Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 Computed model cutoff of 9.9898046875 Angstroms Computed isolated atomic energy of -0.17474620357011825 eV for species C ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) 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: -4.264326 Iterations: 43 Function evaluations: 97 Results for this minimization: a = 2.3395404906943487, total energy = -4.264325941852695 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: Not enough space for bonds! total=188000 allocated=158995 (src/REAXFF/reaxff_rese 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: Not enough space for bonds! total=218440 allocated=185520 (src/REAXFF/reaxff_rese Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Results for this minimization: a = 2.339541535824517, total energy = -4.264325942668813 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -4.264326 Iterations: 57 Function evaluations: 138 Results for this minimization: a = 2.3395407870411873, total energy = -4.264325944230828 Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -4.264326 Iterations: 44 Function evaluations: 103 Results for this minimization: a = 2.3395405292510993, total energy = -4.2643259428228735 Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Results for this minimization: a = 2.339539927663282, total energy = -4.26432594420219 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: -4.264326 Iterations: 42 Function evaluations: 98 Results for this minimization: a = 2.339540304243462, total energy = -4.2643259428191325 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Results for this minimization: a = 2.339543617237142, total energy = -4.264325942885076 Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Results for this minimization: a = 2.3395400680601615, total energy = -4.264325944220819 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Results for this minimization: a = 2.339536356925904, total energy = -4.264325941904117 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: -0.145798 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.5981924813240798, total energy = -0.1457980074619506 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: -0.145798 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 3.598192480881699, total energy = -0.1457980074619467 Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.145798 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.5981924413237736, total energy = -0.14579800746194782 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.145798 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 3.598192557619768, total energy = -0.14579800746194782 Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.145798 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.598192578554154, total energy = -0.1457980074619466 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.145798 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.5981925104744734, total energy = -0.14579800746194582 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.145798 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.598192532360555, total energy = -0.14579800746194682 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: -0.145798 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 3.5981924415653337, total energy = -0.14579800746194704 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: -0.145798 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 3.5981925576925278, total energy = -0.14579800746194593 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: -0.145798 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.598192383348941, total energy = -0.14579800746194205 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: -0.145798 Iterations: 34 Function evaluations: 78 Results for this minimization: a = 3.5981924049556246, total energy = -0.14579800746194327 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: -0.145798 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 3.5981925755739215, total energy = -0.14579800746194505 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: -0.145798 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.5981924527790383, total energy = -0.14579800746194826 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: -0.145798 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.5981925688683987, total energy = -0.14579800746194538 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: -0.145798 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.5981925105268577, total energy = -0.14579800746195026 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: -0.145798 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.598192478196868, total energy = -0.14579800746195115 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: -0.145798 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.5981924189720313, total energy = -0.1457980074619447 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)=38 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: Not enough space for bonds! total=11000 allocated=8640 (src/REAXFF/reaxff_reset_t 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: Not enough space for bonds! total=9400 allocated=8640 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=11000 allocated=8100 (src/REAXFF/reaxff_reset_t 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: Not enough space for bonds! total=9400 allocated=8100 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=12400 allocated=8100 (src/REAXFF/reaxff_reset_t 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: Not enough space for bonds! total=12400 allocated=8100 (src/REAXFF/reaxff_reset_t 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: Not enough space for bonds! total=12400 allocated=8100 (src/REAXFF/reaxff_reset_t 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: Not enough space for bonds! total=11000 allocated=8100 (src/REAXFF/reaxff_reset_t 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: Not enough space for bonds! total=10200 allocated=7650 (src/REAXFF/reaxff_reset_t 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: Not enough space for bonds! total=6750 allocated=6150 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=6750 allocated=6150 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=6750 allocated=6150 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=6750 allocated=6150 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=6375 allocated=6150 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=6750 allocated=6150 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=6750 allocated=6150 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=6750 allocated=6150 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=6750 allocated=6150 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=6750 allocated=6150 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=4325 allocated=3810 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=4325 allocated=3810 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=4325 allocated=3810 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=4325 allocated=3810 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=4325 allocated=3810 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=15200 allocated=8100 (src/REAXFF/reaxff_reset_t 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: Not enough space for bonds! total=3175 allocated=2910 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=3175 allocated=2910 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=3175 allocated=2640 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=5125 allocated=3810 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=5125 allocated=3810 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=4325 allocated=3810 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=3175 allocated=2640 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=38400 allocated=14880 (src/REAXFF/reaxff_reset_ 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: Not enough space for bonds! total=38400 allocated=14880 (src/REAXFF/reaxff_reset_ 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: Not enough space for bonds! total=3175 allocated=2640 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=3175 allocated=2640 (src/REAXFF/reaxff_reset_to 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: Not enough space for bonds! total=3175 allocated=2640 (src/REAXFF/reaxff_reset_to 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: ERROR on proc 0: Not enough space for bonds! total=3175 allocated=2640 (src/REAXFF/reaxff_reset_to 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: ERROR on proc 0: Not enough space for bonds! total=3175 allocated=2640 (src/REAXFF/reaxff_reset_to 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: ERROR on proc 0: Not enough space for bonds! total=3175 allocated=2640 (src/REAXFF/reaxff_reset_to 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: ERROR on proc 0: Not enough space for bonds! total=2800 allocated=2640 (src/REAXFF/reaxff_reset_to Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.33954079] Angstroms and c = 3.056363285696145 = ([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 = [2.33954079] Angstroms and c = 3.247385991052154 = ([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 = [2.33954079] Angstroms and c = 3.438408696408163 = ([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 = [2.33954079] Angstroms and c = 3.629431401764172 = ([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 = [2.33954079] Angstroms and c = 3.820454107120181 = ([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 = [2.33954079] Angstroms and c = 4.0114768124761895 = ([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 = [2.33954079] Angstroms and c = 4.202499517832199 = ([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 = [2.33954079] Angstroms and c = 4.393522223188208 = ([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 = [2.33954079] Angstroms and c = 4.584544928544217 = ([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... Attempting to perform relaxation using initial lattice constant guess of a = [2.33954079] Angstroms and c = 4.775567633900225 = ([2.04124145] * 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 = [2.33954079] Angstroms, c = [3.82045411] Angstroms, c/a = 1.632993 Total energy: -4.264325944230828 eV Cohesive energy: -1.066081486057707 eV/atom ============================================================================== ==============================================================================