Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 Computed model cutoff of 5.9994399456680245 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 "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 "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 "compute" failed. 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 "compute" failed. 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 "compute" failed. 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 "compute" failed. 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 "compute" failed. 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 "compute" failed. 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: -17.334686 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.477956640720369, total energy = -17.334686391063805 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: -17.334686 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.4779566384851934, total energy = -17.33468639106381 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: -17.334686 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.477956669405103, total energy = -17.334686391063837 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: -17.334686 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.477956630510744, total energy = -17.33468639106384 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: -17.334686 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.4779566302895546, total energy = -17.334686391063805 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: -17.334686 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.47795662805438, total energy = -17.334686391063865 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: -17.334686 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.477956654375884, total energy = -17.33468639106394 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: -17.334686 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4779566958546626, total energy = -17.334686391063745 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: -17.334686 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.477956704050301, total energy = -17.33468639106375 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: -17.334686 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4779566295910627, total energy = -17.334686391063762 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: -17.334686 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.477956632524729, total energy = -17.33468639106382 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 "compute" failed. 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 "compute" failed. 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 "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.75 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 = 3.75 Angstroms Exception message: Calling "compute" failed. Continuing... 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: -17.334686 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.477956638531756, total energy = -17.3346863910639 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: -17.334686 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.477956634759902, total energy = -17.33468639106389 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: -17.334686 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.477956650214039, total energy = -17.334686391063777 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: -17.334686 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.477956640068439, total energy = -17.334686391063837 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: -17.334686 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.4779566352663096, total energy = -17.334686391063816 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 "compute" failed. 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 "compute" failed. 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 "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.0 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 = 5.0 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.125 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 = 5.125 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.25 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 = 5.25 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 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 = 5.375 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 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 = 5.5 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 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 = 5.75 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 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 = 5.875 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 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 = 6.300000000000001, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.47795665] Angstroms and c = 3.2371890175760263 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.342288 Iterations: 74 Function evaluations: 159 Results for this minimization: a = 2.4932679504408597, c = 3.9932424492592418, total energy = -17.342288418895993 Attempting to perform relaxation using initial lattice constant guess of a = [2.47795665] Angstroms and c = 3.439513331174528 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.342288 Iterations: 71 Function evaluations: 155 Results for this minimization: a = 2.4932679912979387, c = 3.9932423468551126, total energy = -17.342288418895997 Attempting to perform relaxation using initial lattice constant guess of a = [2.47795665] Angstroms and c = 3.64183764477303 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.342288 Iterations: 65 Function evaluations: 146 Results for this minimization: a = 2.493267944726699, c = 3.9932423353641537, total energy = -17.342288418895905 Attempting to perform relaxation using initial lattice constant guess of a = [2.47795665] Angstroms and c = 3.8441619583715316 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.342288 Iterations: 70 Function evaluations: 146 Results for this minimization: a = 2.4932680091016994, c = 3.9932423883480572, total energy = -17.342288418895972 Attempting to perform relaxation using initial lattice constant guess of a = [2.47795665] Angstroms and c = 4.046486271970034 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.342288 Iterations: 63 Function evaluations: 144 Results for this minimization: a = 2.493267986452671, c = 3.9932423620705495, total energy = -17.34228841889605 Attempting to perform relaxation using initial lattice constant guess of a = [2.47795665] Angstroms and c = 4.248810585568535 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.342288 Iterations: 73 Function evaluations: 151 Results for this minimization: a = 2.4932679477948563, c = 3.993242476292124, total energy = -17.342288418896004 Attempting to perform relaxation using initial lattice constant guess of a = [2.47795665] Angstroms and c = 4.451134899167037 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.342288 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.493267980177377, c = 3.9932425337306308, total energy = -17.34228841889599 Attempting to perform relaxation using initial lattice constant guess of a = [2.47795665] Angstroms and c = 4.653459212765538 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.342288 Iterations: 76 Function evaluations: 163 Results for this minimization: a = 2.49326799513019, c = 3.993242318614721, total energy = -17.342288418896025 Attempting to perform relaxation using initial lattice constant guess of a = [2.47795665] Angstroms and c = 4.855783526364041 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.342288 Iterations: 74 Function evaluations: 154 Results for this minimization: a = 2.493267929051601, c = 3.993242416490812, total energy = -17.342288418896015 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.493267986452671 Angstroms, c = 3.9932423620705495 Angstroms, c/a = 1.601610 Total energy: -17.34228841889605 eV Cohesive energy: -4.3355721047240126 eV/atom ============================================================================== ==============================================================================