Element = Lattice = Model = Element: Cu Lattice: hcp Model: SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000 Computed model cutoff of 3.899999970793726 Angstroms Computed isolated atomic energy of -0.5764313698064438 eV for species Cu ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Attempted to evaluate energy at a = 0.2999999999999994 Angstroms and c = 0.4898979485566346 Angstroms; the model cutoff was estimated to be 3.899999970793726 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Attempted to evaluate energy at a = 0.33749999999999813 Angstroms and c = 0.551135192126212 Angstroms; the model cutoff was estimated to be 3.899999970793726 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Attempted to evaluate energy at a = 0.375 Angstroms and c = 0.6123724356957945 Angstroms; the model cutoff was estimated to be 3.899999970793726 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.13750000000000195 Angstroms and c = -0.22453655975512785 Angstroms; the model cutoff was estimated to be 3.899999970793726 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 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: Attempted to evaluate energy at a = -0.1500000000000039 Angstroms and c = -0.24494897427832418 Angstroms; the model cutoff was estimated to be 3.899999970793726 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 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: Attempted to evaluate energy at a = -0.1625000000000032 Angstroms and c = -0.26536138880151616 Angstroms; the model cutoff was estimated to be 3.899999970793726 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 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: Attempted to evaluate energy at a = -0.1750000000000007 Angstroms and c = -0.28577380332470526 Angstroms; the model cutoff was estimated to be 3.899999970793726 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 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: Attempted to evaluate energy at a = -0.1875 Angstroms and c = -0.30618621784789724 Angstroms; the model cutoff was estimated to be 3.899999970793726 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 = 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: Attempted to evaluate energy at a = -0.20000000000000195 Angstroms and c = -0.3265986323710936 Angstroms; the model cutoff was estimated to be 3.899999970793726 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 = 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: Attempted to evaluate energy at a = -0.2125000000000039 Angstroms and c = -0.34701104689428997 Angstroms; the model cutoff was estimated to be 3.899999970793726 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 = 2.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.091705 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.572561812453205, total energy = -14.091704729336172 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.091705 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.5725618255644798, total energy = -14.091704729336183 Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.091705 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.572561848908663, total energy = -14.09170472933614 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.091705 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.5725618526339535, total energy = -14.091704729336154 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: -14.091705 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5725618662370833, total energy = -14.091704729336115 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: -14.091705 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5725618494674554, total energy = -14.091704729336147 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: -14.091705 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5725618168711657, total energy = -14.091704729336175 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: -14.091705 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.572561780689284, total energy = -14.091704729336172 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: -14.091705 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.57256184972357, total energy = -14.09170472933619 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: -14.091705 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.572561855986713, total energy = -14.091704729336168 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 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 = 3.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.3500000000000014 Angstroms and c = -0.5715476066494105 Angstroms; the model cutoff was estimated to be 3.899999970793726 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 = 3.625 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 = 3.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.3625000000000078 Angstroms and c = -0.5919600211726141 Angstroms; the model cutoff was estimated to be 3.899999970793726 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 = 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: Attempted to evaluate energy at a = -0.375 Angstroms and c = -0.6123724356957945 Angstroms; the model cutoff was estimated to be 3.899999970793726 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 = 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: Attempted to evaluate energy at a = -0.3875000000000117 Angstroms and c = -0.6327848502190068 Angstroms; the model cutoff was estimated to be 3.899999970793726 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 = 4.0 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 = 4.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.4000000000000039 Angstroms and c = -0.6531972647421872 Angstroms; the model cutoff was estimated to be 3.899999970793726 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 = [2.57256185] Angstroms and c = 3.3607807272390424 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.091810 Iterations: 75 Function evaluations: 157 Results for this minimization: a = 2.57038260706108, c = 4.207834122834619, total energy = -14.091809592253536 Attempting to perform relaxation using initial lattice constant guess of a = [2.57256185] Angstroms and c = 3.570829522691483 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.091810 Iterations: 74 Function evaluations: 158 Results for this minimization: a = 2.570382615516395, c = 4.207834094403049, total energy = -14.091809592253469 Attempting to perform relaxation using initial lattice constant guess of a = [2.57256185] Angstroms and c = 3.780878318143923 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.091810 Iterations: 69 Function evaluations: 145 Results for this minimization: a = 2.5703826424127056, c = 4.207834065307898, total energy = -14.091809592253508 Attempting to perform relaxation using initial lattice constant guess of a = [2.57256185] Angstroms and c = 3.9909271135963635 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.091810 Iterations: 67 Function evaluations: 142 Results for this minimization: a = 2.5703826554486855, c = 4.20783415239449, total energy = -14.091809592253487 Attempting to perform relaxation using initial lattice constant guess of a = [2.57256185] Angstroms and c = 4.200975909048804 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.091810 Iterations: 69 Function evaluations: 146 Results for this minimization: a = 2.570382624836254, c = 4.207834123727117, total energy = -14.091809592253508 Attempting to perform relaxation using initial lattice constant guess of a = [2.57256185] Angstroms and c = 4.411024704501244 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.091810 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.5703826112934625, c = 4.207834120692533, total energy = -14.091809592253501 Attempting to perform relaxation using initial lattice constant guess of a = [2.57256185] Angstroms and c = 4.621073499953685 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.091810 Iterations: 72 Function evaluations: 152 Results for this minimization: a = 2.570382670250228, c = 4.207834126528156, total energy = -14.091809592253561 Attempting to perform relaxation using initial lattice constant guess of a = [2.57256185] Angstroms and c = 4.831122295406125 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.091810 Iterations: 69 Function evaluations: 152 Results for this minimization: a = 2.570382655526504, c = 4.20783413359724, total energy = -14.091809592253476 Attempting to perform relaxation using initial lattice constant guess of a = [2.57256185] Angstroms and c = 5.041171090858565 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.091810 Iterations: 77 Function evaluations: 162 Results for this minimization: a = 2.5703826913462935, c = 4.20783401363797, total energy = -14.091809592253469 Attempting to perform relaxation using initial lattice constant guess of a = [2.57256185] Angstroms and c = 5.251219886311006 = ([2.04124145] * a) Angstroms Optimization terminated successfully. Current function value: -14.091810 Iterations: 77 Function evaluations: 162 Results for this minimization: a = 2.5703826253250335, c = 4.207834169348272, total energy = -14.091809592253483 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.570382670250228 Angstroms, c = 4.207834126528156 Angstroms, c/a = 1.637046 Total energy: -14.091809592253561 eV Cohesive energy: -3.5229523980633903 eV/atom ============================================================================== ==============================================================================