Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 Computed model cutoff of 6.992167540788672 Angstroms Computed isolated atomic energy of -0.09604918 eV for species Al ============================================================================== ============================================================================== 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)) 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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.compute" failed. Continuing... 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: -14.557395 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.955478549003601, total energy = -14.557395203610177 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: -14.557395 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9554783791303665, total energy = -14.557395203610263 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: -14.557395 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9554785221815125, total energy = -14.557395203610232 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: -14.557395 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9554783944971863, total energy = -14.557395203610321 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: -14.557395 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9554784409701815, total energy = -14.557395203610376 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: -14.557395 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.9554784893989563, total energy = -14.557395203610284 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: -14.557395 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.9554784221574666, total energy = -14.557395203610298 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: -14.557395 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.955478462576866, total energy = -14.557395203610353 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: -14.557395 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.9554784716834552, total energy = -14.557395203610332 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: -14.557395 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.955478549282998, total energy = -14.557395203610177 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: -14.557395 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.955478406511247, total energy = -14.557395203610273 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: -14.557395 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.955478407908231, total energy = -14.557395203610389 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: -14.557395 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.9554783944971854, total energy = -14.557395203610334 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: -14.557395 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.9554784625768655, total energy = -14.557395203610342 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: -14.557395 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.9554784872336306, total energy = -14.55739520361027 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: -14.557395 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.955478548828978, total energy = -14.557395203610177 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: -14.557395 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9554785004351265, total energy = -14.557395203610252 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: -14.557395 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.9554783754050726, total energy = -14.557395203610259 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: -14.557395 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.9554783939383933, total energy = -14.557395203610305 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: -14.557395 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.955478522181509, total energy = -14.557395203610257 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: -14.557395 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.955478424388275, total energy = -14.557395203610373 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: -14.557395 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9554784540086945, total energy = -14.557395203610303 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: -14.557395 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.955478416601544, total energy = -14.557395203610342 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: -14.557395 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.955478440970184, total energy = -14.557395203610367 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: -14.557395 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.955478454899272, total energy = -14.557395203610305 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: -14.557395 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.9554784893989563, total energy = -14.55739520361028 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: -14.557395 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.9554784024134237, total energy = -14.557395203610373 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: -14.557395 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.9554784398205793, total energy = -14.557395203610323 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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 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 = 6.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 6.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.557395 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.9554784117499366, total energy = -14.557395203610293 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.557395 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.955478522181509, total energy = -14.557395203610259 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.557395 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.9554784030653476, total energy = -14.557395203610346 Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.557395 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9554785013198774, total energy = -14.557395203610282 Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.557395 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.955478394497182, total energy = -14.557395203610344 Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.557395 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.955478470772505, total energy = -14.557395203610303 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.557395 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.9554784625768638, total energy = -14.557395203610339 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.95547841] Angstroms and c = 3.861020824100464 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.573247 Iterations: 75 Function evaluations: 156 Results for this minimization: a = 3.029881202758122, c = 4.6557959551245744, total energy = -14.573247173284196 Attempting to perform relaxation using initial lattice constant guess of a = [2.95547841] Angstroms and c = 4.102334625606743 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.573247 Iterations: 68 Function evaluations: 150 Results for this minimization: a = 3.0298812307036727, c = 4.655795882863565, total energy = -14.573247173284194 Attempting to perform relaxation using initial lattice constant guess of a = [2.95547841] Angstroms and c = 4.343648427113022 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.573247 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 3.0298811874178453, c = 4.655796040292982, total energy = -14.573247173284162 Attempting to perform relaxation using initial lattice constant guess of a = [2.95547841] Angstroms and c = 4.584962228619301 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.573247 Iterations: 61 Function evaluations: 137 Results for this minimization: a = 3.029881244755457, c = 4.65579588387307, total energy = -14.573247173284182 Attempting to perform relaxation using initial lattice constant guess of a = [2.95547841] Angstroms and c = 4.82627603012558 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.573247 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 3.029881224239273, c = 4.655795910422537, total energy = -14.57324717328419 Attempting to perform relaxation using initial lattice constant guess of a = [2.95547841] Angstroms and c = 5.067589831631859 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.573247 Iterations: 73 Function evaluations: 156 Results for this minimization: a = 3.0298811491520894, c = 4.655796064453023, total energy = -14.573247173284159 Attempting to perform relaxation using initial lattice constant guess of a = [2.95547841] Angstroms and c = 5.308903633138138 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.573247 Iterations: 71 Function evaluations: 156 Results for this minimization: a = 3.029881159738767, c = 4.65579585543346, total energy = -14.57324717328416 Attempting to perform relaxation using initial lattice constant guess of a = [2.95547841] Angstroms and c = 5.550217434644417 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.573247 Iterations: 79 Function evaluations: 164 Results for this minimization: a = 3.0298812230248657, c = 4.655795874985914, total energy = -14.5732471732842 Attempting to perform relaxation using initial lattice constant guess of a = [2.95547841] Angstroms and c = 5.791531236150696 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.573247 Iterations: 75 Function evaluations: 159 Results for this minimization: a = 3.0298810999984482, c = 4.6557961715872125, total energy = -14.573247173284154 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.0298812230248657 Angstroms, c = 4.655795874985914 Angstroms, c/a = 1.536627 Total energy: -14.5732471732842 eV Cohesive energy: -3.64331179332105 eV/atom ============================================================================== ==============================================================================