Element = Lattice = Model = Element: Fe
Lattice: hcp
Model: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000
Computed model cutoff of 3.3456001421809334 Angstroms
Computed isolated atomic energy of 0.0 eV for species Fe
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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: -16.617905
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.5787662561982914, total energy = -16.617905469919293
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: -16.617905
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.578766268957405, total energy = -16.617905469919293
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: -16.617905
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.5787662698421627, total energy = -16.61790546991929
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: -16.617905
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.578766265697783, total energy = -16.617905469919293
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: -16.617905
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.5787662597373155, total energy = -16.61790546991929
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: -16.617905
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.5787662681890673, total energy = -16.61790546991929
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: -16.617905
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.578766277350951, total energy = -16.61790546991929
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: -16.617905
Iterations: 35
Function evaluations: 77
Results for this minimization:
a = 2.5787662686780095, total energy = -16.617905469919286
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: -16.617905
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.578766262531283, total energy = -16.61790546991929
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: -16.617905
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.5787662583461506, total energy = -16.617905469919293
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: -16.617905
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.578766270633787, total energy = -16.617905469919293
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: -16.617905
Iterations: 33
Function evaluations: 72
Results for this minimization:
a = 2.5787662636954343, total energy = -16.61790546991929
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: -16.617905
Iterations: 33
Function evaluations: 69
Results for this minimization:
a = 2.5787662621587515, total energy = -16.61790546991929
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: -16.617905
Iterations: 32
Function evaluations: 69
Results for this minimization:
a = 2.578766267001629, total energy = -16.617905469919286
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: -16.617905
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.5787662759423253, total energy = -16.61790546991929
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: -16.617905
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.5787662653252474, total energy = -16.61790546991929
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: -16.617905
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.5787662583403286, total energy = -16.617905469919297
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: -16.617905
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.5787662621587515, total energy = -16.617905469919286
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: -16.617905
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.5787662684917443, total energy = -16.617905469919293
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: -16.617905
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.57876625554636, total energy = -16.61790546991929
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: -16.617905
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.5787662676535525, total energy = -16.617905469919293
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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 = [2.57876626] Angstroms and c = 3.3688861327146618 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.618028
Iterations: 71
Function evaluations: 149
Results for this minimization:
a = 2.5808951859081644, c = 4.204164296700751, total energy = -16.618027985681643
Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 3.5794415160093283 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.618028
Iterations: 71
Function evaluations: 154
Results for this minimization:
a = 2.5808951776400235, c = 4.204164263278381, total energy = -16.618027985681646
Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 3.7899968993039947 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.618028
Iterations: 72
Function evaluations: 154
Results for this minimization:
a = 2.580895185670655, c = 4.204164277366128, total energy = -16.618027985681646
Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 4.000552282598662 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.618028
Iterations: 64
Function evaluations: 138
Results for this minimization:
a = 2.5808951753298013, c = 4.204164286781135, total energy = -16.618027985681643
Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 4.211107665893328 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.618028
Iterations: 68
Function evaluations: 144
Results for this minimization:
a = 2.5808951866995393, c = 4.20416427782553, total energy = -16.61802798568165
Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 4.421663049187995 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.618028
Iterations: 71
Function evaluations: 152
Results for this minimization:
a = 2.5808951947306147, c = 4.204164263343783, total energy = -16.618027985681646
Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 4.632218432482661 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.618028
Iterations: 70
Function evaluations: 153
Results for this minimization:
a = 2.58089518457911, c = 4.204164294150254, total energy = -16.618027985681643
Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 4.842773815777328 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.618028
Iterations: 68
Function evaluations: 147
Results for this minimization:
a = 2.5808951861336915, c = 4.20416428145227, total energy = -16.618027985681646
Attempting to perform relaxation using initial lattice constant guess of a = [2.57876626] Angstroms and c = 5.053329199071994 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.618028
Iterations: 74
Function evaluations: 152
Results for this minimization:
a = 2.580895177474805, c = 4.2041642746798225, total energy = -16.618027985681646
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.5808951866995393 Angstroms, c = 4.20416427782553 Angstroms, c/a = 1.628956
Total energy: -16.61802798568165 eV
Cohesive energy: -4.154506996420412 eV/atom
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