Element = Lattice = Model = Element: Ru Lattice: hcp Model: EAM_Dynamo_FortiniMendelevBuldyrev_2008_Ru__MO_114077951467_005 Computed model cutoff of 6.399402705580031 Angstroms Computed isolated atomic energy of 0.0 eV for species Ru ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -27.415973 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.675224030017853, total energy = -27.4159725995781 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: -27.415973 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.675223983824253, total energy = -27.415972599578105 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: -27.415973 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.6752239935100093, total energy = -27.41597259957797 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: -27.415973 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.67522405188065, total energy = -27.41597259957808 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: -27.415973 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.6752240200061363, total energy = -27.415972599578065 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: -27.415973 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.675224023452028, total energy = -27.41597259957804 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: -27.415973 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.675224009901285, total energy = -27.415972599578037 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: -27.415973 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.675224027532385, total energy = -27.415972599578087 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: -27.415973 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.675224025547505, total energy = -27.41597259957808 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: -27.415973 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.675224002450704, total energy = -27.415972599578023 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: -27.415973 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.675224013999104, total energy = -27.415972599578094 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: -27.415973 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.675223983824253, total energy = -27.415972599578105 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: -27.415973 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.6752240415662527, total energy = -27.415972599578044 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: -27.415973 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.6752240028232332, total energy = -27.415972599578023 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: -27.415973 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.6752240300178514, total energy = -27.415972599578105 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: -27.415973 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.675223983824252, total energy = -27.415972599578094 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: -27.415973 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.675223983824253, total energy = -27.415972599578126 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: -27.415973 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.6752240025438327, total energy = -27.41597259957809 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: -27.415973 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.6752240300178514, total energy = -27.41597259957809 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: -27.415973 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.6752240246511065, total energy = -27.415972599578023 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: -27.415973 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 2.6752240305067936, total energy = -27.415972599578122 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: -27.415973 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.6752240050409455, total energy = -27.415972599578048 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: -27.415973 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.6752239996800156, total energy = -27.415972599578048 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: -27.415973 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.6752239875495416, total energy = -27.41597259957806 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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "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)) Optimization terminated successfully. Current function value: -27.415973 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.675224002450699, total energy = -27.415972599578023 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: 34 Function evaluations: 99 Results for this minimization: a = 6.4625, total energy = 0.0 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: 34 Function evaluations: 99 Results for this minimization: a = 6.600000000000001, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 6.43125, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.5625, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.6937500000000005, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 98 Results for this minimization: a = 6.5, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.67522398] Angstroms and c = 3.494897977613365 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -27.458151 Iterations: 76 Function evaluations: 159 Results for this minimization: a = 2.7045503120078953, c = 4.287706314799857, total energy = -27.45815089502571 Attempting to perform relaxation using initial lattice constant guess of a = [2.67522398] Angstroms and c = 3.7133291012142 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -27.458151 Iterations: 78 Function evaluations: 161 Results for this minimization: a = 2.704550315100711, c = 4.287706334057896, total energy = -27.45815089502568 Attempting to perform relaxation using initial lattice constant guess of a = [2.67522398] Angstroms and c = 3.931760224815035 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -27.458151 Iterations: 75 Function evaluations: 156 Results for this minimization: a = 2.704550251323596, c = 4.287706377678804, total energy = -27.458150895025717 Attempting to perform relaxation using initial lattice constant guess of a = [2.67522398] Angstroms and c = 4.15019134841587 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -27.458151 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.7045502910599613, c = 4.287706313534565, total energy = -27.458150895025742 Attempting to perform relaxation using initial lattice constant guess of a = [2.67522398] Angstroms and c = 4.368622472016705 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -27.458151 Iterations: 73 Function evaluations: 153 Results for this minimization: a = 2.7045502906879886, c = 4.287706430178492, total energy = -27.458150895025717 Attempting to perform relaxation using initial lattice constant guess of a = [2.67522398] Angstroms and c = 4.58705359561754 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -27.458151 Iterations: 74 Function evaluations: 162 Results for this minimization: a = 2.7045502705562963, c = 4.287706390957397, total energy = -27.458150895025693 Attempting to perform relaxation using initial lattice constant guess of a = [2.67522398] Angstroms and c = 4.805484719218375 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -27.458151 Iterations: 65 Function evaluations: 143 Results for this minimization: a = 2.7045503104746778, c = 4.287706402776591, total energy = -27.458150895025717 Attempting to perform relaxation using initial lattice constant guess of a = [2.67522398] Angstroms and c = 5.0239158428192106 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -27.458151 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.7045503301673746, c = 4.287706327273438, total energy = -27.458150895025714 Attempting to perform relaxation using initial lattice constant guess of a = [2.67522398] Angstroms and c = 5.242346966420046 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -27.458151 Iterations: 71 Function evaluations: 157 Results for this minimization: a = 2.704550282469573, c = 4.287706434786084, total energy = -27.458150895025767 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.704550282469573 Angstroms, c = 4.287706434786084 Angstroms, c/a = 1.585368 Total energy: -27.458150895025767 eV Cohesive energy: -6.864537723756442 eV/atom ============================================================================== ==============================================================================