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 10:48:54 -78.435796 0.758062 BFGS: 1 10:48:54 -78.464715 0.738889 BFGS: 2 10:48:54 -78.559511 0.654625 BFGS: 3 10:48:54 -78.607059 0.575904 BFGS: 4 10:48:54 -78.627353 0.504639 BFGS: 5 10:48:54 -78.641827 0.459891 BFGS: 6 10:48:54 -78.665616 0.401335 BFGS: 7 10:48:54 -78.691666 0.343811 BFGS: 8 10:48:54 -78.718941 0.342261 BFGS: 9 10:48:54 -78.746384 0.367366 BFGS: 10 10:48:54 -78.773019 0.389881 BFGS: 11 10:48:54 -78.797970 0.409387 BFGS: 12 10:48:54 -78.820515 0.425185 BFGS: 13 10:48:54 -78.840121 0.436319 BFGS: 14 10:48:54 -78.856512 0.441234 BFGS: 15 10:48:54 -78.869834 0.437394 BFGS: 16 10:48:54 -78.881107 0.419938 BFGS: 17 10:48:54 -78.892697 0.381774 BFGS: 18 10:48:54 -78.905910 0.329764 BFGS: 19 10:48:54 -78.921218 0.270443 BFGS: 20 10:48:54 -78.937164 0.209013 BFGS: 21 10:48:54 -78.951615 0.186112 BFGS: 22 10:48:54 -78.962623 0.155632 BFGS: 23 10:48:54 -78.969512 0.155385 BFGS: 24 10:48:54 -78.973148 0.163315 BFGS: 25 10:48:54 -78.979802 0.146156 BFGS: 26 10:48:54 -78.985419 0.110003 BFGS: 27 10:48:54 -78.989603 0.088611 BFGS: 28 10:48:54 -78.992313 0.094535 BFGS: 29 10:48:54 -78.994954 0.104493 BFGS: 30 10:48:54 -78.997272 0.090931 BFGS: 31 10:48:54 -78.998931 0.076568 BFGS: 32 10:48:54 -78.999861 0.071496 BFGS: 33 10:48:54 -79.000570 0.062564 BFGS: 34 10:48:54 -79.001499 0.050123 BFGS: 35 10:48:54 -79.002775 0.052619 BFGS: 36 10:48:54 -79.004123 0.048283 BFGS: 37 10:48:54 -79.005019 0.038888 BFGS: 38 10:48:54 -79.005456 0.042092 BFGS: 39 10:48:54 -79.005780 0.048842 BFGS: 40 10:48:54 -79.006202 0.053603 BFGS: 41 10:48:54 -79.006663 0.052420 BFGS: 42 10:48:54 -79.006998 0.044636 BFGS: 43 10:48:54 -79.007174 0.036010 BFGS: 44 10:48:54 -79.007309 0.028982 BFGS: 45 10:48:55 -79.007527 0.024721 BFGS: 46 10:48:55 -79.007860 0.034502 BFGS: 47 10:48:55 -79.008216 0.035867 BFGS: 48 10:48:55 -79.008440 0.028688 BFGS: 49 10:48:55 -79.008550 0.030958 BFGS: 50 10:48:55 -79.008652 0.029103 BFGS: 51 10:48:55 -79.008813 0.022131 BFGS: 52 10:48:55 -79.008997 0.015390 BFGS: 53 10:48:55 -79.009119 0.016349 BFGS: 54 10:48:55 -79.009168 0.014833 BFGS: 55 10:48:55 -79.009203 0.011696 BFGS: 56 10:48:55 -79.009250 0.011297 BFGS: 57 10:48:55 -79.009301 0.008179 BFGS: 58 10:48:55 -79.009327 0.003049 BFGS: 59 10:48:55 -79.009333 0.001752 BFGS: 60 10:48:55 -79.009334 0.001625 BFGS: 61 10:48:55 -79.009334 0.001417 BFGS: 62 10:48:55 -79.009336 0.001120 BFGS: 63 10:48:55 -79.009336 0.000981 BFGS: 64 10:48:55 -79.009337 0.000878 BFGS: 65 10:48:55 -79.009337 0.000837 BFGS: 66 10:48:55 -79.009337 0.000823 BFGS: 67 10:48:55 -79.009337 0.000775 BFGS: 68 10:48:55 -79.009337 0.000669 BFGS: 69 10:48:55 -79.009337 0.000536 BFGS: 70 10:48:55 -79.009337 0.000479 BFGS: 71 10:48:55 -79.009338 0.000484 BFGS: 72 10:48:55 -79.009338 0.000490 BFGS: 73 10:48:55 -79.009338 0.000476 BFGS: 74 10:48:55 -79.009338 0.000758 BFGS: 75 10:48:55 -79.009338 0.000847 BFGS: 76 10:48:55 -79.009338 0.000685 BFGS: 77 10:48:55 -79.009339 0.000498 BFGS: 78 10:48:55 -79.009339 0.000340 BFGS: 79 10:48:55 -79.009339 0.000233 BFGS: 80 10:48:55 -79.009339 0.000116 BFGS: 81 10:48:55 -79.009339 0.000058 BFGS: 82 10:48:55 -79.009339 0.000049 BFGS: 83 10:48:55 -79.009339 0.000041 BFGS: 84 10:48:55 -79.009339 0.000037 BFGS: 85 10:48:55 -79.009339 0.000024 BFGS: 86 10:48:55 -79.009339 0.000007 BFGS: 87 10:48:55 -79.009339 0.000002 BFGS: 88 10:48:55 -79.009339 0.000002 BFGS: 89 10:48:55 -79.009339 0.000002 BFGS: 90 10:48:55 -79.009339 0.000001 BFGS: 91 10:48:55 -79.009339 0.000001 BFGS: 92 10:48:55 -79.009339 0.000001 BFGS: 93 10:48:55 -79.009339 0.000001 BFGS: 94 10:48:55 -79.009339 0.000001 BFGS: 95 10:48:55 -79.009339 0.000001 BFGS: 96 10:48:55 -79.009339 0.000001 BFGS: 97 10:48:55 -79.009339 0.000001 BFGS: 98 10:48:55 -79.009339 0.000001 BFGS: 99 10:48:55 -79.009339 0.000001 BFGS: 100 10:48:55 -79.009339 0.000001 BFGS: 101 10:48:55 -79.009339 0.000001 BFGS: 102 10:48:55 -79.009339 0.000001 BFGS: 103 10:48:55 -79.009339 0.000000 BFGS: 104 10:48:55 -79.009339 0.000000 BFGS: 105 10:48:55 -79.009339 0.000000 BFGS: 106 10:48:55 -79.009339 0.000000 BFGS: 107 10:48:55 -79.009339 0.000000 BFGS: 108 10:48:55 -79.009339 0.000000 BFGS: 109 10:48:55 -79.009339 0.000000 BFGS: 110 10:48:55 -79.009339 0.000000 BFGS: 111 10:48:55 -79.009339 0.000000 BFGS: 112 10:48:55 -79.009339 0.000000 BFGS: 113 10:48:55 -79.009339 0.000000 BFGS: 114 10:48:55 -79.009339 0.000000 BFGS: 115 10:48:55 -79.009339 0.000000 BFGS: 116 10:48:55 -79.009339 0.000000 BFGS: 117 10:48:55 -79.009339 0.000000 BFGS: 118 10:48:55 -79.009339 0.000000 BFGS: 119 10:48:55 -79.009339 0.000000 BFGS: 120 10:48:55 -79.009339 0.000000 BFGS: 121 10:48:55 -79.009339 0.000000 BFGS: 122 10:48:55 -79.009339 0.000000 BFGS: 123 10:48:55 -79.009339 0.000000 BFGS: 124 10:48:55 -79.009339 0.000000 BFGS: 125 10:48:55 -79.009339 0.000000 BFGS: 126 10:48:55 -79.009339 0.000000 BFGS: 127 10:48:55 -79.009339 0.000000 BFGS: 128 10:48:56 -79.009339 0.000000 BFGS: 129 10:48:56 -79.009339 0.000000 BFGS: 130 10:48:56 -79.009339 0.000000 BFGS: 131 10:48:56 -79.009339 0.000000 BFGS: 132 10:48:56 -79.009339 0.000000 BFGS: 133 10:48:56 -79.009339 0.000000 BFGS: 134 10:48:56 -79.009339 0.000000 BFGS: 135 10:48:56 -79.009339 0.000000 BFGS: 136 10:48:56 -79.009339 0.000000 BFGS: 137 10:48:56 -79.009339 0.000000 BFGS: 138 10:48:56 -79.009339 0.000000 BFGS: 139 10:48:56 -79.009339 0.000000 BFGS: 140 10:48:56 -79.009339 0.000000 BFGS: 141 10:48:56 -79.009339 0.000000 BFGS: 142 10:48:56 -79.009339 0.000000 BFGS: 143 10:48:56 -79.009339 0.000000 BFGS: 144 10:48:56 -79.009339 0.000000 BFGS: 145 10:48:56 -79.009339 0.000000 BFGS: 146 10:48:56 -79.009339 0.000000 BFGS: 147 10:48:56 -79.009339 0.000000 BFGS: 148 10:48:56 -79.009339 0.000000 BFGS: 149 10:48:56 -79.009339 0.000000 BFGS: 150 10:48:56 -79.009339 0.000000 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