Element = Lattice = Model = Element: Pm
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Computed model cutoff of 14.18309999845926 Angstroms
Computed isolated atomic energy of 0.0 eV for species Pm

==============================================================================
==============================================================================
 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 = 1.0 Angstroms and c = 1.632993161855452 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 1.125 Angstroms and c = 1.8371173070873836 Angstroms; the model cutoff was estimated to be 14.18309999845926 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:
Attempted to evaluate energy at a = 1.25 Angstroms and c = 2.041241452319315 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 1.375 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:
Attempted to evaluate energy at a = 1.375 Angstroms and c = 2.2453655975512468 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.8708305033855197, total energy = -107.96352350700091

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: -107.963524
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.8708305165171657, total energy = -107.96352350700079

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: -107.963524
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.8708305001258845, total energy = -107.96352350700062

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: -107.963524
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.870830507017672, total energy = -107.96352350700091

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: -107.963524
         Iterations: 39
         Function evaluations: 82
Results for this minimization:
  a = 3.8708305059000887, total energy = -107.96352350700111

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: -107.963524
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.870830506086352, total energy = -107.96352350700087

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: -107.963524
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.8708305032108905, total energy = -107.96352350700079

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: -107.963524
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.8708305289619567, total energy = -107.96352350700114

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: -107.963524
         Iterations: 37
         Function evaluations: 82
Results for this minimization:
  a = 3.8708305060863495, total energy = -107.96352350700082

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: -107.963524
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 3.870830486027992, total energy = -107.96352350700076

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: -107.963524
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 3.87083052694798, total energy = -107.96352350700087

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: -107.963524
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.8708305168896926, total energy = -107.9635235070006

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: -107.963524
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 3.870830503385516, total energy = -107.96352350700089

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: -107.963524
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.8708305172622204, total energy = -107.9635235070011

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: -107.963524
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.870830516517163, total energy = -107.96352350700072

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: -107.963524
         Iterations: 34
         Function evaluations: 75
Results for this minimization:
  a = 3.8708305232226854, total energy = -107.96352350700104

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: -107.963524
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 3.8708305001258854, total energy = -107.96352350700049

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: -107.963524
         Iterations: 32
         Function evaluations: 68
Results for this minimization:
  a = 3.8708305073436353, total energy = -107.96352350700094

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: -107.963524
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 3.8708305349573493, total energy = -107.96352350700096

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: -107.963524
         Iterations: 32
         Function evaluations: 71
Results for this minimization:
  a = 3.8708305209409444, total energy = -107.96352350700096

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: -107.963524
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.8708305172622204, total energy = -107.96352350700106

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: -107.963524
         Iterations: 33
         Function evaluations: 73
Results for this minimization:
  a = 3.8708305003121493, total energy = -107.96352350700096

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: -107.963524
         Iterations: 34
         Function evaluations: 72
Results for this minimization:
  a = 3.8708305060863495, total energy = -107.96352350700083

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: -107.963524
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 3.870830502244644, total energy = -107.96352350700077

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: -107.963524
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 3.8708305232226836, total energy = -107.96352350700099

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: -107.963524
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.870830506237689, total energy = -107.96352350700099

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: -107.963524
         Iterations: 37
         Function evaluations: 80
Results for this minimization:
  a = 3.8708305289619602, total energy = -107.96352350700114

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: -107.963524
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.8708305237814766, total energy = -107.96352350700103

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: -107.963524
         Iterations: 36
         Function evaluations: 80
Results for this minimization:
  a = 3.8708305060863495, total energy = -107.96352350700077

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: -107.963524
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 3.8708305267384255, total energy = -107.96352350700131

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: -107.963524
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.8708304860279874, total energy = -107.96352350700076

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: -107.963524
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.87083051763475, total energy = -107.96352350700099

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: -107.963524
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.8708305228501536, total energy = -107.96352350700103

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: -107.963524
         Iterations: 38
         Function evaluations: 80
Results for this minimization:
  a = 3.870830521271273, total energy = -107.96352350700082

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: -107.963524
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 3.8708305061794785, total energy = -107.96352350700109

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: -107.963524
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.870830514945554, total energy = -107.96352350700124

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: -107.963524
         Iterations: 37
         Function evaluations: 77
Results for this minimization:
  a = 3.870830503385509, total energy = -107.96352350700087

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: -107.963524
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.8708304925472454, total energy = -107.96352350700117

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: -107.963524
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.8708305172622204, total energy = -107.96352350700103

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: -107.963524
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.8708305376028864, total energy = -107.96352350700056

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: -107.963524
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.8708305165171586, total energy = -107.96352350700067

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: -107.963524
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.870830501879385, total energy = -107.9635235070009

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: -107.963524
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.870830523222681, total energy = -107.963523507001

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: -107.963524
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.870830525411293, total energy = -107.96352350700103

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: -107.963524
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.8708305001258827, total energy = -107.96352350700047

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: -107.963524
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 3.870830506179477, total energy = -107.96352350700107

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: -107.963524
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 3.8708305195817894, total energy = -107.96352350700055

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: -107.963524
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.8708305107196774, total energy = -107.96352350700091

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: -107.963524
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.8708305349573493, total energy = -107.96352350700094

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: -107.963524
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 3.8708305004285686, total energy = -107.96352350700106

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: -107.963524
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 3.8708305209409337, total energy = -107.96352350700091

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: -107.963524
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 3.8708305146312263, total energy = -107.96352350700083

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: -107.963524
         Iterations: 40
         Function evaluations: 84
Results for this minimization:
  a = 3.8708305059000816, total energy = -107.96352350700106

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: -107.963524
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.87083052075468, total energy = -107.96352350700111

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: -107.963524
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.870830468041826, total energy = -107.96352350700039

Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 39
         Function evaluations: 81
Results for this minimization:
  a = 3.870830510929216, total energy = -107.96352350700089

Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 3.8708305050968126, total energy = -107.96352350700116

Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.870830506179477, total energy = -107.96352350700116

Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.870830502244644, total energy = -107.96352350700074

Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 40
         Function evaluations: 87
Results for this minimization:
  a = 3.8708304785192045, total energy = -107.96352350700018

Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.870830523222673, total energy = -107.96352350700107

Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.8708305074134755, total energy = -107.96352350700103

Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.8708305062376853, total energy = -107.96352350700096

Attempting to perform relaxation using initial lattice constant guess of a = 9.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.8708305047475733, total energy = -107.96352350700082

Attempting to perform relaxation using initial lattice constant guess of a = 9.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.870830528961964, total energy = -107.96352350700099

Attempting to perform relaxation using initial lattice constant guess of a = 9.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.8708305038337008, total energy = -107.96352350700083

Attempting to perform relaxation using initial lattice constant guess of a = 9.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.870830520149312, total energy = -107.96352350700117

Attempting to perform relaxation using initial lattice constant guess of a = 9.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 40
         Function evaluations: 85
Results for this minimization:
  a = 3.870830497192215, total energy = -107.96352350700094

Attempting to perform relaxation using initial lattice constant guess of a = 10.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 40
         Function evaluations: 88
Results for this minimization:
  a = 3.8708305060863495, total energy = -107.96352350700079

Attempting to perform relaxation using initial lattice constant guess of a = 10.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 43
         Function evaluations: 91
Results for this minimization:
  a = 3.870830521886823, total energy = -107.9635235070013

Attempting to perform relaxation using initial lattice constant guess of a = 10.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 40
         Function evaluations: 86
Results for this minimization:
  a = 3.870830526738415, total energy = -107.96352350700131

Attempting to perform relaxation using initial lattice constant guess of a = 10.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 42
         Function evaluations: 89
Results for this minimization:
  a = 3.8708305216874495, total energy = -107.96352350700099

Attempting to perform relaxation using initial lattice constant guess of a = 10.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 89
Results for this minimization:
  a = 3.8708304906729563, total energy = -107.96352350700083

Attempting to perform relaxation using initial lattice constant guess of a = 10.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 86
Results for this minimization:
  a = 3.870830519939773, total energy = -107.96352350700103

Attempting to perform relaxation using initial lattice constant guess of a = 10.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.8708305176347535, total energy = -107.96352350700101

Attempting to perform relaxation using initial lattice constant guess of a = 10.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 42
         Function evaluations: 90
Results for this minimization:
  a = 3.870830492489027, total energy = -107.96352350700063

Attempting to perform relaxation using initial lattice constant guess of a = 11.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.8708305228501465, total energy = -107.96352350700096

Attempting to perform relaxation using initial lattice constant guess of a = 11.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.870830489532086, total energy = -107.96352350700077

Attempting to perform relaxation using initial lattice constant guess of a = 11.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 42
         Function evaluations: 88
Results for this minimization:
  a = 3.870830521271273, total energy = -107.9635235070008

Attempting to perform relaxation using initial lattice constant guess of a = 11.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 88
Results for this minimization:
  a = 3.8708304917730914, total energy = -107.96352350700067

Attempting to perform relaxation using initial lattice constant guess of a = 11.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 41
         Function evaluations: 87
Results for this minimization:
  a = 3.8708305168896775, total energy = -107.9635235070007

Attempting to perform relaxation using initial lattice constant guess of a = 11.625 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 = 11.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1625000000000156 Angstroms and c = -1.8983545506569885 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 11.75 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 = 11.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1750000000000078 Angstroms and c = -1.9187669651801689 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 11.875 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 = 11.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 12.0 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 = 12.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2000000000000313 Angstroms and c = -1.9595917942265935 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 12.125 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 = 12.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2125000000000057 Angstroms and c = -1.980004208749745 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 12.25 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 = 12.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2250000000000156 Angstroms and c = -2.000416623272954 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 12.375 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 = 12.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2375000000000256 Angstroms and c = -2.0208290377961635 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 12.5 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 = 12.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.25 Angstroms and c = -2.041241452319315 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 12.625 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 = 12.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2625000000000313 Angstroms and c = -2.0616538668425592 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 12.75 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 = 12.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2750000000000057 Angstroms and c = -2.0820662813657105 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 12.875 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 = 12.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.2875000000000156 Angstroms and c = -2.10247869588892 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 13.0 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 = 13.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3000000000000256 Angstroms and c = -2.1228911104121293 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 13.125 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 = 13.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3125 Angstroms and c = -2.143303524935281 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 13.25 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 = 13.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3250000000000313 Angstroms and c = -2.163715939458525 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 13.375 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 = 13.375 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3375000000000057 Angstroms and c = -2.1841283539816763 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 13.5 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 = 13.5 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3500000000000156 Angstroms and c = -2.2045407685048857 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 13.625 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 = 13.625 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3625000000000256 Angstroms and c = -2.224953183028095 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 13.75 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 = 13.75 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.375 Angstroms and c = -2.2453655975512468 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 13.875 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 = 13.875 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.3875000000000313 Angstroms and c = -2.265778012074491 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 14.0 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 = 14.0 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4000000000000057 Angstroms and c = -2.286190426597642 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 14.125 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 = 14.125 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4125000000000156 Angstroms and c = -2.3066028411208515 Angstroms; the model cutoff was estimated to be 14.18309999845926 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 = 14.25 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 = 14.25 Angstroms
Exception message:
Attempted to evaluate energy at a = -1.4250000000000256 Angstroms and c = -2.327015255644061 Angstroms; the model cutoff was estimated to be 14.18309999845926 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...


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


Attempting to perform relaxation using initial lattice constant guess of a = [3.87083053] Angstroms and c = 5.05683182469215 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 69
         Function evaluations: 150
Results for this minimization:
  a = 3.8708047453597225, c = 6.321123869149119, total energy = -107.96352369298594

Attempting to perform relaxation using initial lattice constant guess of a = [3.87083053] Angstroms and c = 5.37288381373541 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 75
         Function evaluations: 158
Results for this minimization:
  a = 3.8708047520863977, c = 6.321123874301318, total energy = -107.96352369298609

Attempting to perform relaxation using initial lattice constant guess of a = [3.87083053] Angstroms and c = 5.688935802778669 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 3.8708047559238925, c = 6.321123889275517, total energy = -107.96352369298602

Attempting to perform relaxation using initial lattice constant guess of a = [3.87083053] Angstroms and c = 6.004987791821929 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 69
         Function evaluations: 152
Results for this minimization:
  a = 3.870804755705248, c = 6.321123822045509, total energy = -107.96352369298621

Attempting to perform relaxation using initial lattice constant guess of a = [3.87083053] Angstroms and c = 6.321039780865188 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 71
         Function evaluations: 152
Results for this minimization:
  a = 3.8708048314781722, c = 6.321123769600357, total energy = -107.96352369298592

Attempting to perform relaxation using initial lattice constant guess of a = [3.87083053] Angstroms and c = 6.637091769908448 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 70
         Function evaluations: 150
Results for this minimization:
  a = 3.8708048037304126, c = 6.321123765771254, total energy = -107.9635236929859

Attempting to perform relaxation using initial lattice constant guess of a = [3.87083053] Angstroms and c = 6.9531437589517076 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 76
         Function evaluations: 158
Results for this minimization:
  a = 3.870804784224164, c = 6.3211237202158195, total energy = -107.9635236929861

Attempting to perform relaxation using initial lattice constant guess of a = [3.87083053] Angstroms and c = 7.269195747994967 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 77
         Function evaluations: 166
Results for this minimization:
  a = 3.870804780169969, c = 6.32112380485515, total energy = -107.96352369298604

Attempting to perform relaxation using initial lattice constant guess of a = [3.87083053] Angstroms and c = 7.585247737038227 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -107.963524
         Iterations: 73
         Function evaluations: 155
Results for this minimization:
  a = 3.870804824407249, c = 6.3211237457012475, total energy = -107.96352369298559

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

 Final lattice Constants:
   a = 3.870804755705248 Angstroms, c = 6.321123822045509 Angstroms, c/a = 1.633026

 Total energy: -107.96352369298621 eV

 Cohesive energy: -26.990880923246554 eV/atom

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