Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002
Computed model cutoff of 3.999999990463257 Angstroms
Computed isolated atomic energy of 0.0 eV for species Cr
==============================================================================
==============================================================================
Starting optimization to find optimum lattice constant 'a' with c/a fixed to
sqrt(8/3)
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==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -16.160095
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.579513609409336, total energy = -16.160094944948924
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: -16.160095
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.5795136157888923, total energy = -16.16009494494893
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: -16.160095
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.579513620585203, total energy = -16.16009494494893
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: -16.160095
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.579513608571147, total energy = -16.160094944948924
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: -16.160095
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.579513616487387, total energy = -16.160094944948924
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: -16.160095
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.5795136116445083, total energy = -16.160094944948927
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: -16.160095
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.579513613879681, total energy = -16.160094944948924
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: -16.160095
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.5795136188098695, total energy = -16.160094944948927
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: -16.160095
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.579513609409334, total energy = -16.160094944948927
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: -16.160095
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.579513611644507, total energy = -16.160094944948927
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: -16.160095
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.579513618722559, total energy = -16.160094944948924
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: -16.160095
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.5795136183500293, total energy = -16.160094944948924
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: -16.160095
Iterations: 32
Function evaluations: 70
Results for this minimization:
a = 2.5795136094093323, total energy = -16.16009494494892
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: -16.160095
Iterations: 32
Function evaluations: 67
Results for this minimization:
a = 2.5795136165485015, total energy = -16.160094944948924
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: -16.160095
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.579513611644506, total energy = -16.160094944948927
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: -16.160095
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.5795135937631124, total energy = -16.16009494494891
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: -16.160095
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.5795136164873833, total energy = -16.16009494494892
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: -16.160095
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.579513620585203, total energy = -16.16009494494892
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: -16.160095
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.5795136116445057, total energy = -16.160094944948924
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: -16.160095
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.579513621237127, total energy = -16.160094944948924
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: -16.160095
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.579513613879679, total energy = -16.160094944948924
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: -16.160095
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.5795136104337852, total energy = -16.160094944948924
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: -16.160095
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.5795136215165257, total energy = -16.160094944948927
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: -16.160095
Iterations: 37
Function evaluations: 80
Results for this minimization:
a = 2.579513616813343, total energy = -16.160094944948924
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: -16.160095
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.5795136094093314, total energy = -16.16009494494892
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
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Attempting to perform relaxation using initial lattice constant guess of a = [2.57951362] Angstroms and c = 3.3698624763970346 = ([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 = 4.0 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 = [2.57951362] Angstroms and c = 3.580478881171849 = ([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 = 4.0 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 = [2.57951362] Angstroms and c = 3.7910952859466636 = ([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 = 4.0 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 = [2.57951362] Angstroms and c = 4.0017116907214785 = ([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 = 4.0 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 = [2.57951362] Angstroms and c = 4.212328095496293 = ([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 = 4.0 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 = [2.57951362] Angstroms and c = 4.422944500271107 = ([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 = 4.0 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 = [2.57951362] Angstroms and c = 4.633560905045922 = ([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 = 4.0 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 = [2.57951362] Angstroms and c = 4.844177309820736 = ([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 = 4.0 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 = [2.57951362] Angstroms and c = 5.054793714595551 = ([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 = 4.0 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...
==============================================================================
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Finished with optimization
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Final lattice Constants:
a = [2.57951362] Angstroms, c = [4.2123281] Angstroms, c/a = 1.632993
Total energy: -16.16009494494893 eV
Cohesive energy: -4.040023736237233 eV/atom
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