Element = Lattice = Model = Element: Ag
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 10.3343999994174 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ag
==============================================================================
==============================================================================
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 = 1.0 Angstroms and c = 1.632993161855452 Angstroms; the model cutoff was estimated to be 10.3343999994174 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))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 2.8204559952020647, total energy = -54.95068630275536
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: -54.950686
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.8204559865407646, total energy = -54.95068630275554
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: -54.950686
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.820455988007603, total energy = -54.950686302755486
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: -54.950686
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.820455995202068, total energy = -54.95068630275526
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: -54.950686
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.8204559728503247, total energy = -54.95068630275539
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: -54.950686
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.820455987006426, total energy = -54.9506863027553
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: -54.950686
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.820456001907587, total energy = -54.95068630275527
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: -54.950686
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.8204559873789554, total energy = -54.95068630275533
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: -54.950686
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.8204559911042466, total energy = -54.950686302755564
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: -54.950686
Iterations: 35
Function evaluations: 77
Results for this minimization:
a = 2.8204559952020656, total energy = -54.95068630275534
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: -54.950686
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.820455982943531, total energy = -54.950686302755486
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: -54.950686
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.820455987472087, total energy = -54.950686302755294
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: -54.950686
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.820455991814379, total energy = -54.95068630275534
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: -54.950686
Iterations: 32
Function evaluations: 70
Results for this minimization:
a = 2.820455988007598, total energy = -54.95068630275541
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: -54.950686
Iterations: 32
Function evaluations: 69
Results for this minimization:
a = 2.8204559955745934, total energy = -54.950686302755315
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: -54.950686
Iterations: 33
Function evaluations: 72
Results for this minimization:
a = 2.8204559952020642, total energy = -54.95068630275532
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: -54.950686
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.820455953478813, total energy = -54.95068630275517
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: -54.950686
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.820455972850323, total energy = -54.95068630275538
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: -54.950686
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.820455995359225, total energy = -54.9506863027554
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: -54.950686
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.820455987006425, total energy = -54.95068630275532
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: -54.950686
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.8204559877514828, total energy = -54.95068630275531
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: -54.950686
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.820456001907587, total energy = -54.950686302755265
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: -54.950686
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.8204559686942914, total energy = -54.95068630275523
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: -54.950686
Iterations: 37
Function evaluations: 77
Results for this minimization:
a = 2.820455987378953, total energy = -54.95068630275536
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: -54.950686
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.8204560083686365, total energy = -54.9506863027553
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: -54.950686
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.8204560104990355, total energy = -54.95068630275515
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: -54.950686
Iterations: 39
Function evaluations: 86
Results for this minimization:
a = 2.8204559788573533, total energy = -54.95068630275541
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: -54.950686
Iterations: 38
Function evaluations: 83
Results for this minimization:
a = 2.820455995202061, total energy = -54.9506863027553
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: -54.950686
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.8204559871344816, total energy = -54.95068630275544
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: -54.950686
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.8204559829435327, total energy = -54.95068630275548
Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.8204559873789523, total energy = -54.95068630275538
Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 41
Function evaluations: 86
Results for this minimization:
a = 2.8204559865407646, total energy = -54.950686302755464
Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 38
Function evaluations: 84
Results for this minimization:
a = 2.820456017262763, total energy = -54.95068630275518
Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.8204559817910164, total energy = -54.95068630275523
Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.8204559953272126, total energy = -54.95068630275533
Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.8204559880075943, total energy = -54.95068630275536
Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 2.8204559998121113, total energy = -54.95068630275533
Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.820455995574588, total energy = -54.95068630275539
Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.8204559728503202, total energy = -54.95068630275536
Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.820455995202057, total energy = -54.9506863027554
Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 2.8204559808640592, total energy = -54.95068630275548
Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.820455953478813, total energy = -54.950686302755145
Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.8204559995152505, total energy = -54.950686302755365
Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 43
Function evaluations: 92
Results for this minimization:
a = 2.820455980190302, total energy = -54.95068630275541
Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.820456000976256, total energy = -54.95068630275553
Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 40
Function evaluations: 86
Results for this minimization:
a = 2.8204559953592216, total energy = -54.950686302755386
Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 40
Function evaluations: 87
Results for this minimization:
a = 2.820455997483805, total energy = -54.950686302755585
Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 2.820455987006424, total energy = -54.95068630275533
Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.820456008822651, total energy = -54.95068630275526
Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.8204559864010577, total energy = -54.95068630275548
Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 40
Function evaluations: 87
Results for this minimization:
a = 2.820455978857349, total energy = -54.95068630275541
Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.820456001907587, total energy = -54.95068630275527
Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 2.8204560279671615, total energy = -54.95068630275501
Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 40
Function evaluations: 84
Results for this minimization:
a = 2.8204559686942807, total energy = -54.95068630275521
Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 2.8204559847246764, total energy = -54.95068630275554
Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 42
Function evaluations: 88
Results for this minimization:
a = 2.8204559875652144, total energy = -54.95068630275537
Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 40
Function evaluations: 84
Results for this minimization:
a = 2.8204559776932, total energy = -54.9506863027553
Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 42
Function evaluations: 89
Results for this minimization:
a = 2.82045600836864, total energy = -54.95068630275527
Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 40
Function evaluations: 83
Results for this minimization:
a = 2.8204559844874746, total energy = -54.95068630275552
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:
Attempted to evaluate energy at a = -0.8500000000000156 Angstroms and c = -1.3880441875771599 Angstroms; the model cutoff was estimated to be 10.3343999994174 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 = 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:
Attempted to evaluate energy at a = -0.8625000000000078 Angstroms and c = -1.4084566021003402 Angstroms; the model cutoff was estimated to be 10.3343999994174 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 = 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:
Attempted to evaluate energy at a = -0.875 Angstroms and c = -1.4288690166235205 Angstroms; the model cutoff was estimated to be 10.3343999994174 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 = 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:
Attempted to evaluate energy at a = -0.8874999999999922 Angstroms and c = -1.449281431146701 Angstroms; the model cutoff was estimated to be 10.3343999994174 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 = 9.0 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:
Attempted to evaluate energy at a = -0.9000000000000234 Angstroms and c = -1.469693845669945 Angstroms; the model cutoff was estimated to be 10.3343999994174 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 = 9.125 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 10.3343999994174 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 10.3343999994174 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 10.3343999994174 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 10.3343999994174 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 10.3343999994174 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 10.3343999994174 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 10.3343999994174 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 10.3343999994174 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 = 10.125 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 = 10.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0124999999999922 Angstroms and c = -1.6534055763786324 Angstroms; the model cutoff was estimated to be 10.3343999994174 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 = 10.25 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 = 10.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0250000000000234 Angstroms and c = -1.6738179909018767 Angstroms; the model cutoff was estimated to be 10.3343999994174 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 = 10.375 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 = 10.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.0375000000000156 Angstroms and c = -1.694230405425057 Angstroms; the model cutoff was estimated to be 10.3343999994174 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 = [2.820456] Angstroms and c = 3.684628285764201 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 69
Function evaluations: 151
Results for this minimization:
a = 2.820437239491424, c = 4.605846610112369, total energy = -54.95068639741721
Attempting to perform relaxation using initial lattice constant guess of a = [2.820456] Angstroms and c = 3.9149175536244636 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 69
Function evaluations: 149
Results for this minimization:
a = 2.8204372596823832, c = 4.6058465947940235, total energy = -54.950686397417044
Attempting to perform relaxation using initial lattice constant guess of a = [2.820456] Angstroms and c = 4.1452068214847255 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 72
Function evaluations: 155
Results for this minimization:
a = 2.8204372367400294, c = 4.6058465509040065, total energy = -54.95068639741698
Attempting to perform relaxation using initial lattice constant guess of a = [2.820456] Angstroms and c = 4.375496089344988 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 71
Function evaluations: 150
Results for this minimization:
a = 2.8204372532546635, c = 4.605846541850493, total energy = -54.95068639741731
Attempting to perform relaxation using initial lattice constant guess of a = [2.820456] Angstroms and c = 4.605785357205251 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 67
Function evaluations: 140
Results for this minimization:
a = 2.8204372093812258, c = 4.605846651259254, total energy = -54.95068639741714
Attempting to perform relaxation using initial lattice constant guess of a = [2.820456] Angstroms and c = 4.836074625065513 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 75
Function evaluations: 156
Results for this minimization:
a = 2.8204372618784213, c = 4.605846558954944, total energy = -54.95068639741715
Attempting to perform relaxation using initial lattice constant guess of a = [2.820456] Angstroms and c = 5.066363892925775 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 77
Function evaluations: 161
Results for this minimization:
a = 2.820437240287002, c = 4.6058466423386655, total energy = -54.950686397416995
Attempting to perform relaxation using initial lattice constant guess of a = [2.820456] Angstroms and c = 5.296653160786038 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 73
Function evaluations: 157
Results for this minimization:
a = 2.8204372216224023, c = 4.605846572166728, total energy = -54.950686397417
Attempting to perform relaxation using initial lattice constant guess of a = [2.820456] Angstroms and c = 5.526942428646301 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -54.950686
Iterations: 71
Function evaluations: 151
Results for this minimization:
a = 2.8204372057505642, c = 4.605846627062759, total energy = -54.950686397416945
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.8204372532546635 Angstroms, c = 4.605846541850493 Angstroms, c/a = 1.633026
Total energy: -54.95068639741731 eV
Cohesive energy: -13.737671599354327 eV/atom
==============================================================================
==============================================================================