Element = Lattice = Model = Element: N Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 5.060299996882696 Angstroms Computed isolated atomic energy of 0.0 eV for species N ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -324.882074 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 1.3810530524700888, total energy = -324.8820737881645 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -324.882074 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 1.381053053587675, total energy = -324.8820737881631 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -324.882074 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 1.381053048884496, total energy = -324.88207378816384 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: -324.882074 Iterations: 31 Function evaluations: 67 Results for this minimization: a = 1.3810530446469784, total energy = -324.882073788165 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -324.882074 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.3810530493967237, total energy = -324.8820737881641 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -324.882074 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 1.3810530419927085, total energy = -324.8820737881632 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -324.882074 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 1.3810530484654, total energy = -324.8820737881645 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: -324.882074 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 1.3810530484188348, total energy = -324.88207378816446 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: -324.882074 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 1.3810530524700875, total energy = -324.8820737881649 Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -324.882074 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 1.3810530565679064, total energy = -324.88207378816384 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: -324.882074 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 1.3810530569404342, total energy = -324.8820737881636 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: -324.882074 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 1.3810530466958888, total energy = -324.8820737881649 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: -324.882074 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 1.3810530491173267, total energy = -324.8820737881636 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: -324.882074 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 1.3810530453280072, total energy = -324.882073788164 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: -324.882074 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 1.3810530446469766, total energy = -324.88207378816486 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: -324.882074 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 1.3810530569404336, total energy = -324.88207378816344 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: -324.882074 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 1.3810530524700848, total energy = -324.88207378816423 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: -324.882074 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 1.3810530485352501, total energy = -324.88207378816463 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: -324.882074 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 1.3810530419927058, total energy = -324.8820737881631 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: -324.882074 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 1.3810530452057699, total energy = -324.8820737881635 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: -324.882074 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.3810530484654, total energy = -324.88207378816446 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: -324.882074 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.3810530455433714, total energy = -324.8820737881639 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: -324.882074 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 1.3810530484188348, total energy = -324.88207378816446 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: -324.882074 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 1.3810530529328324, total energy = -324.88207378816423 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: -324.882074 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.381053045950828, total energy = -324.88207378816304 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: -324.882074 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.3810530446469804, total energy = -324.882073788165 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: Attempted to evaluate energy at a = -0.4250000000000078 Angstroms and c = -0.6940220937885799 Angstroms; the model cutoff was estimated to be 5.060299996882696 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 = 4.375 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: Attempted to evaluate energy at a = -0.4375 Angstroms and c = -0.7144345083117603 Angstroms; the model cutoff was estimated to be 5.060299996882696 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 = 4.5 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: Attempted to evaluate energy at a = -0.4500000000000117 Angstroms and c = -0.7348469228349725 Angstroms; the model cutoff was estimated to be 5.060299996882696 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 = 4.625 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: Attempted to evaluate energy at a = -0.4625000000000039 Angstroms and c = -0.755259337358153 Angstroms; the model cutoff was estimated to be 5.060299996882696 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 = 4.75 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: Attempted to evaluate energy at a = -0.4749999999999961 Angstroms and c = -0.7756717518813333 Angstroms; the model cutoff was estimated to be 5.060299996882696 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 = 4.875 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: Attempted to evaluate energy at a = -0.4875000000000078 Angstroms and c = -0.7960841664045456 Angstroms; the model cutoff was estimated to be 5.060299996882696 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 = 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: Attempted to evaluate energy at a = -0.5 Angstroms and c = -0.816496580927726 Angstroms; the model cutoff was estimated to be 5.060299996882696 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 = 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: Attempted to evaluate energy at a = -0.5125000000000117 Angstroms and c = -0.8369089954509383 Angstroms; the model cutoff was estimated to be 5.060299996882696 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 = [1.38105304] Angstroms and c = 1.8042001424545346 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -324.882074 Iterations: 67 Function evaluations: 139 Results for this minimization: a = 1.3810438623412893, c = 2.255280184556707, total energy = -324.88207434782754 Attempting to perform relaxation using initial lattice constant guess of a = [1.38105304] Angstroms and c = 1.916962651357943 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -324.882074 Iterations: 69 Function evaluations: 145 Results for this minimization: a = 1.3810438668675056, c = 2.255280157590569, total energy = -324.88207434782794 Attempting to perform relaxation using initial lattice constant guess of a = [1.38105304] Angstroms and c = 2.0297251602613513 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -324.882074 Iterations: 76 Function evaluations: 158 Results for this minimization: a = 1.3810438689588995, c = 2.2552801988490057, total energy = -324.8820743478273 Attempting to perform relaxation using initial lattice constant guess of a = [1.38105304] Angstroms and c = 2.1424876691647596 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -324.882074 Iterations: 67 Function evaluations: 140 Results for this minimization: a = 1.3810438583870535, c = 2.2552801853823805, total energy = -324.88207434782714 Attempting to perform relaxation using initial lattice constant guess of a = [1.38105304] Angstroms and c = 2.255250178068168 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -324.882074 Iterations: 63 Function evaluations: 137 Results for this minimization: a = 1.3810438527821813, c = 2.2552801703893732, total energy = -324.88207434782703 Attempting to perform relaxation using initial lattice constant guess of a = [1.38105304] Angstroms and c = 2.3680126869715763 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -324.882074 Iterations: 79 Function evaluations: 156 Results for this minimization: a = 1.3810438664356126, c = 2.2552801731040613, total energy = -324.8820743478285 Attempting to perform relaxation using initial lattice constant guess of a = [1.38105304] Angstroms and c = 2.4807751958749846 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -324.882074 Iterations: 71 Function evaluations: 149 Results for this minimization: a = 1.3810438587147167, c = 2.2552801768511146, total energy = -324.88207434782737 Attempting to perform relaxation using initial lattice constant guess of a = [1.38105304] Angstroms and c = 2.593537704778393 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -324.882074 Iterations: 76 Function evaluations: 162 Results for this minimization: a = 1.381043840217662, c = 2.2552801659003276, total energy = -324.88207434782595 Attempting to perform relaxation using initial lattice constant guess of a = [1.38105304] Angstroms and c = 2.7063002136818013 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -324.882074 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 1.3810438634068187, c = 2.255280188626833, total energy = -324.8820743478275 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 1.3810438664356126 Angstroms, c = 2.2552801731040613 Angstroms, c/a = 1.633026 Total energy: -324.8820743478285 eV Cohesive energy: -81.22051858695713 eV/atom ============================================================================== ==============================================================================