constant guess of a = 10.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 3.695769902598099, total energy = -91.9226068005344 Attempting to perform relaxation using initial lattice constant guess of a = 11.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -91.922607 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.6957699129357833, total energy = -91.92260680053424 Attempting to perform relaxation using initial lattice constant guess of a = 11.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.1125000000000078 Angstroms and c = -1.816704892564203 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.125 Angstroms and c = -1.8371173070873836 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.1374999999999922 Angstroms and c = -1.857529721610564 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.1500000000000234 Angstroms and c = -1.8779421361338082 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.1625000000000156 Angstroms and c = -1.8983545506569885 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.1750000000000078 Angstroms and c = -1.9187669651801689 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.2000000000000313 Angstroms and c = -1.9595917942265935 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.2125000000000057 Angstroms and c = -1.980004208749745 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.2250000000000156 Angstroms and c = -2.000416623272954 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.2375000000000256 Angstroms and c = -2.0208290377961635 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.25 Angstroms and c = -2.041241452319315 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.2625000000000313 Angstroms and c = -2.0616538668425592 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.2750000000000057 Angstroms and c = -2.0820662813657105 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.2875000000000156 Angstroms and c = -2.10247869588892 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.3000000000000256 Angstroms and c = -2.1228911104121293 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.3125 Angstroms and c = -2.143303524935281 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.3250000000000313 Angstroms and c = -2.163715939458525 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.3375000000000057 Angstroms and c = -2.1841283539816763 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.3500000000000156 Angstroms and c = -2.2045407685048857 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.3625000000000256 Angstroms and c = -2.224953183028095 Angstroms; the model cutoff was estimated to be 13.541699999868879 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 4.82813358659341 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -91.922607 Iterations: 72 Function evaluations: 156 Results for this minimization: a = 3.695745335615261, c = 6.0352472525920025, total energy = -91.9226069588861 Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 5.129891935755498 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -91.922607 Iterations: 73 Function evaluations: 152 Results for this minimization: a = 3.6957453605249375, c = 6.035247233013495, total energy = -91.92260695888618 Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 5.431650284917586 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -91.922607 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 3.695745325168156, c = 6.035247270513137, total energy = -91.92260695888622 Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 5.733408634079674 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -91.922607 Iterations: 70 Function evaluations: 152 Results for this minimization: a = 3.6957453505501805, c = 6.0352473240549385, total energy = -91.922606958886 Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 6.035166983241762 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -91.922607 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 3.695745361119994, c = 6.035247242198578, total energy = -91.9226069588861 Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 6.33692533240385 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -91.922607 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 3.695745362036345, c = 6.035247120547606, total energy = -91.92260695888575 Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 6.638683681565938 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -91.922607 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 3.6957453304166608, c = 6.035247265864863, total energy = -91.92260695888618 Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 6.940442030728026 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -91.922607 Iterations: 73 Function evaluations: 159 Results for this minimization: a = 3.6957453733627488, c = 6.035247179461178, total energy = -91.92260695888608 Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 7.2422003798901144 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -91.922607 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 3.695745363410246, c = 6.035247188103467, total energy = -91.92260695888628 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.695745363410246 Angstroms, c = 6.035247188103467 Angstroms, c/a = 1.633026 Total energy: -91.92260695888628 eV Cohesive energy: -22.98065173972157 eV/atom ============================================================================== ==============================================================================