Element = Lattice = Model = Element: Ti
Lattice: hcp
Model: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
Computed model cutoff of 3.8837999892234825 Angstroms
Computed isolated atomic energy of 0.0 eV for species Ti
==============================================================================
==============================================================================
Starting optimization to find optimum lattice constant 'a' with c/a fixed to
sqrt(8/3)
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==============================================================================
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: -19.474511
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.902322202920917, total energy = -19.474510679663535
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: -19.474511
Iterations: 40
Function evaluations: 87
Results for this minimization:
a = 2.9023222180316215, total energy = -19.474510679663528
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: -19.474511
Iterations: 39
Function evaluations: 81
Results for this minimization:
a = 2.9023222103714943, total energy = -19.474510679663528
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: -19.474511
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.902322189509876, total energy = -19.474510679663524
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: -19.474511
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.9023222099989683, total energy = -19.474510679663528
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: -19.474511
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.902322195703165, total energy = -19.47451067966353
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: -19.474511
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 2.902322189928965, total energy = -19.474510679663524
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: -19.474511
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.9023222038522363, total energy = -19.474510679663528
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: -19.474511
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.9023221969604514, total energy = -19.47451067966352
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: -19.474511
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.902322187321262, total energy = -19.474510679663524
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: -19.474511
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.90232220441103, total energy = -19.474510679663528
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: -19.474511
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.9023222032526954, total energy = -19.47451067966353
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: -19.474511
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.9023221731185913, total energy = -19.474510679663517
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: -19.474511
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.9023222089163028, total energy = -19.474510679663524
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: -19.474511
Iterations: 32
Function evaluations: 68
Results for this minimization:
a = 2.9023221997544173, total energy = -19.474510679663528
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: -19.474511
Iterations: 32
Function evaluations: 70
Results for this minimization:
a = 2.9023222073912622, total energy = -19.474510679663524
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: -19.474511
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.902322199940681, total energy = -19.474510679663528
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: -19.474511
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.9023221973329782, total energy = -19.47451067966352
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: -19.474511
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.9023221999406807, total energy = -19.47451067966354
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: -19.474511
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.9023222178220736, total energy = -19.474510679663524
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: -19.474511
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.9023222019895916, total energy = -19.474510679663535
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: -19.474511
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.9023221972398443, total energy = -19.474510679663524
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: -19.474511
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.902322217822075, total energy = -19.474510679663524
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: -19.474511
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.9023221988172714, total energy = -19.474510679663528
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: -19.474511
Iterations: 36
Function evaluations: 75
Results for this minimization:
a = 2.9023222014307963, total energy = -19.474510679663528
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 3.7915778448035233 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.480151
Iterations: 75
Function evaluations: 157
Results for this minimization:
a = 2.9199669127642496, c = 4.682392134243155, total energy = -19.48015050828888
Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 4.028551460103744 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.480151
Iterations: 72
Function evaluations: 153
Results for this minimization:
a = 2.9199669085168405, c = 4.6823921360312175, total energy = -19.480150508288876
Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 4.265525075403964 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.480151
Iterations: 66
Function evaluations: 147
Results for this minimization:
a = 2.9199669212316346, c = 4.682392110795202, total energy = -19.480150508288872
Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 4.502498690704185 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.480151
Iterations: 62
Function evaluations: 136
Results for this minimization:
a = 2.919966885725616, c = 4.682392179127412, total energy = -19.48015050828887
Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 4.739472306004405 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.480151
Iterations: 70
Function evaluations: 143
Results for this minimization:
a = 2.9199669042891045, c = 4.682392115795355, total energy = -19.48015050828887
Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 4.9764459213046255 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.480151
Iterations: 66
Function evaluations: 142
Results for this minimization:
a = 2.919966911977178, c = 4.682392138429352, total energy = -19.48015050828887
Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 5.213419536604846 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.480151
Iterations: 68
Function evaluations: 151
Results for this minimization:
a = 2.9199669051917825, c = 4.682392174982908, total energy = -19.480150508288872
Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 5.450393151905066 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.480151
Iterations: 75
Function evaluations: 163
Results for this minimization:
a = 2.9199669079511485, c = 4.682392143744625, total energy = -19.48015050828888
Attempting to perform relaxation using initial lattice constant guess of a = [2.9023222] Angstroms and c = 5.687366767205287 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.480151
Iterations: 69
Function evaluations: 154
Results for this minimization:
a = 2.9199669013672516, c = 4.682392128217916, total energy = -19.480150508288876
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.9199669127642496 Angstroms, c = 4.682392134243155 Angstroms, c/a = 1.603577
Total energy: -19.48015050828888 eV
Cohesive energy: -4.87003762707222 eV/atom
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