Element = Lattice = Model = Element: Mo
Lattice: hcp
Model: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
Computed model cutoff of 4.679999991580872 Angstroms
Computed isolated atomic energy of 0.0 eV for species Mo
==============================================================================
==============================================================================
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: -25.947637
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.7409043788909946, total energy = -25.94763732055411
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: -25.947637
Iterations: 41
Function evaluations: 88
Results for this minimization:
a = 2.740904375421814, total energy = -25.94763732055414
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: -25.947637
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.740904364734888, total energy = -25.94763732055413
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: -25.947637
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.740904370602227, total energy = -25.94763732055411
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: -25.947637
Iterations: 38
Function evaluations: 83
Results for this minimization:
a = 2.7409043666906685, total energy = -25.94763732055411
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: -25.947637
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.740904377214613, total energy = -25.94763732055412
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: -25.947637
Iterations: 36
Function evaluations: 75
Results for this minimization:
a = 2.740904371999205, total energy = -25.947637320554115
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: -25.947637
Iterations: 36
Function evaluations: 75
Results for this minimization:
a = 2.7409043648221996, total energy = -25.947637320554115
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: -25.947637
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.740904361009599, total energy = -25.947637320554122
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: -25.947637
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.740904371812941, total energy = -25.947637320554122
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: -25.947637
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.740904364734888, total energy = -25.947637320554108
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: -25.947637
Iterations: 34
Function evaluations: 72
Results for this minimization:
a = 2.7409043667837967, total energy = -25.947637320554122
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: -25.947637
Iterations: 33
Function evaluations: 71
Results for this minimization:
a = 2.740904361009598, total energy = -25.947637320554115
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: -25.947637
Iterations: 33
Function evaluations: 70
Results for this minimization:
a = 2.740904371999205, total energy = -25.94763732055412
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: -25.947637
Iterations: 32
Function evaluations: 67
Results for this minimization:
a = 2.7409043818071956, total energy = -25.94763732055411
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: -25.947637
Iterations: 33
Function evaluations: 70
Results for this minimization:
a = 2.7409043767955157, total energy = -25.94763732055411
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: -25.947637
Iterations: 34
Function evaluations: 73
Results for this minimization:
a = 2.7409043669700615, total energy = -25.947637320554115
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: -25.947637
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.7409043919760734, total energy = -25.947637320554097
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: -25.947637
Iterations: 35
Function evaluations: 76
Results for this minimization:
a = 2.7409043893218037, total energy = -25.947637320554097
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: -25.947637
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.740904369135386, total energy = -25.947637320554126
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: -25.947637
Iterations: 35
Function evaluations: 73
Results for this minimization:
a = 2.740904369391499, total energy = -25.947637320554115
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: -25.947637
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.740904380753635, total energy = -25.94763732055412
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: -25.947637
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.7409043619409204, total energy = -25.94763732055412
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: -25.947637
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.740904370835049, total energy = -25.947637320554115
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: -25.947637
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.7409043550491323, total energy = -25.947637320554108
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: -25.947637
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.7409043767489507, total energy = -25.947637320554108
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: -25.947637
Iterations: 36
Function evaluations: 79
Results for this minimization:
a = 2.740904390811918, total energy = -25.94763732055412
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: -25.947637
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.740904369391501, total energy = -25.94763732055411
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: -25.947637
Iterations: 38
Function evaluations: 84
Results for this minimization:
a = 2.7409043584484563, total energy = -25.947637320554115
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: -25.947637
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.7409043894149345, total energy = -25.947637320554104
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: -25.947637
Iterations: 38
Function evaluations: 80
Results for this minimization:
a = 2.74090438403655, total energy = -25.94763732055411
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.74090438] Angstroms and c = 3.580702481890809 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -25.955301
Iterations: 69
Function evaluations: 146
Results for this minimization:
a = 2.7539067793005416, c = 4.432136778552853, total energy = -25.95530084839292
Attempting to perform relaxation using initial lattice constant guess of a = [2.74090438] Angstroms and c = 3.8044963870089847 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -25.955301
Iterations: 72
Function evaluations: 150
Results for this minimization:
a = 2.753906774939951, c = 4.432136798880377, total energy = -25.955300848392916
Attempting to perform relaxation using initial lattice constant guess of a = [2.74090438] Angstroms and c = 4.02829029212716 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -25.955301
Iterations: 69
Function evaluations: 143
Results for this minimization:
a = 2.753906795425436, c = 4.432136729009492, total energy = -25.955300848392923
Attempting to perform relaxation using initial lattice constant guess of a = [2.74090438] Angstroms and c = 4.2520841972453365 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -25.955301
Iterations: 70
Function evaluations: 148
Results for this minimization:
a = 2.753906783253661, c = 4.4321367891276955, total energy = -25.955300848392923
Attempting to perform relaxation using initial lattice constant guess of a = [2.74090438] Angstroms and c = 4.475878102363511 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -25.955301
Iterations: 70
Function evaluations: 149
Results for this minimization:
a = 2.753906797798364, c = 4.432136754408868, total energy = -25.955300848392923
Attempting to perform relaxation using initial lattice constant guess of a = [2.74090438] Angstroms and c = 4.699672007481688 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -25.955301
Iterations: 68
Function evaluations: 150
Results for this minimization:
a = 2.753906804892038, c = 4.432136786389999, total energy = -25.955300848392913
Attempting to perform relaxation using initial lattice constant guess of a = [2.74090438] Angstroms and c = 4.9234659125998625 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -25.955301
Iterations: 73
Function evaluations: 154
Results for this minimization:
a = 2.7539067937006227, c = 4.432136706160149, total energy = -25.955300848392913
Attempting to perform relaxation using initial lattice constant guess of a = [2.74090438] Angstroms and c = 5.147259817718039 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -25.955301
Iterations: 72
Function evaluations: 153
Results for this minimization:
a = 2.7539067697445763, c = 4.432136758131542, total energy = -25.955300848392913
Attempting to perform relaxation using initial lattice constant guess of a = [2.74090438] Angstroms and c = 5.371053722836214 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -25.955301
Iterations: 75
Function evaluations: 157
Results for this minimization:
a = 2.753906774782288, c = 4.432136787563172, total energy = -25.95530084839292
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.753906795425436 Angstroms, c = 4.432136729009492 Angstroms, c/a = 1.609400
Total energy: -25.955300848392923 eV
Cohesive energy: -6.488825212098231 eV/atom
==============================================================================
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