Element = Lattice = Model = Element: Y
Lattice: hcp
Model: MEAM_LAMMPS_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_001
Computed model cutoff of 5.874999995827678 Angstroms
Computed isolated atomic energy of 0.0 eV for species Y
==============================================================================
==============================================================================
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: -17.485645
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 3.6150040030479476, total energy = -17.48564461361906
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: -17.485645
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 3.6150039989501233, total energy = -17.48564461361907
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: -17.485645
Iterations: 40
Function evaluations: 85
Results for this minimization:
a = 3.6150039937347174, total energy = -17.485644613619066
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: -17.485645
Iterations: 40
Function evaluations: 84
Results for this minimization:
a = 3.6150039900094373, total energy = -17.485644613619055
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: -17.485645
Iterations: 41
Function evaluations: 88
Results for this minimization:
a = 3.6150039687752766, total energy = -17.485644613619048
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: -17.485645
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 3.6150040075182943, total energy = -17.485644613619062
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: -17.485645
Iterations: 40
Function evaluations: 86
Results for this minimization:
a = 3.6150040140608324, total energy = -17.485644613619055
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: -17.485645
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 3.6150039954227395, total energy = -17.485644613619062
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: -17.485645
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 3.615004014968875, total energy = -17.485644613619055
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: -17.485645
Iterations: 37
Function evaluations: 77
Results for this minimization:
a = 3.615004005469384, total energy = -17.48564461361907
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: -17.485645
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 3.6150040056556474, total energy = -17.48564461361906
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: -17.485645
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 3.6150040080945445, total energy = -17.485644613619062
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: -17.485645
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 3.6150040086358786, total energy = -17.485644613619062
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: -17.485645
Iterations: 36
Function evaluations: 79
Results for this minimization:
a = 3.6150040021631886, total energy = -17.485644613619055
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: -17.485645
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 3.615003998205069, total energy = -17.48564461361906
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: -17.485645
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 3.615003986842931, total energy = -17.48564461361906
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: -17.485645
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 3.615004017669709, total energy = -17.485644613619062
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: -17.485645
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 3.615004002203932, total energy = -17.485644613619066
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: -17.485645
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 3.6150040169013673, total energy = -17.485644613619062
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: -17.485645
Iterations: 32
Function evaluations: 68
Results for this minimization:
a = 3.6150039788335566, total energy = -17.48564461361905
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: -17.485645
Iterations: 33
Function evaluations: 73
Results for this minimization:
a = 3.6150039777159693, total energy = -17.48564461361906
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: -17.485645
Iterations: 32
Function evaluations: 69
Results for this minimization:
a = 3.615004013141152, total energy = -17.485644613619055
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: -17.485645
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 3.615004009567201, total energy = -17.485644613619062
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: -17.485645
Iterations: 34
Function evaluations: 75
Results for this minimization:
a = 3.615003989817341, total energy = -17.485644613619066
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: -17.485645
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 3.615004014223813, total energy = -17.48564461361906
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: -17.485645
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 3.6150039781001397, total energy = -17.48564461361906
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: -17.485645
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 3.615004008536925, total energy = -17.485644613619062
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: -17.485645
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 3.61500399466604, total energy = -17.485644613619066
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: -17.485645
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 3.6150039855390763, total energy = -17.485644613619062
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: -17.485645
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 3.615003983117639, total energy = -17.485644613619062
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: -17.485645
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 3.615004023688381, total energy = -17.48564461361906
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: -17.485645
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 3.615003992384299, total energy = -17.485644613619062
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: -17.485645
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 3.6150040067732334, total energy = -17.48564461361906
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: -17.485645
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 3.615003983117637, total energy = -17.48564461361906
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: -17.485645
Iterations: 38
Function evaluations: 84
Results for this minimization:
a = 3.615004001674242, total energy = -17.485644613619062
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: -17.485645
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 3.615004004485674, total energy = -17.485644613619062
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: -17.485645
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 3.61500397797208, total energy = -17.485644613619062
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: -17.485645
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 3.61500400803925, total energy = -17.485644613619066
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: -17.485645
Iterations: 39
Function evaluations: 84
Results for this minimization:
a = 3.615003973990675, total energy = -17.485644613619055
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: -17.485645
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 3.6150040044914915, total energy = -17.485644613619062
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [3.615004] Angstroms and c = 4.722621448292532 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.492259
Iterations: 75
Function evaluations: 154
Results for this minimization:
a = 3.641002057811299, c = 5.820292272421029, total energy = -17.4922589821068
Attempting to perform relaxation using initial lattice constant guess of a = [3.615004] Angstroms and c = 5.017785288810815 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.492259
Iterations: 74
Function evaluations: 157
Results for this minimization:
a = 3.641002022282235, c = 5.820292291924565, total energy = -17.4922589821068
Attempting to perform relaxation using initial lattice constant guess of a = [3.615004] Angstroms and c = 5.312949129329098 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.492259
Iterations: 71
Function evaluations: 151
Results for this minimization:
a = 3.6410019947885273, c = 5.820292298380086, total energy = -17.4922589821068
Attempting to perform relaxation using initial lattice constant guess of a = [3.615004] Angstroms and c = 5.608112969847381 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.492259
Iterations: 73
Function evaluations: 161
Results for this minimization:
a = 3.6410020253591813, c = 5.820292254603997, total energy = -17.4922589821068
Attempting to perform relaxation using initial lattice constant guess of a = [3.615004] Angstroms and c = 5.903276810365664 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.492259
Iterations: 65
Function evaluations: 142
Results for this minimization:
a = 3.641002039835578, c = 5.820292241074247, total energy = -17.492258982106804
Attempting to perform relaxation using initial lattice constant guess of a = [3.615004] Angstroms and c = 6.198440650883947 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.492259
Iterations: 76
Function evaluations: 158
Results for this minimization:
a = 3.6410020110373402, c = 5.820292251817501, total energy = -17.492258982106808
Attempting to perform relaxation using initial lattice constant guess of a = [3.615004] Angstroms and c = 6.49360449140223 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.492259
Iterations: 75
Function evaluations: 157
Results for this minimization:
a = 3.6410020120003495, c = 5.820292283182828, total energy = -17.4922589821068
Attempting to perform relaxation using initial lattice constant guess of a = [3.615004] Angstroms and c = 6.788768331920513 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.492259
Iterations: 66
Function evaluations: 148
Results for this minimization:
a = 3.6410019892383776, c = 5.820292310549733, total energy = -17.492258982106797
Attempting to perform relaxation using initial lattice constant guess of a = [3.615004] Angstroms and c = 7.0839321724387965 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -17.492259
Iterations: 72
Function evaluations: 154
Results for this minimization:
a = 3.64100203904756, c = 5.820292287255294, total energy = -17.49225898210681
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 3.64100203904756 Angstroms, c = 5.820292287255294 Angstroms, c/a = 1.598541
Total energy: -17.49225898210681 eV
Cohesive energy: -4.373064745526703 eV/atom
==============================================================================
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