Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_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: 35 Function evaluations: 75 Results for this minimization: a = 2.477989427745343, total energy = -17.71708567490596 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: 33 Function evaluations: 72 Results for this minimization: a = 2.4779894560575486, total energy = -17.717085674905963 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 = 2.477989456057548, total energy = -17.71708567490596 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 = 2.4779894370585684, total energy = -17.71708567490603 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: 34 Function evaluations: 74 Results for this minimization: a = 2.477989427279681, total energy = -17.71708567490597 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: 35 Function evaluations: 77 Results for this minimization: a = 2.477989439642988, total energy = -17.71708567490599 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: 76 Results for this minimization: a = 2.477989408309804, total energy = -17.717085674905935 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: 36 Function evaluations: 77 Results for this minimization: a = 2.477989428397267, total energy = -17.71708567490595 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: 77 Results for this minimization: a = 2.4779894337058046, total energy = -17.71708567490596 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 = 2.4779894488165155, total energy = -17.71708567490596 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: 79 Results for this minimization: a = 2.477989418804645, total energy = -17.71708567490598 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: 36 Function evaluations: 77 Results for this minimization: a = 2.477989458711818, total energy = -17.717085674905938 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: 38 Function evaluations: 81 Results for this minimization: a = 2.4779894172213925, total energy = -17.71708567490593 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: 80 Results for this minimization: a = 2.4779894290491917, total energy = -17.717085674905952 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: 76 Results for this minimization: a = 2.477989437058569, total energy = -17.71708567490602 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: 36 Function evaluations: 78 Results for this minimization: a = 2.477989456057545, total energy = -17.717085674905956 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: 34 Function evaluations: 73 Results for this minimization: a = 5.21558047940489, total energy = 0.0477313029938489 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: 69 Results for this minimization: a = 5.215580476680771, total energy = 0.047731302993848895 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 = 3.237231844693347 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 73 Function evaluations: 153 Results for this minimization: a = 2.483148147594788, c = 4.019864609793334, total energy = -17.718245854404525 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 3.439558834986681 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.483148175954606, c = 4.019864540985727, total energy = -17.71824585440454 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 3.6418858252800153 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 75 Function evaluations: 156 Results for this minimization: a = 2.4831481527341737, c = 4.019864640782117, total energy = -17.718245854404557 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 3.8442128155733495 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 65 Function evaluations: 141 Results for this minimization: a = 2.4831481931778567, c = 4.019864598261433, total energy = -17.718245854404508 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 4.046539805866684 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 65 Function evaluations: 141 Results for this minimization: a = 2.4831481679926646, c = 4.019864591945794, total energy = -17.718245854404543 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 4.2488667961600175 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 70 Function evaluations: 144 Results for this minimization: a = 2.4831481572759726, c = 4.019864600602682, total energy = -17.71824585440454 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 4.451193786453352 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 2.483148214381151, c = 4.019864548420681, total energy = -17.71824585440451 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 4.653520776746687 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 2.4831481761854084, c = 4.019864633959363, total energy = -17.718245854404554 Attempting to perform relaxation using initial lattice constant guess of a = [2.47798944] Angstroms and c = 4.855847767040021 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.718246 Iterations: 68 Function evaluations: 150 Results for this minimization: a = 2.483148182733334, c = 4.01986457448185, total energy = -17.71824585440454 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.4831481527341737 Angstroms, c = 4.019864640782117 Angstroms, c/a = 1.618858 Total energy: -17.718245854404557 eV Cohesive energy: -4.429561463601139 eV/atom ============================================================================== ==============================================================================