Element = Lattice = Model = Element: Ni
Lattice: hcp
Model: EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005
Computed model cutoff of 5.954144005179406 Angstroms
Computed isolated atomic energy of 2.476466948175826e-12 eV for species Ni
==============================================================================
==============================================================================
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))
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: -17.754194
Iterations: 36
Function evaluations: 79
Results for this minimization:
a = 2.459428323060274, total energy = -17.754194013599385
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: -17.754194
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.45942829066189, total energy = -17.754194013599406
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: -17.754194
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.4594283007085336, total energy = -17.75419401359933
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: -17.754194
Iterations: 33
Function evaluations: 72
Results for this minimization:
a = 2.459428300708533, total energy = -17.75419401359934
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: -17.754194
Iterations: 33
Function evaluations: 72
Results for this minimization:
a = 2.4594283140264457, total energy = -17.75419401359947
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: -17.754194
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.459428304550238, total energy = -17.754194013599342
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: -17.754194
Iterations: 33
Function evaluations: 70
Results for this minimization:
a = 2.459428297355771, total energy = -17.75419401359939
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: -17.754194
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.4594282716192537, total energy = -17.75419401359945
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: -17.754194
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.4594283181824714, total energy = -17.75419401359933
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: -17.754194
Iterations: 35
Function evaluations: 77
Results for this minimization:
a = 2.459428221732377, total energy = -17.754194013599225
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: -17.754194
Iterations: 35
Function evaluations: 77
Results for this minimization:
a = 2.459428292512893, total energy = -17.754194013599424
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: -17.754194
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.459428296351689, total energy = -17.754194013599406
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: -17.754194
Iterations: 35
Function evaluations: 77
Results for this minimization:
a = 2.4594283163547512, total energy = -17.754194013599346
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: -17.754194
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.459428286552428, total energy = -17.75419401359932
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: -17.754194
Iterations: 37
Function evaluations: 80
Results for this minimization:
a = 2.459428299590943, total energy = -17.754194013599403
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: -17.754194
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.4594282670877874, total energy = -17.754194013599392
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: -17.754194
Iterations: 37
Function evaluations: 81
Results for this minimization:
a = 2.4594282499980133, total energy = -17.75419401359941
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: -17.754194
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.4594282925128925, total energy = -17.754194013599427
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: -17.754194
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.459428319334985, total energy = -17.754194013599285
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: -17.754194
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.4594283007085296, total energy = -17.754194013599356
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...
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))
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 "kim_model.compute" failed.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 5.25 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 = 5.25 Angstroms
Exception message:
Calling "kim_model.compute" failed.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 5.375 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 = 5.375 Angstroms
Exception message:
Calling "kim_model.compute" failed.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 5.5 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 = 5.5 Angstroms
Exception message:
Calling "kim_model.compute" failed.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 Angstroms
Exception message:
Calling "kim_model.compute" failed.
Continuing...
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: -17.754194
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 2.4594282431527907, total energy = -17.75419401359932
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: -17.754194
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.459428318962453, total energy = -17.754194013599406
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: -17.754194
Iterations: 40
Function evaluations: 86
Results for this minimization:
a = 2.4594283148646277, total energy = -17.754194013599363
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 3.2129836951030954 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.784855
Iterations: 70
Function evaluations: 155
Results for this minimization:
a = 2.430153831306531, c = 4.1399773380782765, total energy = -17.784854806741038
Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 3.413795176047039 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.784855
Iterations: 75
Function evaluations: 162
Results for this minimization:
a = 2.430153832417975, c = 4.1399770822832345, total energy = -17.78485480674109
Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 3.6146066569909827 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.784855
Iterations: 65
Function evaluations: 147
Results for this minimization:
a = 2.4301538348464997, c = 4.139977163399861, total energy = -17.78485480674111
Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 3.8154181379349263 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.784855
Iterations: 70
Function evaluations: 151
Results for this minimization:
a = 2.4301538059556775, c = 4.13997717261261, total energy = -17.784854806741187
Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 4.01622961887887 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.784855
Iterations: 64
Function evaluations: 145
Results for this minimization:
a = 2.4301537524009813, c = 4.139977258686597, total energy = -17.784854806741034
Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 4.217041099822813 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.784855
Iterations: 69
Function evaluations: 149
Results for this minimization:
a = 2.430153795184644, c = 4.13997734390451, total energy = -17.784854806741052
Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 4.417852580766757 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.784855
Iterations: 69
Function evaluations: 149
Results for this minimization:
a = 2.430153786920867, c = 4.139977186720922, total energy = -17.784854806741045
Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 4.618664061710701 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.784855
Iterations: 69
Function evaluations: 153
Results for this minimization:
a = 2.4301538541630316, c = 4.139977071188362, total energy = -17.784854806741105
Attempting to perform relaxation using initial lattice constant guess of a = [2.45942831] Angstroms and c = 4.8194755426546445 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.784855
Iterations: 75
Function evaluations: 161
Results for this minimization:
a = 2.4301537732881857, c = 4.139977202650926, total energy = -17.784854806741098
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.4301538059556775 Angstroms, c = 4.13997717261261 Angstroms, c/a = 1.703586
Total energy: -17.784854806741187 eV
Cohesive energy: -4.446213701685297 eV/atom
==============================================================================
==============================================================================