Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 Computed model cutoff of 5.803749997019772 Angstroms Computed isolated atomic energy of 0.0 eV for species Ni ============================================================================== ============================================================================== 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 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 = 1.375 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 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 = 1.5 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 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 = 1.625 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 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 = 1.75 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 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 = 1.875 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... 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: -17.717086 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.477989469468595, total energy = -17.717085674905963 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: -17.717086 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.477989444183186, total energy = -17.717085674905984 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: -17.717086 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.477989437669749, total energy = -17.71708567490594 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: -17.717086 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.477989442367107, total energy = -17.71708567490596 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: -17.717086 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.4779894546372816, total energy = -17.717085674905974 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: -17.717086 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.477989412628813, total energy = -17.717085674905952 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: -17.717086 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.4779894193867222, total energy = -17.717085674905924 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: -17.717086 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.477989460527896, total energy = -17.71708567490593 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: -17.717086 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4779894480947386, total energy = -17.71708567490598 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: -17.717086 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.477989438921213, total energy = -17.717085674905945 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: -17.717086 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4779894304578187, total energy = -17.71708567490597 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.5 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 = 3.5 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.625 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 = 3.625 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... 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: -17.717086 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.477989445440471, total energy = -17.71708567490595 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: -17.717086 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.477989460527893, total energy = -17.717085674905924 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: -17.717086 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.477989444136618, total energy = -17.71708567490595 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: -17.717086 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.47798944944807, total energy = -17.71708567490597 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: -17.717086 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.477989425184201, total energy = -17.717085674905984 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 4.5 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.625 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 = 4.625 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.75 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 = 4.75 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... 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: 0.047731 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 5.215580477475307, total energy = 0.047731302993859304 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 6.25, total energy = 0.0 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: 0.047731 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 5.215580478589983, total energy = 0.04773130299385932 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: 0.000000 Iterations: 35 Function evaluations: 102 Results for this minimization: a = 6.037500000000001, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 5.9125, total energy = 0.0 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 6.050000000000001, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 5.90625, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.0375000000000005, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 98 Results for this minimization: a = 5.875, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 3.237231854000908 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 73 Function evaluations: 158 Results for this minimization: a = 2.48314812491921, c = 4.019864622973702, total energy = -17.718245854404575 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 3.439558844875965 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 73 Function evaluations: 154 Results for this minimization: a = 2.48314814136747, c = 4.019864642144188, total energy = -17.71824585440459 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 3.641885835751022 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 66 Function evaluations: 142 Results for this minimization: a = 2.48314818389711, c = 4.019864622237257, total energy = -17.718245854404568 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 3.844212826626079 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 64 Function evaluations: 145 Results for this minimization: a = 2.4831481506517825, c = 4.019864618858044, total energy = -17.71824585440462 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 4.046539817501136 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 63 Function evaluations: 144 Results for this minimization: a = 2.4831481122540513, c = 4.0198646355458925, total energy = -17.718245854404575 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 4.248866808376192 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 70 Function evaluations: 144 Results for this minimization: a = 2.4831481864195304, c = 4.0198645820693475, total energy = -17.718245854404575 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 4.45119379925125 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.4831481607533856, c = 4.019864615646995, total energy = -17.718245854404582 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 4.653520790126306 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.483148149954466, c = 4.019864618027989, total energy = -17.71824585440459 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 4.855847781001364 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 73 Function evaluations: 156 Results for this minimization: a = 2.483148134292724, c = 4.0198645071182435, total energy = -17.718245854404564 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.4831481506517825 Angstroms, c = 4.019864618858044 Angstroms, c/a = 1.618858 Total energy: -17.71824585440462 eV Cohesive energy: -4.429561463601155 eV/atom ============================================================================== ==============================================================================