Element = Lattice = Model = Element: Ti
Lattice: hcp
Model: MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_000
Computed model cutoff of 4.79999999620023 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)
==============================================================================
==============================================================================
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: -19.480000
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.919999994337562, total energy = -19.480000000006964
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: -19.480000
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.9199999868869777, total energy = -19.48000000000696
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: -19.480000
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.9200000017881393, total energy = -19.480000000006964
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: -19.480000
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.920000001852174, total energy = -19.480000000006964
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: -19.480000
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.919999986886981, total energy = -19.48000000000696
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: -19.480000
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.92000000998378, total energy = -19.48000000000696
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: -19.480000
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.920000001974405, total energy = -19.48000000000696
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: -19.480000
Iterations: 37
Function evaluations: 77
Results for this minimization:
a = 2.9200000050477684, total energy = -19.480000000006964
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: -19.480000
Iterations: 36
Function evaluations: 79
Results for this minimization:
a = 2.920000004768373, total energy = -19.48000000000696
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: -19.480000
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.9200000016950076, total energy = -19.48000000000696
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: -19.480000
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.9200000002980246, total energy = -19.48000000000696
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: -19.480000
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.9200000083073956, total energy = -19.48000000000696
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: -19.480000
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.9199999981210567, total energy = -19.480000000006964
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: -19.480000
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.9200000057637228, total energy = -19.480000000006964
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: -19.480000
Iterations: 32
Function evaluations: 68
Results for this minimization:
a = 2.9200000120326886, total energy = -19.480000000006964
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: -19.480000
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.9199999952688813, total energy = -19.480000000006964
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: -19.480000
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.9200000142678606, total energy = -19.48000000000696
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: -19.480000
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.9200000129640102, total energy = -19.480000000006957
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: -19.480000
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.9200000002980238, total energy = -19.480000000006964
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: -19.480000
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.9199999986216416, total energy = -19.48000000000696
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: -19.480000
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.9199999902397398, total energy = -19.48000000000696
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: -19.480000
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.920000010728834, total energy = -19.48000000000696
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: -19.480000
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.920000006444752, total energy = -19.48000000000696
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: -19.480000
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.919999997352712, total energy = -19.480000000006964
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: -19.480000
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.920000003278253, total energy = -19.48000000000696
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: -19.480000
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.920000018179417, total energy = -19.48000000000696
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: -19.480000
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.9200000032782523, total energy = -19.48000000000696
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: -19.480000
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 2.9200000036653364, total energy = -19.480000000006964
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: -19.480000
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.9199999864678787, total energy = -19.480000000006957
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: -19.480000
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.920000005234032, total energy = -19.480000000006964
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: -19.480000
Iterations: 38
Function evaluations: 79
Results for this minimization:
a = 2.9199999994598342, total energy = -19.480000000006967
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: -19.480000
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.9200000039301783, total energy = -19.48000000000696
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.92] Angstroms and c = 3.8146720253886666 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.490771
Iterations: 70
Function evaluations: 153
Results for this minimization:
a = 2.945337374680874, c = 4.68740807537181, total energy = -19.490770904604855
Attempting to perform relaxation using initial lattice constant guess of a = [2.92] Angstroms and c = 4.053089026975458 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.490771
Iterations: 68
Function evaluations: 147
Results for this minimization:
a = 2.9453373839567627, c = 4.687408064332465, total energy = -19.490770904604855
Attempting to perform relaxation using initial lattice constant guess of a = [2.92] Angstroms and c = 4.2915060285622495 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.490771
Iterations: 63
Function evaluations: 138
Results for this minimization:
a = 2.9453373983009032, c = 4.687408016135933, total energy = -19.490770904604855
Attempting to perform relaxation using initial lattice constant guess of a = [2.92] Angstroms and c = 4.529923030149042 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.490771
Iterations: 65
Function evaluations: 138
Results for this minimization:
a = 2.945337406271411, c = 4.687408022064908, total energy = -19.490770904604855
Attempting to perform relaxation using initial lattice constant guess of a = [2.92] Angstroms and c = 4.768340031735834 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.490771
Iterations: 66
Function evaluations: 142
Results for this minimization:
a = 2.9453373952823387, c = 4.687408044275761, total energy = -19.490770904604858
Attempting to perform relaxation using initial lattice constant guess of a = [2.92] Angstroms and c = 5.006757033322625 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.490771
Iterations: 67
Function evaluations: 146
Results for this minimization:
a = 2.9453373866608707, c = 4.687408067320515, total energy = -19.490770904604858
Attempting to perform relaxation using initial lattice constant guess of a = [2.92] Angstroms and c = 5.245174034909416 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.490771
Iterations: 69
Function evaluations: 155
Results for this minimization:
a = 2.9453373903438944, c = 4.687408002852296, total energy = -19.490770904604855
Attempting to perform relaxation using initial lattice constant guess of a = [2.92] Angstroms and c = 5.483591036496208 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.490771
Iterations: 75
Function evaluations: 160
Results for this minimization:
a = 2.945337378265431, c = 4.687408053865, total energy = -19.490770904604858
Attempting to perform relaxation using initial lattice constant guess of a = [2.92] Angstroms and c = 5.7220080380830005 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -19.490771
Iterations: 69
Function evaluations: 150
Results for this minimization:
a = 2.9453373873258646, c = 4.687408044827263, total energy = -19.490770904604858
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.9453373952823387 Angstroms, c = 4.687408044275761 Angstroms, c/a = 1.591467
Total energy: -19.490770904604858 eV
Cohesive energy: -4.8726927261512145 eV/atom
==============================================================================
==============================================================================