Element = Lattice = Model = Element: H
Lattice: hcp
Model: EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
Computed model cutoff of 5.363363166153446 Angstroms
Computed isolated atomic energy of 0.0 eV for species H
==============================================================================
==============================================================================
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))
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms
Exception message:
Calling "kim_model.compute" failed.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms
Exception message:
Calling "kim_model.compute" failed.
Continuing...
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: -7.043821
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.3212779134511994, total energy = -7.043820839991809
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: -7.043821
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.3212779086083186, total energy = -7.0438208399918105
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: -7.043821
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.3212779019027954, total energy = -7.043820839991816
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: -7.043821
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.321277866419405, total energy = -7.043820839991793
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: -7.043821
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.3212779136374593, total energy = -7.043820839991807
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: -7.043821
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.321277917176486, total energy = -7.043820839991798
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: -7.043821
Iterations: 33
Function evaluations: 74
Results for this minimization:
a = 2.3212779136374597, total energy = -7.0438208399918
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: -7.043821
Iterations: 32
Function evaluations: 70
Results for this minimization:
a = 2.32127790581435, total energy = -7.043820839991801
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: -7.043821
Iterations: 33
Function evaluations: 69
Results for this minimization:
a = 2.3212779035791753, total energy = -7.043820839991794
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: -7.043821
Iterations: 33
Function evaluations: 73
Results for this minimization:
a = 2.3212778829038143, total energy = -7.043820839991801
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: -7.043821
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.3212779050460095, total energy = -7.043820839991811
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: -7.043821
Iterations: 34
Function evaluations: 74
Results for this minimization:
a = 2.3212778970599173, total energy = -7.043820839991797
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: -7.043821
Iterations: 36
Function evaluations: 78
Results for this minimization:
a = 2.321277880249544, total energy = -7.043820839991805
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: -7.043821
Iterations: 35
Function evaluations: 75
Results for this minimization:
a = 2.321277916431425, total energy = -7.043820839991789
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: -7.043821
Iterations: 36
Function evaluations: 75
Results for this minimization:
a = 2.3212778798188083, total energy = -7.043820839991796
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: -7.043821
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.321277900692074, total energy = -7.04382083999181
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: -7.043821
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.321277880249544, total energy = -7.043820839991805
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: -7.043821
Iterations: 36
Function evaluations: 76
Results for this minimization:
a = 2.3212778957560656, total energy = -7.043820839991802
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: -7.043821
Iterations: 37
Function evaluations: 78
Results for this minimization:
a = 2.3212778752844287, total energy = -7.043820839991802
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: -7.043821
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.321277884300798, total energy = -7.0438208399918025
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: -7.043821
Iterations: 37
Function evaluations: 79
Results for this minimization:
a = 2.321277883579019, total energy = -7.043820839991803
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: -7.043821
Iterations: 36
Function evaluations: 77
Results for this minimization:
a = 2.321277889609336, total energy = -7.043820839991805
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: -7.043821
Iterations: 37
Function evaluations: 77
Results for this minimization:
a = 2.3212778933462705, total energy = -7.043820839991805
Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3))
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.25 Angstroms
Exception message:
Calling "kim_model.compute" failed.
Continuing...
Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3))
Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.375 Angstroms
Exception message:
Calling "kim_model.compute" failed.
Continuing...
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: -7.043821
Iterations: 38
Function evaluations: 79
Results for this minimization:
a = 2.3212778961751566, total energy = -7.043820839991798
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: -7.043821
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.3212778828747096, total energy = -7.043820839991799
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: -7.043821
Iterations: 39
Function evaluations: 85
Results for this minimization:
a = 2.321277903634474, total energy = -7.043820839991805
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: -7.043821
Iterations: 38
Function evaluations: 82
Results for this minimization:
a = 2.3212779019027914, total energy = -7.043820839991801
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: -7.043821
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.3212778833694756, total energy = -7.0438208399917945
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: -7.043821
Iterations: 38
Function evaluations: 81
Results for this minimization:
a = 2.3212778830900724, total energy = -7.043820839991804
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: -7.043821
Iterations: 39
Function evaluations: 83
Results for this minimization:
a = 2.321277886955066, total energy = -7.043820839991805
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: -7.043821
Iterations: 40
Function evaluations: 86
Results for this minimization:
a = 2.321277878992263, total energy = -7.043820839991796
==============================================================================
==============================================================================
Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================
Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.032504752458749 = ([1.30639453] * a) Angstroms
Optimization terminated successfully.
Current function value: -7.050760
Iterations: 70
Function evaluations: 154
Results for this minimization:
a = 2.3033310029946112, c = 3.8518581222901336, total energy = -7.050759594115032
Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.2220362994874208 = ([1.38804419] * a) Angstroms
Optimization terminated successfully.
Current function value: -7.050760
Iterations: 73
Function evaluations: 151
Results for this minimization:
a = 2.30333099153443, c = 3.8518581325163206, total energy = -7.050759594115029
Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.4115678465160926 = ([1.46969385] * a) Angstroms
Optimization terminated successfully.
Current function value: -7.050760
Iterations: 65
Function evaluations: 141
Results for this minimization:
a = 2.303330992748136, c = 3.8518580776858897, total energy = -7.050759594115028
Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.6010993935447644 = ([1.5513435] * a) Angstroms
Optimization terminated successfully.
Current function value: -7.050760
Iterations: 71
Function evaluations: 147
Results for this minimization:
a = 2.3033309952932894, c = 3.851858101896399, total energy = -7.050759594115031
Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.790630940573436 = ([1.63299316] * a) Angstroms
Optimization terminated successfully.
Current function value: -7.050760
Iterations: 63
Function evaluations: 139
Results for this minimization:
a = 2.3033309977203564, c = 3.8518581039567077, total energy = -7.050759594115034
Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 3.980162487602108 = ([1.71464282] * a) Angstroms
Optimization terminated successfully.
Current function value: -7.050760
Iterations: 71
Function evaluations: 153
Results for this minimization:
a = 2.303330974467743, c = 3.851858149252691, total energy = -7.050759594115031
Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 4.16969403463078 = ([1.79629248] * a) Angstroms
Optimization terminated successfully.
Current function value: -7.050760
Iterations: 72
Function evaluations: 152
Results for this minimization:
a = 2.3033309971060962, c = 3.8518581375052032, total energy = -7.050759594115025
Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 4.359225581659452 = ([1.87794214] * a) Angstroms
Optimization terminated successfully.
Current function value: -7.050760
Iterations: 71
Function evaluations: 154
Results for this minimization:
a = 2.3033309839113585, c = 3.8518581380047854, total energy = -7.050759594115026
Attempting to perform relaxation using initial lattice constant guess of a = [2.3212779] Angstroms and c = 4.548757128688123 = ([1.95959179] * a) Angstroms
Optimization terminated successfully.
Current function value: -7.050760
Iterations: 75
Function evaluations: 157
Results for this minimization:
a = 2.3033309925599266, c = 3.8518580765619177, total energy = -7.050759594115033
==============================================================================
==============================================================================
Finished with optimization
==============================================================================
==============================================================================
Final lattice Constants:
a = 2.3033309977203564 Angstroms, c = 3.8518581039567077 Angstroms, c/a = 1.672299
Total energy: -7.050759594115034 eV
Cohesive energy: -1.7626898985287585 eV/atom
==============================================================================
==============================================================================