Element = Lattice = Model = Element: U
Lattice: hcp
Model: Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000
Computed model cutoff of 6.1969969983026765 Angstroms
Computed isolated atomic energy of 0.0 eV for species U

==============================================================================
==============================================================================
 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))

Optimization terminated successfully.
         Current function value: -15.635465
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.0095167156308937, total energy = -15.635465170154095

Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.635465
         Iterations: 40
         Function evaluations: 83
Results for this minimization:
  a = 3.009516720799729, total energy = -15.635465170154092

Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.067234
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.374655306339264, total energy = -15.067234324253736

Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.635465
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.0095167133957212, total energy = -15.635465170154074

Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -15.635465
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.0095167212188283, total energy = -15.635465170154083

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: -15.067234
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.3746552962111336, total energy = -15.06723432425372

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: -15.635465
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.0095167184714224, total energy = -15.635465170154074

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: -15.635465
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.0095167291292455, total energy = -15.635465170154074

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: -15.635465
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.009516719728711, total energy = -15.63546517015408

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: -15.635465
         Iterations: 38
         Function evaluations: 78
Results for this minimization:
  a = 3.009516717086082, total energy = -15.635465170154077

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: -15.635465
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.0095167228952056, total energy = -15.635465170154077

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: -15.635465
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.0095167174935327, total energy = -15.635465170154076

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: -15.067234
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.374655306339264, total energy = -15.06723432425372

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: -15.635465
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.0095167260908067, total energy = -15.635465170154076

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: -15.635465
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 3.0095167174935344, total energy = -15.635465170154072

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: -15.635465
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.0095167197287083, total energy = -15.635465170154076

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: -15.635465
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.0095167212188247, total energy = -15.63546517015408

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: -15.635465
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.0095167243416654, total energy = -15.63546517015407

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: -15.067234
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 3.374655297119171, total energy = -15.067234324253722

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: -15.067234
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.374655310157686, total energy = -15.067234324253723

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: -15.067234
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.374655300378799, total energy = -15.067234324253716

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: -15.067234
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.374655325710773, total energy = -15.067234324253718

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: -15.635465
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.009516729041934, total energy = -15.63546517015407

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: -15.635465
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.0095167275518153, total energy = -15.63546517015407

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: -15.067234
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.3746553182601926, total energy = -15.067234324253727

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: -15.635465
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.0095167195424457, total energy = -15.635465170154072

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: -15.635465
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.0095167184714207, total energy = -15.635465170154086

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: -15.635465
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.0095167260806193, total energy = -15.635465170154072

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: 4.130198
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.002457641437651, total energy = 4.1301977611549985

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: 4.130198
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.002457641018555, total energy = 4.130197761154997

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: 4.130198
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.002457642043008, total energy = 4.1301977611549985

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: 4.130198
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.002457641437651, total energy = 4.130197761154998

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: 4.130198
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.002457642229274, total energy = 4.130197761154999

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: 4.130198
         Iterations: 33
         Function evaluations: 69
Results for this minimization:
  a = 5.002457641647197, total energy = 4.1301977611549985

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: 4.130198
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.0024576408788555, total energy = 4.130197761154999

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: 0.000000
         Iterations: 36
         Function evaluations: 104
Results for this minimization:
  a = 6.718749999999997, total energy = 0.0

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: 0.000000
         Iterations: 35
         Function evaluations: 102
Results for this minimization:
  a = 6.325000000000003, total energy = 0.0

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: 0.000000
         Iterations: 35
         Function evaluations: 102
Results for this minimization:
  a = 6.46875, total energy = 0.0

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: 34
         Function evaluations: 99
Results for this minimization:
  a = 6.325000000000001, 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: 34
         Function evaluations: 99
Results for this minimization:
  a = 6.4625, 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: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.300000000000001, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.43125, total energy = 0.0

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: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 6.25, total energy = 0.0

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.00951672] Angstroms and c = 3.931616173691943 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.665359
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 3.595419038136124, c = 3.654118164609786, total energy = -15.665358510122852

Attempting to perform relaxation using initial lattice constant guess of a = [3.00951672] Angstroms and c = 4.1773421845476895 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.665359
         Iterations: 75
         Function evaluations: 164
Results for this minimization:
  a = 3.5954190427442243, c = 3.6541181099102378, total energy = -15.665358510122848

Attempting to perform relaxation using initial lattice constant guess of a = [3.00951672] Angstroms and c = 4.423068195403436 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.712744
         Iterations: 69
         Function evaluations: 151
Results for this minimization:
  a = 2.966395083910677, c = 5.1139331249078985, total energy = -15.712744235712583

Attempting to perform relaxation using initial lattice constant guess of a = [3.00951672] Angstroms and c = 4.668794206259182 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.712744
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.96639507319811, c = 5.113933187789683, total energy = -15.712744235712588

Attempting to perform relaxation using initial lattice constant guess of a = [3.00951672] Angstroms and c = 4.914520217114928 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.712744
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 2.966395077251717, c = 5.113933183922894, total energy = -15.712744235712595

Attempting to perform relaxation using initial lattice constant guess of a = [3.00951672] Angstroms and c = 5.160246227970675 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.712744
         Iterations: 66
         Function evaluations: 146
Results for this minimization:
  a = 2.9663950730500996, c = 5.1139331786822195, total energy = -15.71274423571258

Attempting to perform relaxation using initial lattice constant guess of a = [3.00951672] Angstroms and c = 5.405972238826422 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.712744
         Iterations: 69
         Function evaluations: 146
Results for this minimization:
  a = 2.96639507950884, c = 5.113933175161666, total energy = -15.712744235712597

Attempting to perform relaxation using initial lattice constant guess of a = [3.00951672] Angstroms and c = 5.651698249682168 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.712744
         Iterations: 79
         Function evaluations: 158
Results for this minimization:
  a = 2.96639507922185, c = 5.113933206014959, total energy = -15.71274423571259

Attempting to perform relaxation using initial lattice constant guess of a = [3.00951672] Angstroms and c = 5.897424260537914 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -15.712744
         Iterations: 72
         Function evaluations: 156
Results for this minimization:
  a = 2.966395064453915, c = 5.113933182751141, total energy = -15.712744235712586

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

 Final lattice Constants:
   a = 2.96639507950884 Angstroms, c = 5.113933175161666 Angstroms, c/a = 1.723956

 Total energy: -15.712744235712597 eV

 Cohesive energy: -3.928186058928149 eV/atom

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