element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_mC16_8_2ab_2ab Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4296', '1.2839835', '0.86047344', '73.7038', '0.12959904', '0.45200171', '0.6562937', '0.45622602', '0.0036132714', '0.0012528882', '0.50350774', '0.010389116', '0.71081887', '0.75012486', '0.17861355', '0.35028925', '0.75733369', '0.62617009'] model name: EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0.87040096 0. 0.54799829] [0.3437063 0. 0.54377398] [0.28918113 0.75012486 0.82138645] [0.99638673 0. 0.99874711] [0.49649226 0. 0.98961088] [0.64971075 0.75733369 0.37382991]] spacegroup = 8 cell = [[6.4296, 0, 0], [0, 8.2555, 0], [1.55243638301, 0, 5.3102257510116]] ========================================= Step Time Energy fmax BFGS: 0 16:07:10 -79.012879 1.1349 BFGS: 1 16:07:10 -79.053535 1.1157 BFGS: 2 16:07:10 -79.152766 1.0550 BFGS: 3 16:07:10 -79.223344 0.9915 BFGS: 4 16:07:10 -79.273269 0.9259 BFGS: 5 16:07:10 -79.309685 0.8592 BFGS: 6 16:07:10 -79.338475 0.7920 BFGS: 7 16:07:10 -79.363836 0.7248 BFGS: 8 16:07:10 -79.388226 0.6577 BFGS: 9 16:07:10 -79.412797 0.5908 BFGS: 10 16:07:10 -79.437942 0.5240 BFGS: 11 16:07:10 -79.463652 0.4574 BFGS: 12 16:07:10 -79.489702 0.3912 BFGS: 13 16:07:10 -79.515723 0.3254 BFGS: 14 16:07:10 -79.541240 0.3384 BFGS: 15 16:07:10 -79.565687 0.3636 BFGS: 16 16:07:10 -79.588430 0.3853 BFGS: 17 16:07:10 -79.608791 0.4027 BFGS: 18 16:07:10 -79.626113 0.4145 BFGS: 19 16:07:10 -79.639905 0.4182 BFGS: 20 16:07:10 -79.650432 0.4074 BFGS: 21 16:07:10 -79.658125 0.3826 BFGS: 22 16:07:10 -79.674161 0.3163 BFGS: 23 16:07:10 -79.690593 0.2452 BFGS: 24 16:07:10 -79.707607 0.1822 BFGS: 25 16:07:10 -79.724191 0.1689 BFGS: 26 16:07:10 -79.739049 0.1395 BFGS: 27 16:07:10 -79.750628 0.0926 BFGS: 28 16:07:10 -79.756084 0.0619 BFGS: 29 16:07:10 -79.757361 0.0441 BFGS: 30 16:07:10 -79.758108 0.0287 BFGS: 31 16:07:10 -79.758200 0.0256 BFGS: 32 16:07:10 -79.758338 0.0225 BFGS: 33 16:07:10 -79.758493 0.0204 BFGS: 34 16:07:10 -79.758716 0.0208 BFGS: 35 16:07:10 -79.758896 0.0199 BFGS: 36 16:07:10 -79.759015 0.0203 BFGS: 37 16:07:10 -79.759103 0.0182 BFGS: 38 16:07:10 -79.759206 0.0139 BFGS: 39 16:07:10 -79.759310 0.0166 BFGS: 40 16:07:10 -79.759385 0.0177 BFGS: 41 16:07:10 -79.759436 0.0154 BFGS: 42 16:07:10 -79.759489 0.0110 BFGS: 43 16:07:10 -79.759553 0.0113 BFGS: 44 16:07:10 -79.759608 0.0125 BFGS: 45 16:07:10 -79.759643 0.0155 BFGS: 46 16:07:10 -79.759670 0.0152 BFGS: 47 16:07:10 -79.759709 0.0124 BFGS: 48 16:07:10 -79.759758 0.0075 BFGS: 49 16:07:10 -79.759794 0.0058 BFGS: 50 16:07:10 -79.759809 0.0061 BFGS: 51 16:07:10 -79.759815 0.0065 BFGS: 52 16:07:10 -79.759823 0.0060 BFGS: 53 16:07:10 -79.759837 0.0046 BFGS: 54 16:07:10 -79.759852 0.0057 BFGS: 55 16:07:10 -79.759863 0.0058 BFGS: 56 16:07:10 -79.759871 0.0061 BFGS: 57 16:07:10 -79.759881 0.0071 BFGS: 58 16:07:10 -79.759898 0.0071 BFGS: 59 16:07:10 -79.759916 0.0055 BFGS: 60 16:07:10 -79.759927 0.0030 BFGS: 61 16:07:10 -79.759931 0.0037 BFGS: 62 16:07:10 -79.759932 0.0037 BFGS: 63 16:07:10 -79.759935 0.0033 BFGS: 64 16:07:10 -79.759939 0.0021 BFGS: 65 16:07:10 -79.759941 0.0013 BFGS: 66 16:07:10 -79.759942 0.0013 BFGS: 67 16:07:10 -79.759942 0.0013 BFGS: 68 16:07:10 -79.759942 0.0013 BFGS: 69 16:07:10 -79.759943 0.0012 BFGS: 70 16:07:10 -79.759943 0.0010 BFGS: 71 16:07:10 -79.759944 0.0008 BFGS: 72 16:07:10 -79.759944 0.0008 BFGS: 73 16:07:10 -79.759944 0.0007 BFGS: 74 16:07:10 -79.759944 0.0006 BFGS: 75 16:07:10 -79.759945 0.0006 BFGS: 76 16:07:10 -79.759945 0.0004 BFGS: 77 16:07:10 -79.759945 0.0003 BFGS: 78 16:07:10 -79.759945 0.0002 BFGS: 79 16:07:10 -79.759945 0.0002 BFGS: 80 16:07:10 -79.759945 0.0001 BFGS: 81 16:07:10 -79.759945 0.0001 BFGS: 82 16:07:10 -79.759945 0.0001 BFGS: 83 16:07:10 -79.759945 0.0000 BFGS: 84 16:07:10 -79.759945 0.0000 BFGS: 85 16:07:10 -79.759945 0.0000 BFGS: 86 16:07:10 -79.759945 0.0000 BFGS: 87 16:07:10 -79.759945 0.0000 BFGS: 88 16:07:10 -79.759945 0.0000 BFGS: 89 16:07:10 -79.759945 0.0000 BFGS: 90 16:07:10 -79.759945 0.0000 BFGS: 91 16:07:10 -79.759945 0.0000 BFGS: 92 16:07:10 -79.759945 0.0000 BFGS: 93 16:07:10 -79.759945 0.0000 BFGS: 94 16:07:10 -79.759945 0.0000 BFGS: 95 16:07:10 -79.759945 0.0000 BFGS: 96 16:07:10 -79.759945 0.0000 BFGS: 97 16:07:10 -79.759945 0.0000 BFGS: 98 16:07:10 -79.759945 0.0000 BFGS: 99 16:07:10 -79.759945 0.0000 BFGS: 100 16:07:10 -79.759945 0.0000 BFGS: 101 16:07:10 -79.759945 0.0000 BFGS: 102 16:07:10 -79.759945 0.0000 BFGS: 103 16:07:10 -79.759945 0.0000 BFGS: 104 16:07:10 -79.759945 0.0000 BFGS: 105 16:07:10 -79.759945 0.0000 BFGS: 106 16:07:10 -79.759945 0.0000 BFGS: 107 16:07:10 -79.759945 0.0000 BFGS: 108 16:07:10 -79.759945 0.0000 BFGS: 109 16:07:10 -79.759945 0.0000 BFGS: 110 16:07:10 -79.759945 0.0000 BFGS: 111 16:07:10 -79.759945 0.0000 BFGS: 112 16:07:10 -79.759945 0.0000 BFGS: 113 16:07:10 -79.759945 0.0000 BFGS: 114 16:07:10 -79.759945 0.0000 BFGS: 115 16:07:10 -79.759945 0.0000 BFGS: 116 16:07:10 -79.759945 0.0000 BFGS: 117 16:07:10 -79.759945 0.0000 BFGS: 118 16:07:10 -79.759945 0.0000 BFGS: 119 16:07:10 -79.759945 0.0000 BFGS: 120 16:07:10 -79.759945 0.0000 BFGS: 121 16:07:10 -79.759945 0.0000 Minimization converged after 121 steps. Maximum force component: 9.84579835022758e-09 eV/Angstrom Maximum stress component: 2.378765817613535e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[8.59177332e-01 0.00000000e+00 5.39496050e-01] [3.59177332e-01 5.00000000e-01 5.39496050e-01] [3.59177332e-01 0.00000000e+00 5.39496050e-01] [8.59177332e-01 5.00000000e-01 5.39496050e-01] [2.87015171e-01 7.50000000e-01 8.28144695e-01] [2.87015171e-01 2.50000000e-01 8.28144695e-01] [7.87015171e-01 2.50000000e-01 8.28144695e-01] [7.87015171e-01 7.50000000e-01 8.28144695e-01] [9.94188365e-01 1.95850373e-34 9.99451919e-01] [4.94188365e-01 5.00000000e-01 9.99451919e-01] [4.94188365e-01 0.00000000e+00 9.99451919e-01] [9.94188365e-01 5.00000000e-01 9.99451919e-01] [6.52004138e-01 7.50000000e-01 3.68188826e-01] [6.52004138e-01 2.50000000e-01 3.68188826e-01] [1.52004138e-01 2.50000000e-01 3.68188826e-01] [1.52004138e-01 7.50000000e-01 3.68188826e-01]] cellpar = Cell([[6.291278451473608, 4.0241607257613414e-19, 0.03245873991101234], [5.245979702154644e-19, 8.850312228213415, -2.2316193325000557e-18], [1.5458605060965454, -9.096585484691841e-19, 5.233432987843408]]) forces = [[ 7.43959941e-09 6.23276053e-28 -7.25373223e-10] [ 7.43959941e-09 6.23276053e-28 -7.25373223e-10] [ 1.45921587e-09 1.70051976e-28 -3.89946193e-10] [ 1.45921587e-09 1.70051976e-28 -3.89946193e-10] [ 5.39073302e-09 8.24887488e-10 -7.25224335e-10] [ 5.39073302e-09 -8.24887488e-10 -7.25224335e-10] [ 5.39073302e-09 8.24887488e-10 -7.25224335e-10] [ 5.39073302e-09 -8.24887488e-10 -7.25224335e-10] [-9.84579835e-09 -6.00636155e-28 -2.01786913e-10] [-9.84579835e-09 -6.00636155e-28 -2.01786913e-10] [-3.95890719e-09 -4.79533657e-28 1.15211395e-09] [-3.95890719e-09 -4.79533657e-28 1.15211395e-09] [-2.93778798e-09 -4.30571917e-09 8.07720473e-10] [-2.93778798e-09 4.30571917e-09 8.07720473e-10] [-2.93778798e-09 -4.30571917e-09 8.07720473e-10] [-2.93778798e-09 4.30571917e-09 8.07720473e-10]] stress = [ 2.37876582e-11 2.34932384e-11 2.00459942e-11 -1.06019383e-30 9.04916548e-12 1.21313935e-30] energy per atom = -4.984996564301197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mC16_8_2ab_2ab, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.