Element = Lattice = Model = Element: Li Lattice: hcp Model: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 Computed model cutoff of 9.990272670127451 Angstroms Computed isolated atomic energy of 0.0 eV for species Li ============================================================================== ============================================================================== 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: -6.435618 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.1154193321243007, total energy = -6.43561770326089 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)=182 str(i+1)=36 (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)=146 str(i+1)=36 (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)=128 str(i+1)=36 (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)=92 str(i+1)=36 (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)=68 str(i+1)=36 (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)=56 str(i+1)=36 (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)=36 (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)=50 str(i+1)=36 (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)=38 str(i+1)=36 (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)=36 (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)) Optimization terminated successfully. Current function value: -6.435618 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 3.1154194038361323, total energy = -6.435617703260907 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: -6.435618 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 3.1154193928232417, total energy = -6.435617703260925 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: -6.435618 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 3.11541931622196, total energy = -6.435617703260895 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: -6.435618 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 3.115419342648238, total energy = -6.4356177032609185 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: -6.435618 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 3.1154193521942943, total energy = -6.435617703260912 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp:9 Continuing... 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: -6.435618 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 3.115419393777846, total energy = -6.435617703260918 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: -6.435618 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 3.11541945785284, total energy = -6.435617703260854 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 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 = 3.75 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.875 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 = 3.875 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp:9 Continuing... 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: -6.435618 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 3.115419340133666, total energy = -6.4356177032608946 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: -6.435618 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.1154193404159756, total energy = -6.435617703260939 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 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 = 4.25 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 = 4.375 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 = 4.375 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 = 4.5 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 = 4.5 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 = 4.625 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 = 4.625 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 = 4.75 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 = 4.75 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=50 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp:9 Continuing... 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)=50 str(i+1)=25 (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)=38 str(i+1)=25 (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)=38 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)=134 str(i+1)=40 (src/REAXFF/reaxff_forces.cpp: 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)=134 str(i+1)=40 (src/REAXFF/reaxff_forces.cpp: 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)=134 str(i+1)=40 (src/REAXFF/reaxff_forces.cpp: 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)=128 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp: 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)=104 str(i+1)=36 (src/REAXFF/reaxff_forces.cpp: 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)=92 str(i+1)=36 (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)=92 str(i+1)=36 (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)=86 str(i+1)=36 (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)=80 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)=68 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)=68 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)=68 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)) 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)=68 str(i+1)=25 (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)=56 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)=56 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)=56 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)=50 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)=50 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)=38 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)=38 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)=38 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)=38 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: Attempted to evaluate energy at a = -0.9125000000000156 Angstroms and c = -1.4901062601931256 Angstroms; the model cutoff was estimated to be 9.990272670127451 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 9.990272670127451 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 9.990272670127451 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 9.990272670127451 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 9.990272670127451 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 9.990272670127451 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 9.990272670127451 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 9.990272670127451 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 = [3.11541934] Angstroms and c = 4.069966783369209 = ([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 = [3.11541934] Angstroms and c = 4.324339707329784 = ([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 = [3.11541934] Angstroms and c = 4.57871263129036 = ([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 = [3.11541934] Angstroms and c = 4.8330855552509355 = ([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 = [3.11541934] Angstroms and c = 5.087458479211511 = ([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 = [3.11541934] Angstroms and c = 5.341831403172087 = ([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 = [3.11541934] Angstroms and c = 5.5962043271326625 = ([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 = [3.11541934] Angstroms and c = 5.850577251093238 = ([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 = [3.11541934] Angstroms and c = 6.104950175053814 = ([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 = [3.11541934] Angstroms, c = [5.08745848] Angstroms, c/a = 1.632993 Total energy: -6.435617703260939 eV Cohesive energy: -1.6089044258152347 eV/atom ============================================================================== ==============================================================================