Element = Lattice = Model = Element: Ni
Lattice: hcp
Model: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
Computed model cutoff of 7.825618527829651 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ni
==============================================================================
==============================================================================
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:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
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:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
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:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms
Exception message:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms
Exception message:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3))
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.625 Angstroms
Exception message:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
Continuing...
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: -17.731540
Iterations: 36
Function evaluations: 75
Results for this minimization:
a = 2.493514959560708, total energy = -17.73154003248065
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: -17.731540
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.493514965288341, total energy = -17.731540032480613
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: -17.731540
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.493514964729549, total energy = -17.731540032480627
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: -17.731540
Iterations: 33
Function evaluations: 74
Results for this minimization:
a = 2.4935149653814737, total energy = -17.731540032480634
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: -17.731540
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.4935149305034443, total energy = -17.731540032480638
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: -17.731540
Iterations: 32
Function evaluations: 70
Results for this minimization:
a = 2.493514959141612, total energy = -17.731540032480613
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: -17.731540
Iterations: 32
Function evaluations: 69
Results for this minimization:
a = 2.4935149441007525, total energy = -17.73154003248062
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: -17.731540
Iterations: 34
Function evaluations: 75
Results for this minimization:
a = 2.493514864338795, total energy = -17.73154003248055
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: -17.731540
Iterations: 34
Function evaluations: 75
Results for this minimization:
a = 2.4935149598866695, total energy = -17.73154003248061
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: -17.731540
Iterations: 34
Function evaluations: 75
Results for this minimization:
a = 2.4935149589553465, total energy = -17.731540032480623
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: -17.731540
Iterations: 36
Function evaluations: 80
Results for this minimization:
a = 2.49351495914161, total energy = -17.73154003248061
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: -17.731540
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.493514931993559, total energy = -17.73154003248062
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: -17.731540
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.4935149472905325, total energy = -17.73154003248062
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: -17.731540
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.4935149300057673, total energy = -17.73154003248063
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: -17.731540
Iterations: 37
Function evaluations: 76
Results for this minimization:
a = 2.493514959560707, total energy = -17.731540032480645
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: -17.731540
Iterations: 36
Function evaluations: 75
Results for this minimization:
a = 2.4935149064462148, total energy = -17.731540032480584
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: -17.731540
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.493514946778305, total energy = -17.731540032480684
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: -17.731540
Iterations: 37
Function evaluations: 77
Results for this minimization:
a = 2.4935149799799503, total energy = -17.73154003248065
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: -17.731540
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.493514965847133, total energy = -17.731540032480645
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: -17.731540
Iterations: 37
Function evaluations: 80
Results for this minimization:
a = 2.4935149077675325, total energy = -17.731540032480556
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: -17.731540
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.49351496538147, total energy = -17.731540032480623
Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3))
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.375 Angstroms
Exception message:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3))
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.5 Angstroms
Exception message:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
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:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
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:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
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:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
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:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
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:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
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:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
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:
Calling kimpy function "compute" failed:
the model does not provide an Extension routine! or
the model's Extension routine returns error!
Continuing...
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: -17.731540
Iterations: 38
Function evaluations: 83
Results for this minimization:
a = 2.493514959886666, total energy = -17.731540032480616
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: -17.731540
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.493514906615019, total energy = -17.73154003248057
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: -17.731540
Iterations: 40
Function evaluations: 84
Results for this minimization:
a = 2.4935149467724784, total energy = -17.731540032480662
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: -17.731540
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.493514943320768, total energy = -17.73154003248062
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: -17.731540
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.4935149652883317, total energy = -17.731540032480645
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: -17.731540
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.493514959886666, total energy = -17.731540032480613
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: -17.731540
Iterations: 40
Function evaluations: 86
Results for this minimization:
a = 2.493514931993559, total energy = -17.73154003248062
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: -17.731540
Iterations: 40
Function evaluations: 86
Results for this minimization:
a = 2.4935148921562345, total energy = -17.731540032480613
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: -17.731540
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.4935149645432766, total energy = -17.731540032480638
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: -17.731540
Iterations: 40
Function evaluations: 86
Results for this minimization:
a = 2.4935149300843387, total energy = -17.731540032480606
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: -17.731540
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.493514930084344, total energy = -17.731540032480634
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: -17.731540
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.4935149461525725, total energy = -17.73154003248064
Attempting to perform relaxation using initial lattice constant guess of a = 7.0 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 = 7.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7000000000000028 Angstroms and c = -1.143095213298821 Angstroms; the model cutoff was estimated to be 7.825618527829651 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 = 7.125 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 = 7.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7125000000000128 Angstroms and c = -1.1635076278220304 Angstroms; the model cutoff was estimated to be 7.825618527829651 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 = 7.25 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 = 7.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7250000000000156 Angstroms and c = -1.1839200423452283 Angstroms; the model cutoff was estimated to be 7.825618527829651 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 = 7.375 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 = 7.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7375000000000078 Angstroms and c = -1.2043324568684086 Angstroms; the model cutoff was estimated to be 7.825618527829651 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 = 7.5 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 = 7.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.75 Angstroms and c = -1.224744871391589 Angstroms; the model cutoff was estimated to be 7.825618527829651 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 = 7.625 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 = 7.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7624999999999922 Angstroms and c = -1.2451572859147695 Angstroms; the model cutoff was estimated to be 7.825618527829651 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 = 7.75 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 = 7.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7750000000000234 Angstroms and c = -1.2655697004380135 Angstroms; the model cutoff was estimated to be 7.825618527829651 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 = 7.875 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 = 7.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -0.7875000000000156 Angstroms and c = -1.285982114961194 Angstroms; the model cutoff was estimated to be 7.825618527829651 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 = [2.49351495] Angstroms and c = 3.257514285658667 = ([1.30639453] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.49351495] Angstroms and c = 3.4611089285123335 = ([1.38804419] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.49351495] Angstroms and c = 3.664703571366 = ([1.46969385] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.49351495] Angstroms and c = 3.8682982142196667 = ([1.5513435] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.49351495] Angstroms and c = 4.071892857073333 = ([1.63299316] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.49351495] Angstroms and c = 4.275487499926999 = ([1.71464282] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.49351495] Angstroms and c = 4.479082142780666 = ([1.79629248] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.49351495] Angstroms and c = 4.682676785634333 = ([1.87794214] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = [2.49351495] Angstroms and c = 4.886271428488 = ([1.95959179] * a) Angstroms
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms
Exception message:
setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.
Continuing...
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = [2.49351495] Angstroms, c = [4.07189286] Angstroms, c/a = 1.632993
Total energy: -17.731540032480684 eV
Cohesive energy: -4.432885008120171 eV/atom
==============================================================================
==============================================================================