Element = Lattice = Model = Element: Cu
Lattice: hcp
Model: MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_000
Computed model cutoff of 5.999999990463257 Angstroms
Computed isolated atomic energy of 0.0 eV for species Cu
==============================================================================
==============================================================================
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: -14.129949
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.5558984996750995, total energy = -14.129948553602699
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: -14.129949
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.5558985034003854, total energy = -14.129948553602706
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: -14.129949
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.555898505728692, total energy = -14.1299485536027
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: -14.129949
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.5558985078707392, total energy = -14.129948553602697
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: -14.129949
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.5558985095471165, total energy = -14.1299485536027
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: -14.129949
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.555898502329366, total energy = -14.129948553602699
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: -14.129949
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.5558985033072545, total energy = -14.129948553602699
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: -14.129949
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.555898497463204, total energy = -14.129948553602697
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: -14.129949
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.555898499488833, total energy = -14.129948553602699
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: -14.129949
Iterations: 35
Function evaluations: 77
Results for this minimization:
a = 2.555898493155838, total energy = -14.129948553602699
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: -14.129949
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.5558985050767657, total energy = -14.129948553602702
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: -14.129949
Iterations: 33
Function evaluations: 70
Results for this minimization:
a = 2.5558985060837585, total energy = -14.1299485536027
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: -14.129949
Iterations: 33
Function evaluations: 70
Results for this minimization:
a = 2.555898501421325, total energy = -14.1299485536027
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: -14.129949
Iterations: 33
Function evaluations: 70
Results for this minimization:
a = 2.555898505914957, total energy = -14.1299485536027
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: -14.129949
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.5558985099196434, total energy = -14.129948553602702
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: -14.129949
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.5558985058014505, total energy = -14.129948553602702
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: -14.129949
Iterations: 34
Function evaluations: 71
Results for this minimization:
a = 2.555898503819479, total energy = -14.129948553602699
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: -14.129949
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.5558985117822886, total energy = -14.1299485536027
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: -14.129949
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.555898506566881, total energy = -14.129948553602699
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: -14.129949
Iterations: 35
Function evaluations: 72
Results for this minimization:
a = 2.555898505914956, total energy = -14.129948553602699
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: -14.129949
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.5558985127601765, total energy = -14.1299485536027
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: -14.129949
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.5558985030744195, total energy = -14.1299485536027
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: -14.129949
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.555898495018482, total energy = -14.129948553602697
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: -14.129949
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.555898506008085, total energy = -14.129948553602702
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: -14.129949
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.555898505449295, total energy = -14.129948553602702
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: -14.129949
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.555898507870735, total energy = -14.129948553602704
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: -14.129949
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.555898499488828, total energy = -14.1299485536027
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: -14.129949
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.5558984995586798, total energy = -14.129948553602702
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: -14.129949
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.5558985083247485, total energy = -14.129948553602699
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: -14.129949
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.555898510386758, total energy = -14.129948553602702
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: -14.129949
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.555898506636733, total energy = -14.1299485536027
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: -14.129949
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 2.555898505356159, total energy = -14.1299485536027
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: -14.129949
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.555898502469063, total energy = -14.129948553602699
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: -14.129949
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.5558985125273415, total energy = -14.129948553602699
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: -14.129949
Iterations: 39
Function evaluations: 81
Results for this minimization:
a = 2.5558985078707326, total energy = -14.129948553602697
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: -14.129949
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.555898510981935, total energy = -14.129948553602704
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: -14.129949
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.555898501724001, total energy = -14.129948553602699
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: -14.129949
Iterations: 38
Function evaluations: 79
Results for this minimization:
a = 2.5558985024836147, total energy = -14.129948553602704
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: -14.129949
Iterations: 38
Function evaluations: 83
Results for this minimization:
a = 2.555898506939405, total energy = -14.129948553602702
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: -14.129949
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 2.555898501443151, total energy = -14.129948553602702
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: -14.129949
Iterations: 39
Function evaluations: 82
Results for this minimization:
a = 2.5558985050767573, total energy = -14.129948553602699
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.5558985] Angstroms and c = 3.339011822759531 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.130358
Iterations: 76
Function evaluations: 161
Results for this minimization:
a = 2.5516839565383913, c = 4.1875991210362224, total energy = -14.130357695285946
Attempting to perform relaxation using initial lattice constant guess of a = [2.5558985] Angstroms and c = 3.5477000616820016 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.130358
Iterations: 67
Function evaluations: 143
Results for this minimization:
a = 2.5516839487468, c = 4.187599130259874, total energy = -14.130357695285944
Attempting to perform relaxation using initial lattice constant guess of a = [2.5558985] Angstroms and c = 3.7563883006044723 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.130358
Iterations: 68
Function evaluations: 146
Results for this minimization:
a = 2.5516839646580474, c = 4.187599061711923, total energy = -14.130357695285944
Attempting to perform relaxation using initial lattice constant guess of a = [2.5558985] Angstroms and c = 3.965076539526943 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.130358
Iterations: 66
Function evaluations: 142
Results for this minimization:
a = 2.5516839646249774, c = 4.187599104467489, total energy = -14.130357695285944
Attempting to perform relaxation using initial lattice constant guess of a = [2.5558985] Angstroms and c = 4.173764778449414 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.130358
Iterations: 68
Function evaluations: 146
Results for this minimization:
a = 2.5516839592931344, c = 4.187599103159485, total energy = -14.13035769528595
Attempting to perform relaxation using initial lattice constant guess of a = [2.5558985] Angstroms and c = 4.382453017371884 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.130358
Iterations: 77
Function evaluations: 158
Results for this minimization:
a = 2.5516839591143192, c = 4.187599096594164, total energy = -14.130357695285944
Attempting to perform relaxation using initial lattice constant guess of a = [2.5558985] Angstroms and c = 4.591141256294355 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.130358
Iterations: 69
Function evaluations: 145
Results for this minimization:
a = 2.551683960669341, c = 4.187599079591957, total energy = -14.130357695285948
Attempting to perform relaxation using initial lattice constant guess of a = [2.5558985] Angstroms and c = 4.799829495216826 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.130358
Iterations: 73
Function evaluations: 152
Results for this minimization:
a = 2.551683967808356, c = 4.187599076855424, total energy = -14.130357695285946
Attempting to perform relaxation using initial lattice constant guess of a = [2.5558985] Angstroms and c = 5.008517734139296 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -14.130358
Iterations: 77
Function evaluations: 158
Results for this minimization:
a = 2.5516839708191057, c = 4.1875990768290965, total energy = -14.130357695285943
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.5516839592931344 Angstroms, c = 4.187599103159485 Angstroms, c/a = 1.641112
Total energy: -14.13035769528595 eV
Cohesive energy: -3.5325894238214874 eV/atom
==============================================================================
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