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_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 ==== 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 16:07:08 -78.435796 0.7581 BFGS: 1 16:07:08 -78.464715 0.7389 BFGS: 2 16:07:08 -78.559511 0.6546 BFGS: 3 16:07:08 -78.607059 0.5759 BFGS: 4 16:07:08 -78.627353 0.5046 BFGS: 5 16:07:08 -78.641827 0.4599 BFGS: 6 16:07:08 -78.665616 0.4013 BFGS: 7 16:07:08 -78.691666 0.3438 BFGS: 8 16:07:08 -78.718941 0.3423 BFGS: 9 16:07:08 -78.746384 0.3674 BFGS: 10 16:07:08 -78.773019 0.3899 BFGS: 11 16:07:08 -78.797970 0.4094 BFGS: 12 16:07:08 -78.820515 0.4252 BFGS: 13 16:07:08 -78.840121 0.4363 BFGS: 14 16:07:08 -78.856512 0.4412 BFGS: 15 16:07:08 -78.869834 0.4374 BFGS: 16 16:07:08 -78.881107 0.4199 BFGS: 17 16:07:08 -78.892697 0.3818 BFGS: 18 16:07:08 -78.905910 0.3298 BFGS: 19 16:07:08 -78.921218 0.2704 BFGS: 20 16:07:08 -78.937164 0.2090 BFGS: 21 16:07:08 -78.951615 0.1861 BFGS: 22 16:07:08 -78.962623 0.1556 BFGS: 23 16:07:08 -78.969512 0.1554 BFGS: 24 16:07:08 -78.973148 0.1633 BFGS: 25 16:07:08 -78.979802 0.1462 BFGS: 26 16:07:08 -78.985419 0.1100 BFGS: 27 16:07:08 -78.989603 0.0886 BFGS: 28 16:07:08 -78.992313 0.0945 BFGS: 29 16:07:08 -78.994954 0.1045 BFGS: 30 16:07:08 -78.997272 0.0909 BFGS: 31 16:07:08 -78.998931 0.0766 BFGS: 32 16:07:08 -78.999861 0.0715 BFGS: 33 16:07:08 -79.000570 0.0626 BFGS: 34 16:07:08 -79.001499 0.0501 BFGS: 35 16:07:09 -79.002775 0.0526 BFGS: 36 16:07:09 -79.004123 0.0483 BFGS: 37 16:07:09 -79.005019 0.0389 BFGS: 38 16:07:09 -79.005456 0.0421 BFGS: 39 16:07:09 -79.005780 0.0488 BFGS: 40 16:07:09 -79.006202 0.0536 BFGS: 41 16:07:09 -79.006663 0.0524 BFGS: 42 16:07:09 -79.006998 0.0446 BFGS: 43 16:07:09 -79.007174 0.0360 BFGS: 44 16:07:09 -79.007309 0.0290 BFGS: 45 16:07:09 -79.007527 0.0247 BFGS: 46 16:07:09 -79.007860 0.0345 BFGS: 47 16:07:09 -79.008216 0.0359 BFGS: 48 16:07:09 -79.008440 0.0287 BFGS: 49 16:07:09 -79.008550 0.0310 BFGS: 50 16:07:09 -79.008652 0.0291 BFGS: 51 16:07:09 -79.008813 0.0221 BFGS: 52 16:07:09 -79.008997 0.0154 BFGS: 53 16:07:09 -79.009119 0.0163 BFGS: 54 16:07:09 -79.009168 0.0148 BFGS: 55 16:07:09 -79.009203 0.0117 BFGS: 56 16:07:09 -79.009250 0.0113 BFGS: 57 16:07:09 -79.009301 0.0082 BFGS: 58 16:07:09 -79.009327 0.0030 BFGS: 59 16:07:09 -79.009333 0.0018 BFGS: 60 16:07:09 -79.009334 0.0016 BFGS: 61 16:07:09 -79.009334 0.0014 BFGS: 62 16:07:09 -79.009336 0.0011 BFGS: 63 16:07:09 -79.009336 0.0010 BFGS: 64 16:07:09 -79.009337 0.0009 BFGS: 65 16:07:09 -79.009337 0.0008 BFGS: 66 16:07:09 -79.009337 0.0008 BFGS: 67 16:07:09 -79.009337 0.0008 BFGS: 68 16:07:09 -79.009337 0.0007 BFGS: 69 16:07:09 -79.009337 0.0005 BFGS: 70 16:07:09 -79.009337 0.0005 BFGS: 71 16:07:09 -79.009338 0.0005 BFGS: 72 16:07:09 -79.009338 0.0005 BFGS: 73 16:07:09 -79.009338 0.0005 BFGS: 74 16:07:09 -79.009338 0.0008 BFGS: 75 16:07:09 -79.009338 0.0008 BFGS: 76 16:07:09 -79.009338 0.0007 BFGS: 77 16:07:09 -79.009339 0.0005 BFGS: 78 16:07:09 -79.009339 0.0003 BFGS: 79 16:07:09 -79.009339 0.0002 BFGS: 80 16:07:09 -79.009339 0.0001 BFGS: 81 16:07:09 -79.009339 0.0001 BFGS: 82 16:07:09 -79.009339 0.0000 BFGS: 83 16:07:09 -79.009339 0.0000 BFGS: 84 16:07:09 -79.009339 0.0000 BFGS: 85 16:07:09 -79.009339 0.0000 BFGS: 86 16:07:09 -79.009339 0.0000 BFGS: 87 16:07:09 -79.009339 0.0000 BFGS: 88 16:07:09 -79.009339 0.0000 BFGS: 89 16:07:09 -79.009339 0.0000 BFGS: 90 16:07:09 -79.009339 0.0000 BFGS: 91 16:07:09 -79.009339 0.0000 BFGS: 92 16:07:09 -79.009339 0.0000 BFGS: 93 16:07:09 -79.009339 0.0000 BFGS: 94 16:07:09 -79.009339 0.0000 BFGS: 95 16:07:09 -79.009339 0.0000 BFGS: 96 16:07:09 -79.009339 0.0000 BFGS: 97 16:07:09 -79.009339 0.0000 BFGS: 98 16:07:09 -79.009339 0.0000 BFGS: 99 16:07:09 -79.009339 0.0000 BFGS: 100 16:07:09 -79.009339 0.0000 BFGS: 101 16:07:09 -79.009339 0.0000 BFGS: 102 16:07:09 -79.009339 0.0000 BFGS: 103 16:07:09 -79.009339 0.0000 BFGS: 104 16:07:09 -79.009339 0.0000 BFGS: 105 16:07:09 -79.009339 0.0000 BFGS: 106 16:07:09 -79.009339 0.0000 BFGS: 107 16:07:09 -79.009339 0.0000 BFGS: 108 16:07:09 -79.009339 0.0000 BFGS: 109 16:07:09 -79.009339 0.0000 BFGS: 110 16:07:09 -79.009339 0.0000 BFGS: 111 16:07:09 -79.009339 0.0000 BFGS: 112 16:07:10 -79.009339 0.0000 BFGS: 113 16:07:10 -79.009339 0.0000 BFGS: 114 16:07:10 -79.009339 0.0000 BFGS: 115 16:07:10 -79.009339 0.0000 BFGS: 116 16:07:10 -79.009339 0.0000 BFGS: 117 16:07:10 -79.009339 0.0000 BFGS: 118 16:07:10 -79.009339 0.0000 BFGS: 119 16:07:10 -79.009339 0.0000 BFGS: 120 16:07:10 -79.009339 0.0000 BFGS: 121 16:07:10 -79.009339 0.0000 BFGS: 122 16:07:10 -79.009339 0.0000 BFGS: 123 16:07:10 -79.009339 0.0000 BFGS: 124 16:07:10 -79.009339 0.0000 BFGS: 125 16:07:10 -79.009339 0.0000 BFGS: 126 16:07:10 -79.009339 0.0000 BFGS: 127 16:07:10 -79.009339 0.0000 BFGS: 128 16:07:10 -79.009339 0.0000 BFGS: 129 16:07:10 -79.009339 0.0000 BFGS: 130 16:07:10 -79.009339 0.0000 BFGS: 131 16:07:10 -79.009339 0.0000 BFGS: 132 16:07:10 -79.009339 0.0000 BFGS: 133 16:07:10 -79.009339 0.0000 BFGS: 134 16:07:10 -79.009339 0.0000 BFGS: 135 16:07:10 -79.009339 0.0000 BFGS: 136 16:07:10 -79.009339 0.0000 BFGS: 137 16:07:10 -79.009339 0.0000 BFGS: 138 16:07:10 -79.009339 0.0000 BFGS: 139 16:07:10 -79.009339 0.0000 BFGS: 140 16:07:10 -79.009339 0.0000 BFGS: 141 16:07:10 -79.009339 0.0000 BFGS: 142 16:07:10 -79.009339 0.0000 BFGS: 143 16:07:10 -79.009339 0.0000 BFGS: 144 16:07:10 -79.009339 0.0000 BFGS: 145 16:07:10 -79.009339 0.0000 BFGS: 146 16:07:10 -79.009339 0.0000 BFGS: 147 16:07:10 -79.009339 0.0000 BFGS: 148 16:07:10 -79.009339 0.0000 BFGS: 149 16:07:10 -79.009339 0.0000 BFGS: 150 16:07:10 -79.009339 0.0000 Minimization converged after 150 steps. Maximum force component: 9.024594729349048e-09 eV/Angstrom Maximum stress component: 5.2998434185442764e-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 = [[0.89350917 0. 0.53498974] [0.39350917 0.5 0.53498974] [0.33397612 0. 0.51931975] [0.83397612 0.5 0.51931975] [0.28252865 0.749718 0.84058492] [0.28252865 0.250282 0.84058492] [0.78252865 0.249718 0.84058492] [0.78252865 0.750282 0.84058492] [0.99857978 0. 0.99834159] [0.49857978 0.5 0.99834159] [0.4977862 0. 0.96470789] [0.9977862 0.5 0.96470789] [0.64793072 0.76288185 0.38601709] [0.64793072 0.23711815 0.38601709] [0.14793072 0.26288185 0.38601709] [0.14793072 0.73711815 0.38601709]] cellpar = Cell([[6.4367472237770595, 1.3127987647862198e-18, 0.05619116746508425], [1.8582939866460372e-18, 8.725004248660452, -7.90815276566341e-18], [1.6009261270814215, -4.146556893139148e-18, 5.0259546942868765]]) forces = [[ 2.54569844e-09 2.35579268e-27 -2.03563326e-09] [ 2.54569844e-09 2.35579268e-27 -2.03563326e-09] [-1.67653227e-09 -1.95610923e-27 1.79401113e-09] [-1.67653227e-09 -1.95610923e-27 1.79401113e-09] [ 3.40336357e-09 3.57807609e-09 -3.29836727e-10] [ 3.40336357e-09 -3.57807609e-09 -3.29836727e-10] [ 3.40336357e-09 3.57807609e-09 -3.29836727e-10] [ 3.40336357e-09 -3.57807609e-09 -3.29836727e-10] [-9.02459473e-09 -4.29820694e-27 2.67491238e-09] [-9.02459473e-09 -4.29820694e-27 2.67491238e-09] [ 1.39313074e-09 1.53448429e-27 -1.38882818e-09] [ 1.39313074e-09 1.53448429e-27 -1.38882818e-09] [-2.22146654e-11 -1.69708352e-09 -1.92394278e-10] [-2.22146654e-11 1.69708352e-09 -1.92394278e-10] [-2.22146654e-11 -1.69708352e-09 -1.92394278e-10] [-2.22146654e-11 1.69708352e-09 -1.92394278e-10]] stress = [ 4.13458602e-11 5.29984342e-11 3.77068281e-11 -1.02580558e-30 -1.43218507e-11 1.16582895e-29] energy per atom = -4.938083671653 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0