Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000
Computed model cutoff of 5.999440052062315 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)
==============================================================================
==============================================================================
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 "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 "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 "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 "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 "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: -16.135151
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.6646301019936818, total energy = -16.13515089003249
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: -16.135151
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.664630142017268, total energy = -16.13515089003249
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: -16.135151
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.6646301082801074, total energy = -16.135150890032516
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: -16.135151
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.664630126208068, total energy = -16.135150890032502
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: -16.135151
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.6646300829947003, total energy = -16.135150890032445
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: -16.135151
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.6646301151951777, total energy = -16.13515089003249
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: -16.135151
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.6646301055967343, total energy = -16.135150890032467
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: -16.135151
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.664630111074075, total energy = -16.135150890032538
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: -16.135151
Iterations: 32
Function evaluations: 65
Results for this minimization:
a = 2.6646301183034664, total energy = -16.13515089003252
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: -16.135151
Iterations: 33
Function evaluations: 70
Results for this minimization:
a = 2.6646300971508032, total energy = -16.13515089003247
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: -16.135151
Iterations: 33
Function evaluations: 72
Results for this minimization:
a = 2.6646301057189694, total energy = -16.135150890032484
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: -16.135151
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.6646301411092272, total energy = -16.135150890032453
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: -16.135151
Iterations: 34
Function evaluations: 71
Results for this minimization:
a = 2.6646301195432898, total energy = -16.135150890032477
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: -16.135151
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.6646300974534816, total energy = -16.13515089003247
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: -16.135151
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.6646301125758316, total energy = -16.135150890032502
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: -16.135151
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.6646301118656983, total energy = -16.135150890032467
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: -16.135151
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.6646300978260107, total energy = -16.135150890032456
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: -16.135151
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.6646301198052242, total energy = -16.135150890032516
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: -16.135151
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.6646301095402993, total energy = -16.13515089003252
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: -16.135151
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.6646301239728913, total energy = -16.135150890032495
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: -16.135151
Iterations: 37
Function evaluations: 80
Results for this minimization:
a = 2.664630120713265, total energy = -16.1351508900325
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: -16.135151
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.664630114659664, total energy = -16.135150890032516
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: -16.135151
Iterations: 38
Function evaluations: 83
Results for this minimization:
a = 2.664630126208067, total energy = -16.135150890032484
Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3))
Optimization terminated successfully.
Current function value: -16.135151
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.6646301250439093, total energy = -16.135150890032502
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 "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 "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 "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 "compute" failed.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 5.125 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 = 5.125 Angstroms
Exception message:
Calling "compute" failed.
Continuing...
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: -16.135151
Iterations: 39
Function evaluations: 80
Results for this minimization:
a = 2.6646301242319153, total energy = -16.135150890032502
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: -16.135151
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.6646300971508037, total energy = -16.135150890032463
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: -16.135151
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 2.664630120713261, total energy = -16.135150890032552
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: -16.135151
Iterations: 39
Function evaluations: 81
Results for this minimization:
a = 2.6646301082801074, total energy = -16.13515089003251
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: 0.000000
Iterations: 33
Function evaluations: 97
Results for this minimization:
a = 6.0375000000000005, total energy = 0.0
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: 0.000000
Iterations: 33
Function evaluations: 97
Results for this minimization:
a = 6.16875, total energy = 0.0
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: -0.000000
Iterations: 52
Function evaluations: 114
Results for this minimization:
a = 5.999999999860293, total energy = -3.86192350485483e-11
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.66463012] Angstroms and c = 3.481058212799059 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.140550
Iterations: 67
Function evaluations: 149
Results for this minimization:
a = 2.654749516717964, c = 4.388219154974053, total energy = -16.14054996776762
Attempting to perform relaxation using initial lattice constant guess of a = [2.66463012] Angstroms and c = 3.698624351099 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.140550
Iterations: 69
Function evaluations: 151
Results for this minimization:
a = 2.6547495027102794, c = 4.3882191827067425, total energy = -16.14054996776759
Attempting to perform relaxation using initial lattice constant guess of a = [2.66463012] Angstroms and c = 3.9161904893989408 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.140550
Iterations: 67
Function evaluations: 147
Results for this minimization:
a = 2.654749504753444, c = 4.388219125125599, total energy = -16.140549967767605
Attempting to perform relaxation using initial lattice constant guess of a = [2.66463012] Angstroms and c = 4.133756627698881 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.140550
Iterations: 65
Function evaluations: 140
Results for this minimization:
a = 2.6547495282675584, c = 4.388219090991397, total energy = -16.14054996776756
Attempting to perform relaxation using initial lattice constant guess of a = [2.66463012] Angstroms and c = 4.351322765998823 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.140550
Iterations: 66
Function evaluations: 145
Results for this minimization:
a = 2.6547495367101126, c = 4.388219101459751, total energy = -16.14054996776759
Attempting to perform relaxation using initial lattice constant guess of a = [2.66463012] Angstroms and c = 4.568888904298763 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.140550
Iterations: 70
Function evaluations: 149
Results for this minimization:
a = 2.654749502941835, c = 4.38821919751288, total energy = -16.14054996776758
Attempting to perform relaxation using initial lattice constant guess of a = [2.66463012] Angstroms and c = 4.786455042598705 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.140550
Iterations: 71
Function evaluations: 157
Results for this minimization:
a = 2.654749518624712, c = 4.388219085425366, total energy = -16.140549967767594
Attempting to perform relaxation using initial lattice constant guess of a = [2.66463012] Angstroms and c = 5.004021180898645 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.140550
Iterations: 70
Function evaluations: 155
Results for this minimization:
a = 2.6547495097878384, c = 4.388219103328229, total energy = -16.1405499677676
Attempting to perform relaxation using initial lattice constant guess of a = [2.66463012] Angstroms and c = 5.221587319198587 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -16.140550
Iterations: 74
Function evaluations: 156
Results for this minimization:
a = 2.654749511484715, c = 4.388219190523407, total energy = -16.14054996776757
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.654749516717964 Angstroms, c = 4.388219154974053 Angstroms, c/a = 1.652969
Total energy: -16.14054996776762 eV
Cohesive energy: -4.035137491941905 eV/atom
==============================================================================
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