Element = Lattice = Model = Element: Ce Lattice: hcp Model: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 Computed model cutoff of 9.991421590186658 Angstroms Computed isolated atomic energy of -9.503463612213555e-07 eV for species Ce ============================================================================== ============================================================================== 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: -16.011851 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.643674690276394, total energy = -16.011850903127698 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)=220 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp: 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)=158 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp: 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)=134 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp: 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)=128 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp: 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)=86 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.125 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 = 2.25 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 = 2.25 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 = 2.375 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 = 2.375 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 = 2.5 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 = 2.5 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 = 2.625 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 = 2.625 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 = 2.75 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 = 2.75 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 = 2.875 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 = 2.875 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 = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.011851 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 3.6436747000319887, total energy = -16.011850903127733 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: -16.011851 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.6436747715924866, total energy = -16.011850903127748 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: -16.011851 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 3.643674691277556, total energy = -16.01185090312775 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: -16.011851 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 3.6436747848987574, total energy = -16.011850903127762 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: -16.018357 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.856331088847948, total energy = -16.018356849132044 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: -16.011851 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.6436747060390187, total energy = -16.01185090312774 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: -16.011851 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.643674797436688, total energy = -16.011850903127755 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: -16.011851 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 3.643674714211374, total energy = -16.011850903127733 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: -16.011851 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.643674706295132, total energy = -16.01185090312778 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: -16.011851 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.643674647505396, total energy = -16.011850903127748 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: -16.011851 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.643674798589199, total energy = -16.011850903127783 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: -16.011851 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.643674772232771, total energy = -16.011850903127712 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: -16.011851 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.643674784689208, total energy = -16.011850903127776 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: -16.011851 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.6436747062951316, total energy = -16.011850903127765 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: -16.011851 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.6436747831467082, total energy = -16.01185090312772 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: -16.011851 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.6436747056548464, total energy = -16.011850903127748 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)=56 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)=50 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)=38 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)=38 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)=38 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)=38 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)=38 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)) Optimization terminated successfully. Current function value: -16.011851 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.643674703198484, total energy = -16.011850903127755 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: -16.011851 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.6436747171450343, total energy = -16.011850903127787 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)=134 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp: 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)=128 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp: 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)=104 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp: 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)=92 str(i+1)=36 (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)=86 str(i+1)=36 (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)=86 str(i+1)=36 (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)=80 str(i+1)=36 (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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.0 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 = 7.125 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 = 7.125 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 = 7.25 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 = 7.25 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 = 7.375 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 = 7.375 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 = 7.5 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 = 7.5 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 = 7.625 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 = 7.625 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 = 7.75 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 = 7.75 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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 9.991421590186658 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 9.991421590186658 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 9.991421590186658 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 9.991421590186658 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 = [3.85633109] Angstroms and c = 5.037889838351432 = ([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 = [3.85633109] Angstroms and c = 5.352757953248396 = ([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 = [3.85633109] Angstroms and c = 5.667626068145361 = ([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 = [3.85633109] Angstroms and c = 5.982494183042325 = ([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 = [3.85633109] Angstroms and c = 6.29736229793929 = ([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 = [3.85633109] Angstroms and c = 6.612230412836254 = ([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 = [3.85633109] Angstroms and c = 6.927098527733219 = ([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 = [3.85633109] Angstroms and c = 7.241966642630183 = ([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 = [3.85633109] Angstroms and c = 7.556834757527148 = ([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 = [3.85633109] Angstroms, c = [6.2973623] Angstroms, c/a = 1.632993 Total energy: -16.018356849132044 eV Cohesive energy: -4.004589212283011 eV/atom ============================================================================== ==============================================================================