Element = Lattice = Model = Element: C Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 5.416659991592183 Angstroms Computed isolated atomic energy of 0.0 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)) Optimization terminated successfully. Current function value: -212.158163 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 1.4783101320266736, total energy = -212.15816320716945 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: -212.158163 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 1.4783101486042138, total energy = -212.15816320717056 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: -212.158163 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 1.4783101491630077, total energy = -212.15816320717047 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: -212.158163 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 1.478310147416778, total energy = -212.1581632071709 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: -212.158163 Iterations: 31 Function evaluations: 65 Results for this minimization: a = 1.4783101491630082, total energy = -212.15816320717067 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: -212.158163 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 1.4783101504435758, total energy = -212.15816320717045 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: -212.158163 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 1.4783101530279965, total energy = -212.1581632071705 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: -212.158163 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 1.4783101491630077, total energy = -212.15816320717047 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: -212.158163 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 1.4783101320266714, total energy = -212.1581632071692 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: -212.158163 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 1.4783101551234714, total energy = -212.15816320716993 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: -212.158163 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 1.478310148604212, total energy = -212.15816320717033 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: -212.158163 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 1.478310157358647, total energy = -212.15816320716976 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: -212.158163 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 1.4783101491630077, total energy = -212.15816320717053 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: -212.158163 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 1.4783101474866263, total energy = -212.15816320717042 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: -212.158163 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 1.4783101497217996, total energy = -212.15816320716996 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: -212.158163 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 1.478310152702031, total energy = -212.15816320717016 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: -212.158163 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 1.4783101486042107, total energy = -212.15816320717025 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: -212.158163 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 1.478310157544911, total energy = -212.15816320716925 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: -212.158163 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 1.4783101689070433, total energy = -212.15816320716857 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: -212.158163 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 1.4783101456705459, total energy = -212.15816320716996 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: -212.158163 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.4783101530279952, total energy = -212.15816320717056 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: -212.158163 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 1.4783101573586421, total energy = -212.15816320717022 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: -212.158163 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 1.4783101491630077, total energy = -212.1581632071704 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: -212.158163 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.478310160525137, total energy = -212.1581632071696 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: -212.158163 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 1.4783101320266696, total energy = -212.1581632071691 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: -212.158163 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 1.478310149337633, total energy = -212.1581632071704 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: -212.158163 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.4783101551234679, total energy = -212.15816320716993 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: -212.158163 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 1.4783101533539593, total energy = -212.1581632071702 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 5.416659991592183 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 5.416659991592183 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 5.416659991592183 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 5.416659991592183 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 5.416659991592183 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 5.416659991592183 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 = 5.25 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: Attempted to evaluate energy at a = -0.5250000000000039 Angstroms and c = -0.8573214099741188 Angstroms; the model cutoff was estimated to be 5.416659991592183 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 = 5.375 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: Attempted to evaluate energy at a = -0.5374999999999961 Angstroms and c = -0.8777338244972991 Angstroms; the model cutoff was estimated to be 5.416659991592183 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 = 5.5 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: Attempted to evaluate energy at a = -0.5500000000000078 Angstroms and c = -0.8981462390205114 Angstroms; the model cutoff was estimated to be 5.416659991592183 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 = [1.47831015] Angstroms and c = 1.931256289466499 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -212.158164 Iterations: 69 Function evaluations: 146 Results for this minimization: a = 1.4783003163784558, c = 2.414102496286069, total energy = -212.15816357264816 Attempting to perform relaxation using initial lattice constant guess of a = [1.47831015] Angstroms and c = 2.051959807558155 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -212.158164 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 1.4783003161491508, c = 2.414102463484384, total energy = -212.15816357264768 Attempting to perform relaxation using initial lattice constant guess of a = [1.47831015] Angstroms and c = 2.172663325649811 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -212.158164 Iterations: 71 Function evaluations: 148 Results for this minimization: a = 1.4783003284289247, c = 2.4141024416528065, total energy = -212.1581635726478 Attempting to perform relaxation using initial lattice constant guess of a = [1.47831015] Angstroms and c = 2.293366843741467 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -212.158164 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 1.478300333013688, c = 2.4141024633878967, total energy = -212.1581635726478 Attempting to perform relaxation using initial lattice constant guess of a = [1.47831015] Angstroms and c = 2.414070361833123 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -212.158164 Iterations: 67 Function evaluations: 142 Results for this minimization: a = 1.4783003250498352, c = 2.4141024579609467, total energy = -212.15816357264808 Attempting to perform relaxation using initial lattice constant guess of a = [1.47831015] Angstroms and c = 2.534773879924779 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -212.158164 Iterations: 74 Function evaluations: 153 Results for this minimization: a = 1.4783003277767848, c = 2.4141024435877396, total energy = -212.15816357264745 Attempting to perform relaxation using initial lattice constant guess of a = [1.47831015] Angstroms and c = 2.6554773980164352 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -212.158164 Iterations: 71 Function evaluations: 147 Results for this minimization: a = 1.4783003253424138, c = 2.414102501339891, total energy = -212.1581635726477 Attempting to perform relaxation using initial lattice constant guess of a = [1.47831015] Angstroms and c = 2.7761809161080913 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -212.158164 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 1.4783003186323238, c = 2.4141024694957736, total energy = -212.15816357264796 Attempting to perform relaxation using initial lattice constant guess of a = [1.47831015] Angstroms and c = 2.8968844341997473 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -212.158164 Iterations: 72 Function evaluations: 150 Results for this minimization: a = 1.478300322062835, c = 2.4141024746760493, total energy = -212.15816357264768 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 1.4783003163784558 Angstroms, c = 2.414102496286069 Angstroms, c/a = 1.633026 Total energy: -212.15816357264816 eV Cohesive energy: -53.03954089316204 eV/atom ============================================================================== ==============================================================================