Element = Lattice = Model = Element: Cr
Lattice: hcp
Model: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000
Computed model cutoff of 5.566713834404954 Angstroms
Computed isolated atomic energy of 0.0 eV for species Cr

==============================================================================
==============================================================================
 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 kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
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 kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
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 kimpy function "compute" failed:
  the model does not provide an Extension routine!  or
the model's Extension routine returns error!
Continuing...


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: -14.501684
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.573897410929208, total energy = -14.501684097506454

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: -14.501684
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.573897391487847, total energy = -14.501684097506507

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: -14.501684
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 2.573897389695051, total energy = -14.501684097506498

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: -14.501684
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5738973933737737, total energy = -14.50168409750648

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: -14.501684
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.5738973693805747, total energy = -14.50168409750648

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: -14.501684
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.573897415399553, total energy = -14.501684097506462

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: -14.501684
         Iterations: 35
         Function evaluations: 78
Results for this minimization:
  a = 2.5738973689265547, total energy = -14.501684097506525

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: -14.501684
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.5738973882049323, total energy = -14.501684097506494

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: -14.501684
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.5738973525352775, total energy = -14.501684097506484

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: -14.501684
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 2.573897367110476, total energy = -14.501684097506502

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: -14.501684
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.573897359147668, total energy = -14.501684097506491

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: -14.501684
         Iterations: 33
         Function evaluations: 72
Results for this minimization:
  a = 2.5738973945379255, total energy = -14.501684097506486

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: -14.501684
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 2.573897374316583, total energy = -14.5016840975065

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: -14.501684
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.5738973738159974, total energy = -14.50168409750649

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: -14.501684
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.57389735954348, total energy = -14.501684097506462

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: -14.501684
         Iterations: 35
         Function evaluations: 73
Results for this minimization:
  a = 2.5738974042236804, total energy = -14.501684097506482

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: -14.501684
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 2.5738973875239006, total energy = -14.501684097506473

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: -14.501684
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.573897372186183, total energy = -14.501684097506482

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: -14.501684
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.5738973852159672, total energy = -14.501684097506478

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: -14.501684
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.5738973693805747, total energy = -14.501684097506477

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: -14.501684
         Iterations: 36
         Function evaluations: 79
Results for this minimization:
  a = 2.5738973960746048, total energy = -14.501684097506471

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: -14.501684
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 2.57389733986929, total energy = -14.501684097506455

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: -14.501684
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.5738973631639976, total energy = -14.501684097506477

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: -14.501684
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 2.5738973990082705, total energy = -14.501684097506478

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: -14.501684
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.573897394351661, total energy = -14.501684097506475

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: -14.501684
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.5738973410567216, total energy = -14.50168409750644

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: -14.501684
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.573897378254331, total energy = -14.501684097506464

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: -0.455685
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.177042558975517, total energy = -0.4556850312481964

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: -0.455685
         Iterations: 33
         Function evaluations: 70
Results for this minimization:
  a = 5.177042547985911, total energy = -0.4556850312481961

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: -0.455685
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 5.177042552269995, total energy = -0.45568503124819654

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: -0.455685
         Iterations: 34
         Function evaluations: 74
Results for this minimization:
  a = 5.177042563766008, total energy = -0.4556850312481962

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: -0.455685
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 5.1770425509195785, total energy = -0.4556850312481965

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: -0.455685
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 5.177042555343361, total energy = -0.4556850312481965

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: -0.455685
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 5.177042554761282, total energy = -0.45568503124819665

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: -14.501684
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.5738973506959155, total energy = -14.501684097506448

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


Attempting to perform relaxation using initial lattice constant guess of a = [2.57389737] Angstroms and c = 3.362525442219843 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 76
         Function evaluations: 158
Results for this minimization:
  a = 2.5233409402092066, c = 4.381181021374504, total energy = -14.619639446218233

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389737] Angstroms and c = 3.5726832823585832 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 2.523340968202099, c = 4.3811809772164985, total energy = -14.619639446218226

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389737] Angstroms and c = 3.7828411224973233 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 2.52334096906268, c = 4.381181026654671, total energy = -14.619639446218233

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389737] Angstroms and c = 3.9929989626360634 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 70
         Function evaluations: 146
Results for this minimization:
  a = 2.5233409422177986, c = 4.381181025125494, total energy = -14.619639446218233

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389737] Angstroms and c = 4.203156802774803 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 65
         Function evaluations: 140
Results for this minimization:
  a = 2.52334094016959, c = 4.381181079055946, total energy = -14.619639446218232

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389737] Angstroms and c = 4.4133146429135435 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 67
         Function evaluations: 141
Results for this minimization:
  a = 2.5233409407380973, c = 4.38118107510568, total energy = -14.619639446218235

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389737] Angstroms and c = 4.623472483052284 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 74
         Function evaluations: 153
Results for this minimization:
  a = 2.5233409440005454, c = 4.381181032618922, total energy = -14.619639446218248

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389737] Angstroms and c = 4.833630323191024 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 76
         Function evaluations: 152
Results for this minimization:
  a = 2.5233409468515124, c = 4.381181051156574, total energy = -14.619639446218233

Attempting to perform relaxation using initial lattice constant guess of a = [2.57389737] Angstroms and c = 5.043788163329763 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -14.619639
         Iterations: 73
         Function evaluations: 153
Results for this minimization:
  a = 2.5233409443774883, c = 4.381181080115735, total energy = -14.619639446218242

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

 Final lattice Constants:
   a = 2.5233409440005454 Angstroms, c = 4.381181032618922 Angstroms, c/a = 1.736262

 Total energy: -14.619639446218248 eV

 Cohesive energy: -3.654909861554562 eV/atom

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