Element = Lattice = Model = Element: H
Lattice: hcp
Model: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002
Computed model cutoff of 3.000000004544875 Angstroms
Computed isolated atomic energy of 0.0 eV for species H
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==============================================================================
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: -6.983724
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 1.8175263136625313, total energy = -6.983723661641603
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: -6.983724
Iterations: 37
Function evaluations: 76
Results for this minimization:
a = 1.8175263189710682, total energy = -6.983723661641602
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: -6.983724
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 1.8175263225566596, total energy = -6.983723661641601
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: -6.983724
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 1.8175263204961103, total energy = -6.983723661641602
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: -6.983724
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 1.8175263202982028, total energy = -6.983723661641603
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: -6.983724
Iterations: 32
Function evaluations: 69
Results for this minimization:
a = 1.8175263240933421, total energy = -6.983723661641604
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: -6.983724
Iterations: 31
Function evaluations: 67
Results for this minimization:
a = 1.8175263207405807, total energy = -6.9837236616416005
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: -6.983724
Iterations: 34
Function evaluations: 71
Results for this minimization:
a = 1.8175263235461898, total energy = -6.9837236616416
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: -6.983724
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 1.817526324093342, total energy = -6.9837236616416005
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: -6.983724
Iterations: 34
Function evaluations: 71
Results for this minimization:
a = 1.8175263160839674, total energy = -6.983723661641599
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: -6.983724
Iterations: 36
Function evaluations: 75
Results for this minimization:
a = 1.817526322323828, total energy = -6.983723661641601
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: -6.983724
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 1.8175263254903262, total energy = -6.9837236616416005
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: -6.983724
Iterations: 36
Function evaluations: 75
Results for this minimization:
a = 1.8175263276789337, total energy = -6.9837236616416
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: -6.983724
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 1.8175263297453053, total energy = -6.983723661641598
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: -6.983724
Iterations: 37
Function evaluations: 80
Results for this minimization:
a = 1.8175263162702313, total energy = -6.983723661641598
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: -6.983724
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 1.8175263281678762, total energy = -6.983723661641601
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: -6.983724
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 1.8175263136625261, total energy = -6.983723661641596
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: -6.983724
Iterations: 36
Function evaluations: 75
Results for this minimization:
a = 1.8175263222656213, total energy = -6.983723661641604
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: 0.000000
Iterations: 32
Function evaluations: 95
Results for this minimization:
a = 3.25, total energy = 0.0
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: 0.000000
Iterations: 32
Function evaluations: 95
Results for this minimization:
a = 3.375, total energy = 0.0
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: 0.000000
Iterations: 32
Function evaluations: 95
Results for this minimization:
a = 3.5, total energy = 0.0
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Starting optimization with both a and c/a relaxed
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Attempting to perform relaxation using initial lattice constant guess of a = [1.81752632] Angstroms and c = 2.3744064469893633 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 2.5228068499261984 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 2.6712072528630335 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 2.8196076557998686 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 2.9680080587367037 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 3.116408461673539 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 3.264808864610374 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 3.413209267547209 = ([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 = 3.5 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 = [1.81752632] Angstroms and c = 3.561609670484044 = ([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 = 3.5 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 = [1.81752632] Angstroms, c = [2.96800806] Angstroms, c/a = 1.632993
Total energy: -6.983723661641604 eV
Cohesive energy: -1.745930915410401 eV/atom
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