Element = Lattice = Model = Element: S Lattice: hcp Model: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 Computed model cutoff of 9.9888916015625 Angstroms Computed isolated atomic energy of -0.08724126227569645 eV for species S ============================================================================== ============================================================================== 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: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c 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: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c 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: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c 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: -5.291651 Iterations: 61 Function evaluations: 122 Results for this minimization: a = 3.083298612992084, total energy = -5.291651177973597 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 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 = 1.5 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=80 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 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 = 1.625 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=56 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 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 = 1.75 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=56 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 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 = 1.875 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=50 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.0 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 = 2.0 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... 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: -5.291651 Iterations: 56 Function evaluations: 112 Results for this minimization: a = 3.083298612992806, total energy = -5.291651177953907 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: -5.291651 Iterations: 59 Function evaluations: 118 Results for this minimization: a = 3.083298612989894, total energy = -5.291651178033259 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: -5.291651 Iterations: 55 Function evaluations: 110 Results for this minimization: a = 3.0832986129917117, total energy = -5.291651177983694 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: -5.291651 Iterations: 56 Function evaluations: 112 Results for this minimization: a = 3.0832986129898927, total energy = -5.291651178033308 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: -5.291651 Iterations: 56 Function evaluations: 112 Results for this minimization: a = 3.0832986129909856, total energy = -5.291651178003503 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: -5.291651 Iterations: 57 Function evaluations: 114 Results for this minimization: a = 3.0832986129920776, total energy = -5.291651177973764 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: -5.291651 Iterations: 53 Function evaluations: 106 Results for this minimization: a = 3.083298612990621, total energy = -5.291651178013442 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: -5.291651 Iterations: 56 Function evaluations: 112 Results for this minimization: a = 3.0832986129898945, total energy = -5.291651178033247 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: -5.291651 Iterations: 51 Function evaluations: 102 Results for this minimization: a = 3.0832986129917117, total energy = -5.2916511779837005 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: -5.291651 Iterations: 54 Function evaluations: 108 Results for this minimization: a = 3.0832986129884365, total energy = -5.291651178073056 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: -5.291651 Iterations: 54 Function evaluations: 108 Results for this minimization: a = 3.0832986129898927, total energy = -5.291651178033301 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: -5.291651 Iterations: 51 Function evaluations: 102 Results for this minimization: a = 3.083298612988435, total energy = -5.291651178073089 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: -5.291651 Iterations: 55 Function evaluations: 110 Results for this minimization: a = 3.083298612988436, total energy = -5.291651178073058 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: -5.291651 Iterations: 54 Function evaluations: 108 Results for this minimization: a = 3.0832986129898927, total energy = -5.291651178033305 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: -5.291651 Iterations: 56 Function evaluations: 112 Results for this minimization: a = 3.0832986129886146, total energy = -5.291651178068147 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: -5.291651 Iterations: 55 Function evaluations: 110 Results for this minimization: a = 3.0832986129913476, total energy = -5.2916511779936615 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 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 = 4.125 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... 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: -5.291651 Iterations: 58 Function evaluations: 116 Results for this minimization: a = 3.0832986129928006, total energy = -5.291651177954046 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: -5.291651 Iterations: 59 Function evaluations: 118 Results for this minimization: a = 3.0832986129935307, total energy = -5.291651177934143 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: -5.291651 Iterations: 59 Function evaluations: 118 Results for this minimization: a = 3.0832986129898905, total energy = -5.291651178033364 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: -5.291651 Iterations: 57 Function evaluations: 114 Results for this minimization: a = 3.083298612990257, total energy = -5.291651178023398 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: -5.291651 Iterations: 56 Function evaluations: 112 Results for this minimization: a = 3.0832986129917144, total energy = -5.291651177983627 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=86 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.0 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 = 5.0 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=80 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.125 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 = 5.125 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=68 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.25 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 = 5.25 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=68 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 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 = 5.375 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=68 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 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 = 5.5 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=56 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=56 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 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 = 5.75 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=56 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 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 = 5.875 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=56 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 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 = 6.0 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=56 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 6.125 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=50 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 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 = 6.25 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=50 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.375 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 = 6.375 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.625 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 = 6.625 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.75 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 = 6.75 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.875 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 = 6.875 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... 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: -5.291651 Iterations: 56 Function evaluations: 112 Results for this minimization: a = 3.083298612988435, total energy = -5.291651178073084 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: -5.291651 Iterations: 59 Function evaluations: 118 Results for this minimization: a = 3.083298612993434, total energy = -5.2916511779368 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: -5.291651 Iterations: 59 Function evaluations: 118 Results for this minimization: a = 3.083298612988429, total energy = -5.291651178073254 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: -5.291651 Iterations: 61 Function evaluations: 122 Results for this minimization: a = 3.083298612993527, total energy = -5.291651177934242 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: -5.291651 Iterations: 58 Function evaluations: 116 Results for this minimization: a = 3.0832986129898927, total energy = -5.291651178033299 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: -5.291651 Iterations: 61 Function evaluations: 122 Results for this minimization: a = 3.0832986129883495, total energy = -5.291651178075456 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: -5.291651 Iterations: 59 Function evaluations: 118 Results for this minimization: a = 3.083298612988604, total energy = -5.291651178068442 Attempting to perform relaxation using initial lattice constant guess of a = 7.875 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 = 7.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.7875000000000156 Angstroms and c = -1.285982114961194 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 8.0 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 = 8.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.8000000000000078 Angstroms and c = -1.3063945294843744 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 8.125 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 = 8.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.8125 Angstroms and c = -1.3268069440075547 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 8.25 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 = 8.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.8249999999999922 Angstroms and c = -1.3472193585307353 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 8.375 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 = 8.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.8375000000000234 Angstroms and c = -1.3676317730539793 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 8.5 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 = 8.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.8500000000000156 Angstroms and c = -1.3880441875771599 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 8.625 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 = 8.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.8625000000000078 Angstroms and c = -1.4084566021003402 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 8.75 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 = 8.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.875 Angstroms and c = -1.4288690166235205 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 8.875 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 = 8.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.8874999999999922 Angstroms and c = -1.449281431146701 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 9.0 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 = 9.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.9000000000000234 Angstroms and c = -1.469693845669945 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 9.125 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 = 9.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.9125000000000156 Angstroms and c = -1.4901062601931256 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 9.25 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 = 9.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.9250000000000078 Angstroms and c = -1.510518674716306 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 9.375 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 = 9.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.9375 Angstroms and c = -1.5309310892394863 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 9.5 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 = 9.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.9499999999999922 Angstroms and c = -1.5513435037626666 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 9.625 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 = 9.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.9625000000000234 Angstroms and c = -1.5717559182859109 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 9.75 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 = 9.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.9750000000000156 Angstroms and c = -1.5921683328090912 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 9.875 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 = 9.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.9875000000000078 Angstroms and c = -1.6125807473322717 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = 10.0 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 = 10.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.0 Angstroms and c = -1.632993161855452 Angstroms; the model cutoff was estimated to be 9.9888916015625 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 = [3.08329861] Angstroms and c = 4.0280044407747 = ([1.30639453] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [3.08329861] Angstroms and c = 4.279754718323119 = ([1.38804419] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [3.08329861] Angstroms and c = 4.531504995871537 = ([1.46969385] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [3.08329861] Angstroms and c = 4.783255273419956 = ([1.5513435] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [3.08329861] Angstroms and c = 5.035005550968374 = ([1.63299316] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [3.08329861] Angstroms and c = 5.286755828516792 = ([1.71464282] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [3.08329861] Angstroms and c = 5.538506106065211 = ([1.79629248] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [3.08329861] Angstroms and c = 5.790256383613629 = ([1.87794214] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [3.08329861] Angstroms and c = 6.0420066611620475 = ([1.95959179] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [3.08329861] Angstroms, c = [5.03500555] Angstroms, c/a = 1.632993 Total energy: -5.291651178075456 eV Cohesive energy: -1.322912794518864 eV/atom ============================================================================== ==============================================================================