Element = Lattice = Model = Element: Co
Lattice: hcp
Model: EAM_Dynamo_PunMishin_2012_Co__MO_885079680379_005
Computed model cutoff of 6.4995390037075 Angstroms
Computed isolated atomic energy of -0.0168030308 eV for species Co
==============================================================================
==============================================================================
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 "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))
Optimization terminated successfully.
Current function value: -17.492788
Iterations: 37
Function evaluations: 77
Results for this minimization:
a = 2.507000007026365, total energy = -17.492787875646883
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: -17.492788
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.5069999910774645, total energy = -17.49278787564689
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: -17.492788
Iterations: 38
Function evaluations: 83
Results for this minimization:
a = 2.506999996723607, total energy = -17.492787875646833
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: -17.492788
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.507000006735326, total energy = -17.492787875646876
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: -17.492788
Iterations: 35
Function evaluations: 77
Results for this minimization:
a = 2.506999974499923, total energy = -17.492787875646837
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: -17.492788
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.507000007480384, total energy = -17.49278787564685
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: -17.492788
Iterations: 32
Function evaluations: 69
Results for this minimization:
a = 2.506999999727122, total energy = -17.49278787564682
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: -17.492788
Iterations: 32
Function evaluations: 68
Results for this minimization:
a = 2.507000006735325, total energy = -17.49278787564688
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: -17.492788
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.507000063359737, total energy = -17.492787875646822
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: -17.492788
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.5070000230101863, total energy = -17.492787875646894
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: -17.492788
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.5069999992556404, total energy = -17.492787875646865
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: -17.492788
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.5070000069215888, total energy = -17.492787875646872
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: -17.492788
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.507000006735325, total energy = -17.492787875646904
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: -17.492788
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.5070000068750233, total energy = -17.492787875646858
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: -17.492788
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.5070000133477137, total energy = -17.492787875646883
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: -17.492788
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.5069999910774636, total energy = -17.492787875646883
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: -17.492788
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.507000006595624, total energy = -17.49278787564687
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: -17.492788
Iterations: 38
Function evaluations: 83
Results for this minimization:
a = 2.506999996723607, total energy = -17.492787875646837
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: -17.492788
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.50699999099597, total energy = -17.492787875646865
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: -17.492788
Iterations: 38
Function evaluations: 78
Results for this minimization:
a = 2.5070000067353235, total energy = -17.49278787564689
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: -17.492788
Iterations: 37
Function evaluations: 76
Results for this minimization:
a = 2.5070000151987197, total energy = -17.492787875646897
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: -17.492788
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.5070000077481347, total energy = -17.492787875646854
Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -17.492788
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.507000015117228, total energy = -17.492787875646876
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...
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 "kim_model.compute" failed.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -17.492788
Iterations: 40
Function evaluations: 87
Results for this minimization:
a = 2.5069999994710024, total energy = -17.492787875646858
Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -17.492788
Iterations: 40
Function evaluations: 84
Results for this minimization:
a = 2.5070000132429398, total energy = -17.49278787564687
Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -17.492788
Iterations: 41
Function evaluations: 88
Results for this minimization:
a = 2.5070000239997197, total energy = -17.492787875646925
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: -17.492788
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 2.5070000230101828, total energy = -17.492787875646883
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: -17.492788
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 2.507000047713518, total energy = -17.492787875646815
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: -17.492788
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.5069999910890997, total energy = -17.492787875646815
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: -17.492788
Iterations: 41
Function evaluations: 88
Results for this minimization:
a = 2.507000032262293, total energy = -17.49278787564684
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: -17.492788
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.5070000141858975, total energy = -17.49278787564686
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: -17.492788
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.506999999471005, total energy = -17.492787875646876
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: -17.492788
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.507000006735325, total energy = -17.49278787564688
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: -17.492788
Iterations: 39
Function evaluations: 86
Results for this minimization:
a = 2.5070000633597354, total energy = -17.49278787564681
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: -17.492788
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 2.5069999977946216, total energy = -17.492787875646883
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.50700002] Angstroms and c = 3.2751311167703974 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.497005
Iterations: 70
Function evaluations: 150
Results for this minimization:
a = 2.5186620793293413, c = 4.055699858220574, total energy = -17.49700508672366
Attempting to perform relaxation using initial lattice constant guess of a = [2.50700002] Angstroms and c = 3.479826811568547 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.497005
Iterations: 74
Function evaluations: 160
Results for this minimization:
a = 2.518662026897183, c = 4.055699975739187, total energy = -17.497005086723682
Attempting to perform relaxation using initial lattice constant guess of a = [2.50700002] Angstroms and c = 3.684522506366697 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.497005
Iterations: 67
Function evaluations: 147
Results for this minimization:
a = 2.51866208427355, c = 4.0556999862235115, total energy = -17.49700508672371
Attempting to perform relaxation using initial lattice constant guess of a = [2.50700002] Angstroms and c = 3.8892182011648466 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.497005
Iterations: 67
Function evaluations: 145
Results for this minimization:
a = 2.518662051725296, c = 4.055699947587231, total energy = -17.49700508672369
Attempting to perform relaxation using initial lattice constant guess of a = [2.50700002] Angstroms and c = 4.093913895962997 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.497005
Iterations: 73
Function evaluations: 154
Results for this minimization:
a = 2.51866207377669, c = 4.055699949647824, total energy = -17.497005086723725
Attempting to perform relaxation using initial lattice constant guess of a = [2.50700002] Angstroms and c = 4.298609590761146 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.497005
Iterations: 70
Function evaluations: 150
Results for this minimization:
a = 2.518662073148742, c = 4.055699933068695, total energy = -17.497005086723707
Attempting to perform relaxation using initial lattice constant guess of a = [2.50700002] Angstroms and c = 4.503305285559296 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.497005
Iterations: 67
Function evaluations: 149
Results for this minimization:
a = 2.5186620800515565, c = 4.055699961924148, total energy = -17.497005086723743
Attempting to perform relaxation using initial lattice constant guess of a = [2.50700002] Angstroms and c = 4.708000980357445 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.497005
Iterations: 73
Function evaluations: 157
Results for this minimization:
a = 2.518662089215842, c = 4.0556999299885845, total energy = -17.4970050867237
Attempting to perform relaxation using initial lattice constant guess of a = [2.50700002] Angstroms and c = 4.912696675155596 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.497005
Iterations: 74
Function evaluations: 151
Results for this minimization:
a = 2.518662039638848, c = 4.055699979050431, total energy = -17.497005086723735
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.5186620800515565 Angstroms, c = 4.055699961924148 Angstroms, c/a = 1.610260
Total energy: -17.497005086723743 eV
Cohesive energy: -4.374251271680936 eV/atom
==============================================================================
==============================================================================