Element = Lattice = Model = Element: Ar
Lattice: hcp
Model: Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002
Computed model cutoff of 8.149999997392337 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ar

==============================================================================
==============================================================================
 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: -0.341943
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.7006732687354145, total energy = -0.3419428304633648

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: -0.341943
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.700673270830883, total energy = -0.34194283046336527

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: -0.341943
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.700673282088246, total energy = -0.3419428304633647

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: -0.341943
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.700673272879805, total energy = -0.34194283046336493

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: -0.341943
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.700673248618846, total energy = -0.3419428304633648

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: -0.341943
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 3.7006732699461313, total energy = -0.34194283046336477

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: -0.341943
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.700673276185989, total energy = -0.3419428304633648

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: -0.341943
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.7006732835434377, total energy = -0.34194283046336454

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: -0.341943
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.7006732702255287, total energy = -0.3419428304633647

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: -0.341943
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.70067328065634, total energy = -0.34194283046336454

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: -0.341943
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.7006732704117895, total energy = -0.3419428304633647

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: -0.341943
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.7006732440553574, total energy = -0.34194283046336466

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: -0.341943
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.7006732820300385, total energy = -0.34194283046336454

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: -0.341943
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.7006732633919475, total energy = -0.3419428304633651

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: -0.341943
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.700673251494303, total energy = -0.3419428304633646

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: -0.341943
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.700673270924017, total energy = -0.34194283046336477

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: -0.341943
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.7006732843816295, total energy = -0.3419428304633649

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: -0.341943
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.7006732827285305, total energy = -0.34194283046336454

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: -0.341943
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.700673258746974, total energy = -0.3419428304633649

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: -0.341943
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 3.700673267478123, total energy = -0.3419428304633647

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: -0.341943
         Iterations: 32
         Function evaluations: 67
Results for this minimization:
  a = 3.7006732735782863, total energy = -0.3419428304633649

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: -0.341943
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.700673257233574, total energy = -0.3419428304633649

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: -0.341943
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.700673282844946, total energy = -0.34194283046336443

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: -0.341943
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.7006732657435357, total energy = -0.341942830463365

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: -0.341943
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.700673276185989, total energy = -0.34194283046336477

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: -0.341943
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.7006732539273806, total energy = -0.34194283046336466

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: -0.341943
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 3.7006732838228342, total energy = -0.34194283046336454

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: -0.341943
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 3.700673258746974, total energy = -0.3419428304633651

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: -0.341943
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7006732691545023, total energy = -0.3419428304633648

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: -0.341943
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.700673272460699, total energy = -0.3419428304633647

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: -0.341943
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.7006732759065937, total energy = -0.3419428304633646

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: -0.341943
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.7006732691894277, total energy = -0.34194283046336477

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: -0.341943
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.700673282088246, total energy = -0.3419428304633645

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: -0.341943
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7006732562556834, total energy = -0.3419428304633648

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: -0.341943
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.700673263391945, total energy = -0.341942830463365

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: -0.341943
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 3.700673266721425, total energy = -0.34194283046336454

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: -0.341943
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.7006733000278444, total energy = -0.3419428304633639

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: -0.341943
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.700673252285924, total energy = -0.3419428304633649

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: -0.341943
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.7006732698529916, total energy = -0.3419428304633651

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: -0.341943
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.7006732562556843, total energy = -0.3419428304633649

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: -0.341943
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.7006732511334057, total energy = -0.3419428304633645

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: -0.341943
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.7006732469308163, total energy = -0.34194283046336443

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: -0.341943
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.700673244893551, total energy = -0.34194283046336443

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: -0.341943
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.700673269573596, total energy = -0.34194283046336466

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: -0.341943
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.7006732687354047, total energy = -0.34194283046336493

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: -0.341943
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.7006732657668113, total energy = -0.3419428304633651

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: -0.341943
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.7006732687354047, total energy = -0.3419428304633649

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: -0.341943
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.700673265164369, total energy = -0.34194283046336493

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: -0.341943
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.7006732735782837, total energy = -0.34194283046336477

Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.341943
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.700673269713292, total energy = -0.34194283046336466

Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.341943
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.7006732673617004, total energy = -0.3419428304633649

Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.341943
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.7006732741370767, total energy = -0.3419428304633645

Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.341943
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.7006732842419297, total energy = -0.3419428304633646

Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.341943
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.700673261098567, total energy = -0.34194283046336504

Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.341943
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.70067327657015, total energy = -0.34194283046336466

Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.341943
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.7006732551410013, total energy = -0.3419428304633647

Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.341943
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.7006732761859853, total energy = -0.3419428304633646

Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.341943
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.700673258746974, total energy = -0.341942830463365

Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -0.341943
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.7006732635316477, total energy = -0.3419428304633648

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


Attempting to perform relaxation using initial lattice constant guess of a = [3.70067327] Angstroms and c = 4.8345393164224655 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.341944
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 3.7018258277965472, c = 6.039414752746825, total energy = -0.34194425655156174

Attempting to perform relaxation using initial lattice constant guess of a = [3.70067327] Angstroms and c = 5.1366980236988695 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.341944
         Iterations: 73
         Function evaluations: 157
Results for this minimization:
  a = 3.701825824167863, c = 6.039414774577037, total energy = -0.3419442565515618

Attempting to perform relaxation using initial lattice constant guess of a = [3.70067327] Angstroms and c = 5.438856730975274 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.341944
         Iterations: 76
         Function evaluations: 154
Results for this minimization:
  a = 3.7018258209048556, c = 6.039414796297272, total energy = -0.34194425655156196

Attempting to perform relaxation using initial lattice constant guess of a = [3.70067327] Angstroms and c = 5.741015438251678 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.341944
         Iterations: 71
         Function evaluations: 151
Results for this minimization:
  a = 3.701825808738502, c = 6.039414823265183, total energy = -0.3419442565515617

Attempting to perform relaxation using initial lattice constant guess of a = [3.70067327] Angstroms and c = 6.043174145528082 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.341944
         Iterations: 63
         Function evaluations: 136
Results for this minimization:
  a = 3.701825826962753, c = 6.039414766038803, total energy = -0.3419442565515615

Attempting to perform relaxation using initial lattice constant guess of a = [3.70067327] Angstroms and c = 6.345332852804486 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.341944
         Iterations: 69
         Function evaluations: 149
Results for this minimization:
  a = 3.7018258046517394, c = 6.039414809186226, total energy = -0.3419442565515617

Attempting to perform relaxation using initial lattice constant guess of a = [3.70067327] Angstroms and c = 6.64749156008089 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.341944
         Iterations: 73
         Function evaluations: 156
Results for this minimization:
  a = 3.7018258314028722, c = 6.03941477147241, total energy = -0.34194425655156147

Attempting to perform relaxation using initial lattice constant guess of a = [3.70067327] Angstroms and c = 6.949650267357294 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.341944
         Iterations: 72
         Function evaluations: 153
Results for this minimization:
  a = 3.7018258117149574, c = 6.0394147740934425, total energy = -0.34194425655156196

Attempting to perform relaxation using initial lattice constant guess of a = [3.70067327] Angstroms and c = 7.251808974633698 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -0.341944
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 3.701825845810444, c = 6.039414783585461, total energy = -0.34194425655156163

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

 Final lattice Constants:
   a = 3.7018258209048556 Angstroms, c = 6.039414796297272 Angstroms, c/a = 1.631469

 Total energy: -0.34194425655156196 eV

 Cohesive energy: -0.08548606413789049 eV/atom

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