Element = Lattice = Model = Element: Nb
Lattice: hcp
Model: Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000
Computed model cutoff of 6.1969969983026765 Angstroms
Computed isolated atomic energy of 0.0 eV for species Nb

==============================================================================
==============================================================================
 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: -29.252381
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.899595952034, total energy = -29.252381314738557

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: -29.252381
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.899595940113067, total energy = -29.2523813147385

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: -29.252381
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.899595945957117, total energy = -29.252381314738503

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: -29.252381
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.899595943093307, total energy = -29.252381314738493

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: -29.252381
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 2.8995959600899397, total energy = -29.252381314738535

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: -29.252381
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8995959602296373, total energy = -29.252381314738525

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: -29.252381
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 2.899595963349566, total energy = -29.252381314738525

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: -29.252381
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8995959549210966, total energy = -29.2523813147385

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: -23.273853
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 2.0922181306406857, total energy = -23.273853497229904

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: -23.273853
         Iterations: 31
         Function evaluations: 66
Results for this minimization:
  a = 2.092218133853749, total energy = -23.27385349722985

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: -29.252381
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 2.8995959870517263, total energy = -29.25238131473851

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: -27.133322
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.613292419724166, total energy = -27.133322266078828

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: -27.133322
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.613292418420315, total energy = -27.133322266078842

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: -27.133322
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.613292417209595, total energy = -27.13332226607884

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: -29.252381
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.899595968192444, total energy = -29.25238131473851

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: -29.252381
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 2.8995959604857484, total energy = -29.252381314738532

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: -29.252381
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.899595971405505, total energy = -29.252381314738525

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: -29.252381
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.8995959681924433, total energy = -29.252381314738518

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: -29.252381
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.8995959856547424, total energy = -29.252381314738507

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: -29.252381
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8995959778316314, total energy = -29.252381314738532

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: -29.252381
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.899595969542861, total energy = -29.252381314738518

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: -29.252381
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8995959718944486, total energy = -29.252381314738532

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: -29.252381
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8995959732565098, total energy = -29.252381314738518

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: -29.252381
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8995959685882524, total energy = -29.25238131473851

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: -29.252381
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.899595982488244, total energy = -29.252381314738493

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: -29.252381
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.899595974339174, total energy = -29.25238131473852

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: -0.042230
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 5.971680471301083, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 5.9716804712079465, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 5.971680470556021, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 5.971680472511802, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 5.97168047018349, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 5.971680472511801, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 5.971680469810963, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 5.971680472325533, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 5.971680470556022, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 5.97168047260493, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 5.971680471114815, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 5.971680470975116, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 5.971680471114814, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 5.97168047153391, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 5.971680472791196, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 5.971680472511798, total energy = -0.04223015523365597

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: -0.042230
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.971680470975116, total energy = -0.04223015523365597

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.89959595] Angstroms and c = 3.788016289452217 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -27.326759
         Iterations: 76
         Function evaluations: 161
Results for this minimization:
  a = 2.6701746040153607, c = 3.8843776464106043, total energy = -27.326759085801033

Attempting to perform relaxation using initial lattice constant guess of a = [2.89959595] Angstroms and c = 4.024767307542981 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.252428
         Iterations: 83
         Function evaluations: 169
Results for this minimization:
  a = 2.9012074258501817, c = 4.730150186809249, total energy = -29.252427905700007

Attempting to perform relaxation using initial lattice constant guess of a = [2.89959595] Angstroms and c = 4.2615183256337446 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.252428
         Iterations: 70
         Function evaluations: 147
Results for this minimization:
  a = 2.901207405375391, c = 4.730150269784533, total energy = -29.25242790569999

Attempting to perform relaxation using initial lattice constant guess of a = [2.89959595] Angstroms and c = 4.498269343724509 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.252428
         Iterations: 67
         Function evaluations: 147
Results for this minimization:
  a = 2.9012074447714262, c = 4.7301501283300365, total energy = -29.25242790569998

Attempting to perform relaxation using initial lattice constant guess of a = [2.89959595] Angstroms and c = 4.735020361815273 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.252428
         Iterations: 64
         Function evaluations: 138
Results for this minimization:
  a = 2.9012074371121166, c = 4.7301501952381395, total energy = -29.25242790569999

Attempting to perform relaxation using initial lattice constant guess of a = [2.89959595] Angstroms and c = 4.971771379906037 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.252428
         Iterations: 66
         Function evaluations: 142
Results for this minimization:
  a = 2.901207429585284, c = 4.730150163545698, total energy = -29.25242790569999

Attempting to perform relaxation using initial lattice constant guess of a = [2.89959595] Angstroms and c = 5.2085223979968 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.252428
         Iterations: 74
         Function evaluations: 160
Results for this minimization:
  a = 2.901207418150351, c = 4.730150194243877, total energy = -29.252427905700003

Attempting to perform relaxation using initial lattice constant guess of a = [2.89959595] Angstroms and c = 5.445273416087565 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.252428
         Iterations: 78
         Function evaluations: 162
Results for this minimization:
  a = 2.9012074462710844, c = 4.730150141248324, total energy = -29.252427905700007

Attempting to perform relaxation using initial lattice constant guess of a = [2.89959595] Angstroms and c = 5.682024434178329 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -29.252428
         Iterations: 80
         Function evaluations: 170
Results for this minimization:
  a = 2.901207439630611, c = 4.730150195397771, total energy = -29.252427905699996

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

 Final lattice Constants:
   a = 2.9012074258501817 Angstroms, c = 4.730150186809249 Angstroms, c/a = 1.630407

 Total energy: -29.252427905700007 eV

 Cohesive energy: -7.313106976425002 eV/atom

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