Element = Lattice = Model = Element: W
Lattice: hcp
Model: MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_001
Computed model cutoff of 4.5000000042096095 Angstroms
Computed isolated atomic energy of 0.0 eV for species W
==============================================================================
==============================================================================
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: -33.853474
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.835606923699383, total energy = -33.85347384067394
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: -33.853474
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.8356069222092626, total energy = -33.853473840673935
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: -33.853474
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.8356069177389145, total energy = -33.85347384067395
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: -33.853474
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 2.835606920591096, total energy = -33.85347384067394
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: -33.853474
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.835606917459521, total energy = -33.85347384067394
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: -33.853474
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.8356068953871736, total energy = -33.85347384067393
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: -33.853474
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.835606893897057, total energy = -33.85347384067392
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: -33.853474
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.8356069177389145, total energy = -33.85347384067394
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: -33.853474
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.835606926679614, total energy = -33.853473840673935
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: -33.853474
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.8356069054454585, total energy = -33.85347384067394
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: -33.853474
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.8356069211615256, total energy = -33.85347384067395
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: -33.853474
Iterations: 34
Function evaluations: 71
Results for this minimization:
a = 2.8356069236993777, total energy = -33.85347384067394
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: -33.853474
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.8356069177389145, total energy = -33.85347384067395
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: -33.853474
Iterations: 33
Function evaluations: 70
Results for this minimization:
a = 2.8356069160625346, total energy = -33.85347384067394
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: -33.853474
Iterations: 32
Function evaluations: 71
Results for this minimization:
a = 2.8356069207191466, total energy = -33.85347384067394
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: -33.853474
Iterations: 33
Function evaluations: 70
Results for this minimization:
a = 2.835606910847127, total energy = -33.85347384067395
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: -33.853474
Iterations: 33
Function evaluations: 70
Results for this minimization:
a = 2.8356069177389145, total energy = -33.85347384067395
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: -33.853474
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.835606907028705, total energy = -33.85347384067395
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: -33.853474
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.8356068978086104, total energy = -33.853473840673935
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: -33.853474
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.8356069111556277, total energy = -33.85347384067395
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: -33.853474
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.8356069062836466, total energy = -33.85347384067394
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: -33.853474
Iterations: 35
Function evaluations: 74
Results for this minimization:
a = 2.835606913082299, total energy = -33.85347384067394
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: -33.853474
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.835606920532882, total energy = -33.85347384067394
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: -33.853474
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.8356069074943626, total energy = -33.853473840673935
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: -33.853474
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.8356069207191457, total energy = -33.85347384067394
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: -33.853474
Iterations: 37
Function evaluations: 77
Results for this minimization:
a = 2.835606911242941, total energy = -33.85347384067396
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: -33.853474
Iterations: 37
Function evaluations: 80
Results for this minimization:
a = 2.835606925236059, total energy = -33.853473840673935
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: -33.853474
Iterations: 38
Function evaluations: 83
Results for this minimization:
a = 2.835606915410608, total energy = -33.85347384067395
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: -33.853474
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.8356069213710686, total energy = -33.85347384067394
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: -33.853474
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.835606926679609, total energy = -33.853473840673935
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.83560691] Angstroms and c = 3.704421356615826 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -33.860264
Iterations: 75
Function evaluations: 158
Results for this minimization:
a = 2.8515082603348905, c = 4.579340507327991, total energy = -33.860264246493834
Attempting to perform relaxation using initial lattice constant guess of a = [2.83560691] Angstroms and c = 3.935947691404315 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -33.860264
Iterations: 77
Function evaluations: 159
Results for this minimization:
a = 2.851508271237236, c = 4.579340464411812, total energy = -33.86026424649383
Attempting to perform relaxation using initial lattice constant guess of a = [2.83560691] Angstroms and c = 4.167474026192805 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -33.860264
Iterations: 68
Function evaluations: 149
Results for this minimization:
a = 2.8515082736967843, c = 4.57934045445346, total energy = -33.860264246493834
Attempting to perform relaxation using initial lattice constant guess of a = [2.83560691] Angstroms and c = 4.399000360981294 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -33.860264
Iterations: 64
Function evaluations: 140
Results for this minimization:
a = 2.851508281871283, c = 4.5793405120142765, total energy = -33.86026424649382
Attempting to perform relaxation using initial lattice constant guess of a = [2.83560691] Angstroms and c = 4.630526695769783 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -33.860264
Iterations: 69
Function evaluations: 148
Results for this minimization:
a = 2.8515082663635187, c = 4.579340488021801, total energy = -33.86026424649384
Attempting to perform relaxation using initial lattice constant guess of a = [2.83560691] Angstroms and c = 4.862053030558272 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -33.860264
Iterations: 69
Function evaluations: 149
Results for this minimization:
a = 2.851508272868619, c = 4.57934047212945, total energy = -33.860264246493834
Attempting to perform relaxation using initial lattice constant guess of a = [2.83560691] Angstroms and c = 5.093579365346761 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -33.860264
Iterations: 69
Function evaluations: 146
Results for this minimization:
a = 2.851508275063507, c = 4.579340431120706, total energy = -33.86026424649383
Attempting to perform relaxation using initial lattice constant guess of a = [2.83560691] Angstroms and c = 5.32510570013525 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -33.860264
Iterations: 75
Function evaluations: 162
Results for this minimization:
a = 2.8515082697421916, c = 4.57934047361619, total energy = -33.860264246493834
Attempting to perform relaxation using initial lattice constant guess of a = [2.83560691] Angstroms and c = 5.556632034923739 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -33.860264
Iterations: 74
Function evaluations: 157
Results for this minimization:
a = 2.851508254797592, c = 4.579340557502532, total energy = -33.86026424649383
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.8515082663635187 Angstroms, c = 4.579340488021801 Angstroms, c/a = 1.605936
Total energy: -33.86026424649384 eV
Cohesive energy: -8.46506606162346 eV/atom
==============================================================================
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