Element = Lattice = Model = Element: Mn
Lattice: hcp
Model: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000
Computed model cutoff of 6.991877435520313 Angstroms
Computed isolated atomic energy of 0.0001560299 eV for species Mn

==============================================================================
==============================================================================
 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:
Attempted to evaluate energy at a = 0.49999999999999956 Angstroms and c = 0.8164965809277253 Angstroms; the model cutoff was estimated to be 6.991877435520313 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
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:
Attempted to evaluate energy at a = 0.5624999999999987 Angstroms and c = 0.9185586535436896 Angstroms; the model cutoff was estimated to be 6.991877435520313 Angstroms.  This may mean that the model does not possess close-range repulsive forces to prevent system collapse.  In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff...
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))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.75 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.875 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 = 1.875 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


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: -35.977393
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.4671025462448615, total energy = -35.977393447366794

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: -35.977393
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.46710254624486, total energy = -35.97739344736683

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: -35.977393
         Iterations: 34
         Function evaluations: 76
Results for this minimization:
  a = 2.4671025035670033, total energy = -35.97739344736628

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: -35.977393
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.4671025501331307, total energy = -35.97739344736694

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: -35.977393
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.4671025462448597, total energy = -35.977393447366794

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: -35.977393
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 2.467102587106637, total energy = -35.97739344736662

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: -35.977393
         Iterations: 35
         Function evaluations: 79
Results for this minimization:
  a = 2.467102549411356, total energy = -35.97739344736662

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: -35.977393
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 2.467102558165788, total energy = -35.977393447366765

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: -35.977393
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.4671025775372972, total energy = -35.97739344736658

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: -35.977393
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.467102587397676, total energy = -35.97739344736689

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: -3.285082
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.6261541848536587, total energy = -3.285082394252281

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: -3.285082
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.6261541547253726, total energy = -3.2850823942522807

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: -3.285082
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.626154130697251, total energy = -3.2850823942522767

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: -3.285082
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.6261541642248627, total energy = -3.28508239425228

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: -3.285082
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 3.626154161989689, total energy = -3.2850823942522838

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: -3.285082
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.6261541516520075, total energy = -3.28508239425228

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: -10.261539
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 4.812980961799626, total energy = -10.261538658337905

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: -10.261539
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 4.812980985129249, total energy = -10.261538658337916

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: -10.261539
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 4.812980954162777, total energy = -10.261538658337894

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: -10.261539
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 4.812980979448184, total energy = -10.261538658337912

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: -10.261539
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 4.812980963476002, total energy = -10.261538658337905

Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -10.261539
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 4.812980986881304, total energy = -10.261538658337914

Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -10.261539
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 4.812980956723915, total energy = -10.261538658337907

Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -10.261539
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 4.812980984989554, total energy = -10.261538658337905

Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -10.261539
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 4.812980986665934, total energy = -10.261538658337914

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: -10.261539
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 4.812980968691408, total energy = -10.261538658337914

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: -10.261539
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 4.812980982055886, total energy = -10.26153865833791

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: -10.261539
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.8129809645121, total energy = -10.26153865833791

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: -10.261539
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 4.812980977445839, total energy = -10.261538658337908

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: -10.261539
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 4.812980989459902, total energy = -10.261538658337901

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: -10.261539
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.812980972696094, total energy = -10.261538658337916

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: -10.261539
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 4.812980979100391, total energy = -10.261538658337901

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: -10.261539
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 4.812980966269967, total energy = -10.261538658337901

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: -10.261539
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.812980968762711, total energy = -10.261538658337916

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: -10.261539
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 4.812981000213767, total energy = -10.261538658337907

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: -10.261539
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.812980988425261, total energy = -10.261538658337905

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: -10.261539
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 4.812980972125658, total energy = -10.261538658337908

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -10.261539
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 4.812980987131592, total energy = -10.26153865833791

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -10.261539
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 4.812980992812661, total energy = -10.261538658337901

Attempting to perform relaxation using initial lattice constant guess of a = 6.875 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 = 7.21875, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -10.261539
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 4.8129809902049585, total energy = -10.261538658337901

==============================================================================
==============================================================================
 Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = [2.46710255] Angstroms and c = 3.22300927517084 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991809
         Iterations: 73
         Function evaluations: 158
Results for this minimization:
  a = 2.448746961972109, c = 4.08798203865749, total energy = -35.991809419811716

Attempting to perform relaxation using initial lattice constant guess of a = [2.46710255] Angstroms and c = 3.4244473548690175 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991809
         Iterations: 71
         Function evaluations: 154
Results for this minimization:
  a = 2.448746963335486, c = 4.087981868691973, total energy = -35.991809419811496

Attempting to perform relaxation using initial lattice constant guess of a = [2.46710255] Angstroms and c = 3.625885434567195 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991809
         Iterations: 67
         Function evaluations: 149
Results for this minimization:
  a = 2.4487469868534015, c = 4.087982048536562, total energy = -35.991809419811744

Attempting to perform relaxation using initial lattice constant guess of a = [2.46710255] Angstroms and c = 3.8273235142653723 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991809
         Iterations: 63
         Function evaluations: 138
Results for this minimization:
  a = 2.4487470609054496, c = 4.087981894383837, total energy = -35.99180941981166

Attempting to perform relaxation using initial lattice constant guess of a = [2.46710255] Angstroms and c = 4.02876159396355 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991809
         Iterations: 63
         Function evaluations: 136
Results for this minimization:
  a = 2.4487469980327328, c = 4.087981806519039, total energy = -35.99180941981157

Attempting to perform relaxation using initial lattice constant guess of a = [2.46710255] Angstroms and c = 4.230199673661727 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991809
         Iterations: 63
         Function evaluations: 141
Results for this minimization:
  a = 2.4487470102635633, c = 4.087981841496196, total energy = -35.99180941981185

Attempting to perform relaxation using initial lattice constant guess of a = [2.46710255] Angstroms and c = 4.4316377533599045 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991809
         Iterations: 71
         Function evaluations: 155
Results for this minimization:
  a = 2.4487470181326123, c = 4.087981822961235, total energy = -35.9918094198118

Attempting to perform relaxation using initial lattice constant guess of a = [2.46710255] Angstroms and c = 4.633075833058082 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991809
         Iterations: 68
         Function evaluations: 148
Results for this minimization:
  a = 2.4487470528759965, c = 4.087981939610758, total energy = -35.99180941981155

Attempting to perform relaxation using initial lattice constant guess of a = [2.46710255] Angstroms and c = 4.834513912756259 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -35.991809
         Iterations: 64
         Function evaluations: 144
Results for this minimization:
  a = 2.448747077864299, c = 4.087981640239357, total energy = -35.99180941981162

==============================================================================
==============================================================================
 Finished with optimization
==============================================================================
==============================================================================

 Final lattice Constants:
   a = 2.4487470102635633 Angstroms, c = 4.087981841496196 Angstroms, c/a = 1.669418

 Total energy: -35.99180941981185 eV

 Cohesive energy: -8.997952354952963 eV/atom

==============================================================================
==============================================================================