Element = Lattice = Model = Element: Y
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 13.541699999868879 Angstroms
Computed isolated atomic energy of 0.0 eV for species Y
==============================================================================
==============================================================================
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 13.541699999868879 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 = 1.125 Angstroms and c = 1.8371173070873836 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 1.25 Angstroms and c = 2.041241452319315 Angstroms; the model cutoff was estimated to be 13.541699999868879 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))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 3.6957699130638613, total energy = -91.92260680053433
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: -91.922607
Iterations: 40
Function evaluations: 87
Results for this minimization:
a = 3.6957699046935946, total energy = -91.92260680053406
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: -91.922607
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 3.6957699182617967, total energy = -91.92260680053433
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: -91.922607
Iterations: 39
Function evaluations: 81
Results for this minimization:
a = 3.6957699049264185, total energy = -91.92260680053437
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: -91.922607
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 3.6957699306076393, total energy = -91.92260680053415
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: -91.922607
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 3.6957699388265652, total energy = -91.92260680053457
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: -91.922607
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 3.695769922435286, total energy = -91.92260680053427
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: -91.922607
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 3.695769923273474, total energy = -91.92260680053434
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: -91.922607
Iterations: 37
Function evaluations: 81
Results for this minimization:
a = 3.695769913215187, total energy = -91.92260680053427
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: -91.922607
Iterations: 40
Function evaluations: 84
Results for this minimization:
a = 3.695769929792732, total energy = -91.92260680053433
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: -91.922607
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 3.6957699453458197, total energy = -91.92260680053418
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: -91.922607
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 3.6957699129357975, total energy = -91.9226068005342
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: -91.922607
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 3.6957699388265617, total energy = -91.92260680053451
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: -91.922607
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 3.695769890304657, total energy = -91.92260680053387
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: -91.922607
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 3.6957699291815516, total energy = -91.92260680053408
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: -91.922607
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 3.6957699228776617, total energy = -91.92260680053444
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: -91.922607
Iterations: 33
Function evaluations: 72
Results for this minimization:
a = 3.6957699459046136, total energy = -91.92260680053397
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: -91.922607
Iterations: 32
Function evaluations: 70
Results for this minimization:
a = 3.6957699388265617, total energy = -91.9226068005345
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: -91.922607
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 3.695769905298949, total energy = -91.9226068005342
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: -91.922607
Iterations: 32
Function evaluations: 69
Results for this minimization:
a = 3.6957699306076393, total energy = -91.9226068005342
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: -91.922607
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 3.695769912214017, total energy = -91.92260680053448
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: -91.922607
Iterations: 33
Function evaluations: 72
Results for this minimization:
a = 3.6957699302583933, total energy = -91.92260680053408
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: -91.922607
Iterations: 34
Function evaluations: 75
Results for this minimization:
a = 3.6957699805498128, total energy = -91.92260680053354
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: -91.922607
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 3.695769922435283, total energy = -91.92260680053425
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: -91.922607
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 3.6957698962069117, total energy = -91.92260680053406
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: -91.922607
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 3.695769923692567, total energy = -91.92260680053433
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: -91.922607
Iterations: 36
Function evaluations: 79
Results for this minimization:
a = 3.695769903808831, total energy = -91.92260680053404
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: -91.922607
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 3.6957699132151913, total energy = -91.9226068005342
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: -91.922607
Iterations: 36
Function evaluations: 79
Results for this minimization:
a = 3.6957699441409173, total energy = -91.92260680053414
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: -91.922607
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 3.695769929792732, total energy = -91.9226068005344
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: -91.922607
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 3.6957699052392825, total energy = -91.92260680053441
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: -91.922607
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 3.695769945345817, total energy = -91.92260680053421
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: -91.922607
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 3.6957699073478585, total energy = -91.9226068005342
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: -91.922607
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 3.6957699129357913, total energy = -91.92260680053428
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: -91.922607
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 3.6957699070335366, total energy = -91.92260680053442
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: -91.922607
Iterations: 37
Function evaluations: 81
Results for this minimization:
a = 3.6957699388265572, total energy = -91.92260680053455
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: -91.922607
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 3.6957699294202015, total energy = -91.92260680053411
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: -91.922607
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 3.6957698917016333, total energy = -91.92260680053414
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: -91.922607
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 3.6957699358928915, total energy = -91.92260680053397
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: -91.922607
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 3.6957699291815516, total energy = -91.92260680053407
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: -91.922607
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 3.695769912638931, total energy = -91.92260680053427
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: -91.922607
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 3.6957699228776573, total energy = -91.92260680053441
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: -91.922607
Iterations: 39
Function evaluations: 87
Results for this minimization:
a = 3.695769935590209, total energy = -91.92260680053457
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: -91.922607
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 3.6957699371036115, total energy = -91.92260680053417
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: -91.922607
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 3.695769910038507, total energy = -91.92260680053455
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: -91.922607
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 3.695769938826559, total energy = -91.9226068005345
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: -91.922607
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 3.695769890653896, total energy = -91.92260680053394
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: -91.922607
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 3.6957699025137045, total energy = -91.9226068005344
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: -91.922607
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 3.695769931562241, total energy = -91.92260680053441
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: -91.922607
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 3.6957699306076393, total energy = -91.92260680053421
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: -91.922607
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 3.6957699088379776, total energy = -91.92260680053408
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: -91.922607
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 3.6957699302583813, total energy = -91.92260680053391
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: -91.922607
Iterations: 40
Function evaluations: 87
Results for this minimization:
a = 3.695769907819332, total energy = -91.9226068005344
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: -91.922607
Iterations: 41
Function evaluations: 88
Results for this minimization:
a = 3.6957699388265572, total energy = -91.92260680053451
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: -91.922607
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 3.6957699361009873, total energy = -91.9226068005339
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: -91.922607
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 3.6957699805498163, total energy = -91.92260680053353
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: -91.922607
Iterations: 38
Function evaluations: 83
Results for this minimization:
a = 3.6957698931917426, total energy = -91.92260680053414
Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 3.695769922435276, total energy = -91.92260680053424
Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 87
Results for this minimization:
a = 3.695769923832264, total energy = -91.92260680053431
Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 42
Function evaluations: 90
Results for this minimization:
a = 3.6957698966143653, total energy = -91.92260680053403
Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 89
Results for this minimization:
a = 3.6957699453458233, total energy = -91.92260680053413
Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 87
Results for this minimization:
a = 3.6957699215970807, total energy = -91.92260680053424
Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 88
Results for this minimization:
a = 3.695769927497887, total energy = -91.92260680053458
Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 88
Results for this minimization:
a = 3.695769903593459, total energy = -91.92260680053406
Attempting to perform relaxation using initial lattice constant guess of a = 9.375 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 40
Function evaluations: 86
Results for this minimization:
a = 3.6957699176855385, total energy = -91.92260680053431
Attempting to perform relaxation using initial lattice constant guess of a = 9.5 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 3.695769913215195, total energy = -91.92260680053414
Attempting to perform relaxation using initial lattice constant guess of a = 9.625 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 88
Results for this minimization:
a = 3.6957699088379616, total energy = -91.92260680053406
Attempting to perform relaxation using initial lattice constant guess of a = 9.75 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 88
Results for this minimization:
a = 3.69576994436792, total energy = -91.9226068005342
Attempting to perform relaxation using initial lattice constant guess of a = 9.875 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 90
Results for this minimization:
a = 3.6957699280013867, total energy = -91.92260680053431
Attempting to perform relaxation using initial lattice constant guess of a = 10.0 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 40
Function evaluations: 83
Results for this minimization:
a = 3.6957699353806674, total energy = -91.92260680053407
Attempting to perform relaxation using initial lattice constant guess of a = 10.125 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 88
Results for this minimization:
a = 3.6957699320744775, total energy = -91.92260680053424
Attempting to perform relaxation using initial lattice constant guess of a = 10.25 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 87
Results for this minimization:
a = 3.6957699053585977, total energy = -91.92260680053475
Attempting to perform relaxation using initial lattice constant guess of a = 10.375 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 85
Results for this minimization:
a = 3.6957699025981032, total energy = -91.92260680053441
Attempting to perform relaxation using initial lattice constant guess of a = 10.5 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 87
Results for this minimization:
a = 3.695769945345814, total energy = -91.92260680053415
Attempting to perform relaxation using initial lattice constant guess of a = 10.625 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 90
Results for this minimization:
a = 3.6957699176855385, total energy = -91.92260680053423
Attempting to perform relaxation using initial lattice constant guess of a = 10.75 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 89
Results for this minimization:
a = 3.6957698673009913, total energy = -91.92260680053361
Attempting to perform relaxation using initial lattice constant guess of a = 10.875 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 41
Function evaluations: 89
Results for this minimization:
a = 3.695769902598099, total energy = -91.9226068005344
Attempting to perform relaxation using initial lattice constant guess of a = 11.0 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 40
Function evaluations: 86
Results for this minimization:
a = 3.6957699129357833, total energy = -91.92260680053424
Attempting to perform relaxation using initial lattice constant guess of a = 11.125 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 = 11.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1125000000000078 Angstroms and c = -1.816704892564203 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 11.25 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 = 11.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.125 Angstroms and c = -1.8371173070873836 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 11.375 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 = 11.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1374999999999922 Angstroms and c = -1.857529721610564 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 11.5 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 = 11.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1500000000000234 Angstroms and c = -1.8779421361338082 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 11.625 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 = 11.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1625000000000156 Angstroms and c = -1.8983545506569885 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 11.75 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 = 11.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1750000000000078 Angstroms and c = -1.9187669651801689 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 11.875 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 = 11.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 12.0 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 = 12.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2000000000000313 Angstroms and c = -1.9595917942265935 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 12.125 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 = 12.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2125000000000057 Angstroms and c = -1.980004208749745 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 12.25 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 = 12.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2250000000000156 Angstroms and c = -2.000416623272954 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 12.375 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 = 12.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2375000000000256 Angstroms and c = -2.0208290377961635 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 12.5 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 = 12.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.25 Angstroms and c = -2.041241452319315 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 12.625 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 = 12.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2625000000000313 Angstroms and c = -2.0616538668425592 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 12.75 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 = 12.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2750000000000057 Angstroms and c = -2.0820662813657105 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 12.875 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 = 12.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2875000000000156 Angstroms and c = -2.10247869588892 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 13.0 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 = 13.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3000000000000256 Angstroms and c = -2.1228911104121293 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 13.125 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 = 13.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3125 Angstroms and c = -2.143303524935281 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 13.25 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 = 13.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3250000000000313 Angstroms and c = -2.163715939458525 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 13.375 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 = 13.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3375000000000057 Angstroms and c = -2.1841283539816763 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 13.5 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 = 13.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3500000000000156 Angstroms and c = -2.2045407685048857 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = 13.625 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 = 13.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3625000000000256 Angstroms and c = -2.224953183028095 Angstroms; the model cutoff was estimated to be 13.541699999868879 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 = [3.69576991] Angstroms and c = 4.82813358659341 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 72
Function evaluations: 156
Results for this minimization:
a = 3.695745335615261, c = 6.0352472525920025, total energy = -91.9226069588861
Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 5.129891935755498 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 73
Function evaluations: 152
Results for this minimization:
a = 3.6957453605249375, c = 6.035247233013495, total energy = -91.92260695888618
Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 5.431650284917586 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 71
Function evaluations: 150
Results for this minimization:
a = 3.695745325168156, c = 6.035247270513137, total energy = -91.92260695888622
Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 5.733408634079674 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 70
Function evaluations: 152
Results for this minimization:
a = 3.6957453505501805, c = 6.0352473240549385, total energy = -91.922606958886
Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 6.035166983241762 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 74
Function evaluations: 157
Results for this minimization:
a = 3.695745361119994, c = 6.035247242198578, total energy = -91.9226069588861
Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 6.33692533240385 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 72
Function evaluations: 151
Results for this minimization:
a = 3.695745362036345, c = 6.035247120547606, total energy = -91.92260695888575
Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 6.638683681565938 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 72
Function evaluations: 154
Results for this minimization:
a = 3.6957453304166608, c = 6.035247265864863, total energy = -91.92260695888618
Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 6.940442030728026 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 73
Function evaluations: 159
Results for this minimization:
a = 3.6957453733627488, c = 6.035247179461178, total energy = -91.92260695888608
Attempting to perform relaxation using initial lattice constant guess of a = [3.69576991] Angstroms and c = 7.2422003798901144 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -91.922607
Iterations: 71
Function evaluations: 153
Results for this minimization:
a = 3.695745363410246, c = 6.035247188103467, total energy = -91.92260695888628
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 3.695745363410246 Angstroms, c = 6.035247188103467 Angstroms, c/a = 1.633026
Total energy: -91.92260695888628 eV
Cohesive energy: -22.98065173972157 eV/atom
==============================================================================
==============================================================================