Element = Lattice = Model = Element: Ni
Lattice: hcp
Model: EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005
Computed model cutoff of 4.788999420255449 Angstroms
Computed isolated atomic energy of -0.0364522165523 eV for species Ni
==============================================================================
==============================================================================
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))
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 "kim_model.compute" failed.
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 "kim_model.compute" failed.
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 "kim_model.compute" failed.
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 "kim_model.compute" failed.
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 "kim_model.compute" failed.
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 "kim_model.compute" failed.
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: -17.614783
Iterations: 37
Function evaluations: 76
Results for this minimization:
a = 2.4948556575225673, total energy = -17.614783059729934
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: -17.614783
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.4948556437157094, total energy = -17.614783059729913
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: -17.614783
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.4948556303977982, total energy = -17.614783059729923
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: -17.614783
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.4948556616902353, total energy = -17.614783059729906
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: -17.614783
Iterations: 33
Function evaluations: 69
Results for this minimization:
a = 2.494855643156917, total energy = -17.614783059729906
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: -17.614783
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.494855642970652, total energy = -17.614783059729895
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: -17.614783
Iterations: 32
Function evaluations: 69
Results for this minimization:
a = 2.4948556720046327, total energy = -17.614783059729927
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: -17.614783
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.4948556753486626, total energy = -17.614783059729895
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: -17.614783
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.4948556718649337, total energy = -17.614783059729934
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: -17.614783
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.494855634076521, total energy = -17.614783059729906
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: -17.614783
Iterations: 37
Function evaluations: 80
Results for this minimization:
a = 2.4948556507006274, total energy = -17.6147830597299
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: -17.614783
Iterations: 35
Function evaluations: 72
Results for this minimization:
a = 2.4948556697927415, total energy = -17.614783059729906
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: -17.614783
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.494855630397796, total energy = -17.61478305972992
Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 Angstroms
Exception message:
Calling "kim_model.compute" failed.
Continuing...
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: -17.614783
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.4948556575225664, total energy = -17.614783059729923
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: -17.614783
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.494855629699302, total energy = -17.614783059729916
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: -17.614783
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.4948556437157094, total energy = -17.614783059729902
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: -17.614783
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.494855648343214, total energy = -17.614783059729902
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: -17.614783
Iterations: 37
Function evaluations: 80
Results for this minimization:
a = 2.4948556303977956, total energy = -17.614783059729913
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: -17.614783
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.4948556572664544, total energy = -17.6147830597299
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: -17.614783
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.494855662086044, total energy = -17.614783059729895
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 "kim_model.compute" failed.
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 "kim_model.compute" failed.
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 "kim_model.compute" failed.
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 "kim_model.compute" failed.
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 "kim_model.compute" failed.
Continuing...
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
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==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 3.2592657828405924 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.618195
Iterations: 68
Function evaluations: 144
Results for this minimization:
a = 2.4855469474761778, c = 4.109589553118328, total energy = -17.618195180099026
Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 3.4629698942681295 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.618195
Iterations: 69
Function evaluations: 153
Results for this minimization:
a = 2.485546931576434, c = 4.109589488724994, total energy = -17.618195180099054
Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 3.6666740056956666 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.618195
Iterations: 68
Function evaluations: 145
Results for this minimization:
a = 2.485546931640958, c = 4.109589511218653, total energy = -17.618195180099043
Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 3.8703781171232037 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.618195
Iterations: 68
Function evaluations: 148
Results for this minimization:
a = 2.485546942120584, c = 4.109589491578125, total energy = -17.618195180099047
Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 4.074082228550741 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.618195
Iterations: 67
Function evaluations: 144
Results for this minimization:
a = 2.4855469310621237, c = 4.1095894879261685, total energy = -17.618195180099054
Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 4.277786339978277 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.618195
Iterations: 75
Function evaluations: 155
Results for this minimization:
a = 2.485546928377446, c = 4.1095894968112585, total energy = -17.61819518009906
Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 4.481490451405815 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.618195
Iterations: 72
Function evaluations: 153
Results for this minimization:
a = 2.485546927882983, c = 4.109589459742401, total energy = -17.618195180099047
Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 4.6851945628333524 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.618195
Iterations: 71
Function evaluations: 151
Results for this minimization:
a = 2.4855469604829343, c = 4.109589497794711, total energy = -17.618195180099033
Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 4.888898674260889 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.618195
Iterations: 72
Function evaluations: 155
Results for this minimization:
a = 2.4855469296536965, c = 4.109589501227694, total energy = -17.61819518009905
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.485546928377446 Angstroms, c = 4.1095894968112585 Angstroms, c/a = 1.653394
Total energy: -17.61819518009906 eV
Cohesive energy: -4.404548795024765 eV/atom
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