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 10:48:51 -79.012879 1.134884 BFGS: 1 10:48:51 -79.053535 1.115743 BFGS: 2 10:48:51 -79.152766 1.055044 BFGS: 3 10:48:51 -79.223344 0.991502 BFGS: 4 10:48:52 -79.273269 0.925930 BFGS: 5 10:48:52 -79.309685 0.859203 BFGS: 6 10:48:52 -79.338475 0.792030 BFGS: 7 10:48:52 -79.363836 0.724827 BFGS: 8 10:48:52 -79.388226 0.657744 BFGS: 9 10:48:52 -79.412797 0.590804 BFGS: 10 10:48:52 -79.437942 0.524021 BFGS: 11 10:48:52 -79.463652 0.457449 BFGS: 12 10:48:52 -79.489702 0.391196 BFGS: 13 10:48:52 -79.515723 0.325426 BFGS: 14 10:48:52 -79.541240 0.338383 BFGS: 15 10:48:52 -79.565687 0.363580 BFGS: 16 10:48:52 -79.588430 0.385273 BFGS: 17 10:48:52 -79.608791 0.402668 BFGS: 18 10:48:52 -79.626113 0.414470 BFGS: 19 10:48:52 -79.639905 0.418187 BFGS: 20 10:48:52 -79.650432 0.407411 BFGS: 21 10:48:52 -79.658125 0.382566 BFGS: 22 10:48:52 -79.674161 0.316300 BFGS: 23 10:48:52 -79.690593 0.245171 BFGS: 24 10:48:52 -79.707607 0.182212 BFGS: 25 10:48:52 -79.724191 0.168940 BFGS: 26 10:48:52 -79.739049 0.139506 BFGS: 27 10:48:52 -79.750628 0.092618 BFGS: 28 10:48:52 -79.756084 0.061891 BFGS: 29 10:48:52 -79.757361 0.044051 BFGS: 30 10:48:52 -79.758108 0.028733 BFGS: 31 10:48:52 -79.758200 0.025624 BFGS: 32 10:48:52 -79.758338 0.022458 BFGS: 33 10:48:52 -79.758493 0.020437 BFGS: 34 10:48:52 -79.758716 0.020832 BFGS: 35 10:48:52 -79.758896 0.019950 BFGS: 36 10:48:52 -79.759015 0.020310 BFGS: 37 10:48:52 -79.759103 0.018156 BFGS: 38 10:48:52 -79.759206 0.013934 BFGS: 39 10:48:52 -79.759310 0.016613 BFGS: 40 10:48:52 -79.759385 0.017653 BFGS: 41 10:48:52 -79.759436 0.015428 BFGS: 42 10:48:52 -79.759489 0.010991 BFGS: 43 10:48:52 -79.759553 0.011292 BFGS: 44 10:48:52 -79.759608 0.012482 BFGS: 45 10:48:52 -79.759643 0.015492 BFGS: 46 10:48:52 -79.759670 0.015186 BFGS: 47 10:48:52 -79.759709 0.012397 BFGS: 48 10:48:52 -79.759758 0.007512 BFGS: 49 10:48:52 -79.759794 0.005782 BFGS: 50 10:48:52 -79.759809 0.006076 BFGS: 51 10:48:52 -79.759815 0.006461 BFGS: 52 10:48:52 -79.759823 0.006026 BFGS: 53 10:48:52 -79.759837 0.004634 BFGS: 54 10:48:52 -79.759852 0.005710 BFGS: 55 10:48:52 -79.759863 0.005835 BFGS: 56 10:48:52 -79.759871 0.006131 BFGS: 57 10:48:52 -79.759881 0.007099 BFGS: 58 10:48:52 -79.759898 0.007136 BFGS: 59 10:48:52 -79.759916 0.005483 BFGS: 60 10:48:52 -79.759927 0.002987 BFGS: 61 10:48:52 -79.759931 0.003667 BFGS: 62 10:48:52 -79.759932 0.003748 BFGS: 63 10:48:52 -79.759935 0.003322 BFGS: 64 10:48:52 -79.759939 0.002136 BFGS: 65 10:48:52 -79.759941 0.001345 BFGS: 66 10:48:52 -79.759942 0.001324 BFGS: 67 10:48:52 -79.759942 0.001308 BFGS: 68 10:48:52 -79.759942 0.001282 BFGS: 69 10:48:52 -79.759943 0.001197 BFGS: 70 10:48:52 -79.759943 0.001034 BFGS: 71 10:48:52 -79.759944 0.000817 BFGS: 72 10:48:52 -79.759944 0.000784 BFGS: 73 10:48:52 -79.759944 0.000715 BFGS: 74 10:48:52 -79.759944 0.000620 BFGS: 75 10:48:52 -79.759945 0.000563 BFGS: 76 10:48:52 -79.759945 0.000402 BFGS: 77 10:48:52 -79.759945 0.000259 BFGS: 78 10:48:52 -79.759945 0.000217 BFGS: 79 10:48:52 -79.759945 0.000177 BFGS: 80 10:48:53 -79.759945 0.000122 BFGS: 81 10:48:53 -79.759945 0.000097 BFGS: 82 10:48:53 -79.759945 0.000063 BFGS: 83 10:48:53 -79.759945 0.000033 BFGS: 84 10:48:53 -79.759945 0.000021 BFGS: 85 10:48:53 -79.759945 0.000018 BFGS: 86 10:48:53 -79.759945 0.000013 BFGS: 87 10:48:53 -79.759945 0.000010 BFGS: 88 10:48:53 -79.759945 0.000004 BFGS: 89 10:48:53 -79.759945 0.000002 BFGS: 90 10:48:53 -79.759945 0.000001 BFGS: 91 10:48:53 -79.759945 0.000001 BFGS: 92 10:48:53 -79.759945 0.000001 BFGS: 93 10:48:53 -79.759945 0.000001 BFGS: 94 10:48:53 -79.759945 0.000001 BFGS: 95 10:48:53 -79.759945 0.000001 BFGS: 96 10:48:53 -79.759945 0.000000 BFGS: 97 10:48:53 -79.759945 0.000000 BFGS: 98 10:48:53 -79.759945 0.000000 BFGS: 99 10:48:53 -79.759945 0.000000 BFGS: 100 10:48:53 -79.759945 0.000000 BFGS: 101 10:48:53 -79.759945 0.000000 BFGS: 102 10:48:53 -79.759945 0.000000 BFGS: 103 10:48:53 -79.759945 0.000000 BFGS: 104 10:48:53 -79.759945 0.000000 BFGS: 105 10:48:53 -79.759945 0.000000 BFGS: 106 10:48:53 -79.759945 0.000000 BFGS: 107 10:48:53 -79.759945 0.000000 BFGS: 108 10:48:53 -79.759945 0.000000 BFGS: 109 10:48:53 -79.759945 0.000000 BFGS: 110 10:48:53 -79.759945 0.000000 BFGS: 111 10:48:53 -79.759945 0.000000 BFGS: 112 10:48:53 -79.759945 0.000000 BFGS: 113 10:48:53 -79.759945 0.000000 BFGS: 114 10:48:53 -79.759945 0.000000 BFGS: 115 10:48:53 -79.759945 0.000000 BFGS: 116 10:48:53 -79.759945 0.000000 BFGS: 117 10:48:53 -79.759945 0.000000 BFGS: 118 10:48:53 -79.759945 0.000000 BFGS: 119 10:48:53 -79.759945 0.000000 BFGS: 120 10:48:53 -79.759945 0.000000 BFGS: 121 10:48:53 -79.759945 0.000000 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.