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 12:22:22 -78.435796 0.758062 BFGS: 1 12:22:22 -78.464715 0.738889 BFGS: 2 12:22:22 -78.559511 0.654625 BFGS: 3 12:22:22 -78.607059 0.575904 BFGS: 4 12:22:22 -78.627353 0.504639 BFGS: 5 12:22:22 -78.641827 0.459891 BFGS: 6 12:22:22 -78.665616 0.401335 BFGS: 7 12:22:22 -78.691666 0.343811 BFGS: 8 12:22:22 -78.718941 0.342261 BFGS: 9 12:22:22 -78.746384 0.367366 BFGS: 10 12:22:22 -78.773019 0.389881 BFGS: 11 12:22:22 -78.797970 0.409387 BFGS: 12 12:22:22 -78.820515 0.425185 BFGS: 13 12:22:22 -78.840121 0.436319 BFGS: 14 12:22:22 -78.856512 0.441234 BFGS: 15 12:22:22 -78.869834 0.437394 BFGS: 16 12:22:22 -78.881107 0.419938 BFGS: 17 12:22:22 -78.892697 0.381774 BFGS: 18 12:22:22 -78.905910 0.329764 BFGS: 19 12:22:22 -78.921218 0.270443 BFGS: 20 12:22:22 -78.937164 0.209013 BFGS: 21 12:22:22 -78.951615 0.186112 BFGS: 22 12:22:22 -78.962623 0.155632 BFGS: 23 12:22:22 -78.969512 0.155385 BFGS: 24 12:22:22 -78.973148 0.163315 BFGS: 25 12:22:22 -78.979802 0.146156 BFGS: 26 12:22:22 -78.985419 0.110003 BFGS: 27 12:22:22 -78.989603 0.088611 BFGS: 28 12:22:22 -78.992313 0.094535 BFGS: 29 12:22:22 -78.994954 0.104493 BFGS: 30 12:22:22 -78.997272 0.090931 BFGS: 31 12:22:22 -78.998931 0.076568 BFGS: 32 12:22:22 -78.999861 0.071496 BFGS: 33 12:22:22 -79.000570 0.062564 BFGS: 34 12:22:22 -79.001499 0.050123 BFGS: 35 12:22:22 -79.002775 0.052619 BFGS: 36 12:22:22 -79.004123 0.048283 BFGS: 37 12:22:22 -79.005019 0.038888 BFGS: 38 12:22:22 -79.005456 0.042092 BFGS: 39 12:22:22 -79.005780 0.048842 BFGS: 40 12:22:22 -79.006202 0.053603 BFGS: 41 12:22:22 -79.006663 0.052420 BFGS: 42 12:22:22 -79.006998 0.044636 BFGS: 43 12:22:22 -79.007174 0.036010 BFGS: 44 12:22:22 -79.007309 0.028982 BFGS: 45 12:22:22 -79.007527 0.024721 BFGS: 46 12:22:22 -79.007860 0.034502 BFGS: 47 12:22:22 -79.008216 0.035867 BFGS: 48 12:22:22 -79.008440 0.028688 BFGS: 49 12:22:22 -79.008550 0.030958 BFGS: 50 12:22:22 -79.008652 0.029103 BFGS: 51 12:22:22 -79.008813 0.022131 BFGS: 52 12:22:22 -79.008997 0.015390 BFGS: 53 12:22:22 -79.009119 0.016349 BFGS: 54 12:22:22 -79.009168 0.014833 BFGS: 55 12:22:22 -79.009203 0.011696 BFGS: 56 12:22:23 -79.009250 0.011297 BFGS: 57 12:22:23 -79.009301 0.008179 BFGS: 58 12:22:23 -79.009327 0.003049 BFGS: 59 12:22:23 -79.009333 0.001752 BFGS: 60 12:22:23 -79.009334 0.001625 BFGS: 61 12:22:23 -79.009334 0.001417 BFGS: 62 12:22:23 -79.009336 0.001120 BFGS: 63 12:22:23 -79.009336 0.000981 BFGS: 64 12:22:23 -79.009337 0.000878 BFGS: 65 12:22:23 -79.009337 0.000837 BFGS: 66 12:22:23 -79.009337 0.000823 BFGS: 67 12:22:23 -79.009337 0.000775 BFGS: 68 12:22:23 -79.009337 0.000669 BFGS: 69 12:22:23 -79.009337 0.000536 BFGS: 70 12:22:23 -79.009337 0.000479 BFGS: 71 12:22:23 -79.009338 0.000484 BFGS: 72 12:22:23 -79.009338 0.000490 BFGS: 73 12:22:23 -79.009338 0.000476 BFGS: 74 12:22:23 -79.009338 0.000758 BFGS: 75 12:22:23 -79.009338 0.000847 BFGS: 76 12:22:23 -79.009338 0.000685 BFGS: 77 12:22:23 -79.009339 0.000498 BFGS: 78 12:22:23 -79.009339 0.000340 BFGS: 79 12:22:23 -79.009339 0.000233 BFGS: 80 12:22:23 -79.009339 0.000116 BFGS: 81 12:22:23 -79.009339 0.000058 BFGS: 82 12:22:23 -79.009339 0.000049 BFGS: 83 12:22:23 -79.009339 0.000041 BFGS: 84 12:22:23 -79.009339 0.000037 BFGS: 85 12:22:23 -79.009339 0.000024 BFGS: 86 12:22:23 -79.009339 0.000007 BFGS: 87 12:22:23 -79.009339 0.000002 BFGS: 88 12:22:23 -79.009339 0.000002 BFGS: 89 12:22:23 -79.009339 0.000002 BFGS: 90 12:22:23 -79.009339 0.000001 BFGS: 91 12:22:23 -79.009339 0.000001 BFGS: 92 12:22:23 -79.009339 0.000001 BFGS: 93 12:22:23 -79.009339 0.000001 BFGS: 94 12:22:23 -79.009339 0.000001 BFGS: 95 12:22:23 -79.009339 0.000001 BFGS: 96 12:22:23 -79.009339 0.000001 BFGS: 97 12:22:23 -79.009339 0.000001 BFGS: 98 12:22:23 -79.009339 0.000001 BFGS: 99 12:22:23 -79.009339 0.000001 BFGS: 100 12:22:23 -79.009339 0.000001 BFGS: 101 12:22:23 -79.009339 0.000001 BFGS: 102 12:22:23 -79.009339 0.000001 BFGS: 103 12:22:23 -79.009339 0.000000 BFGS: 104 12:22:23 -79.009339 0.000000 BFGS: 105 12:22:23 -79.009339 0.000000 BFGS: 106 12:22:23 -79.009339 0.000000 BFGS: 107 12:22:23 -79.009339 0.000000 BFGS: 108 12:22:23 -79.009339 0.000000 BFGS: 109 12:22:23 -79.009339 0.000000 BFGS: 110 12:22:23 -79.009339 0.000000 BFGS: 111 12:22:23 -79.009339 0.000000 BFGS: 112 12:22:23 -79.009339 0.000000 BFGS: 113 12:22:23 -79.009339 0.000000 BFGS: 114 12:22:23 -79.009339 0.000000 BFGS: 115 12:22:23 -79.009339 0.000000 BFGS: 116 12:22:23 -79.009339 0.000000 BFGS: 117 12:22:23 -79.009339 0.000000 BFGS: 118 12:22:23 -79.009339 0.000000 BFGS: 119 12:22:23 -79.009339 0.000000 BFGS: 120 12:22:23 -79.009339 0.000000 BFGS: 121 12:22:23 -79.009339 0.000000 BFGS: 122 12:22:23 -79.009339 0.000000 BFGS: 123 12:22:23 -79.009339 0.000000 BFGS: 124 12:22:23 -79.009339 0.000000 BFGS: 125 12:22:23 -79.009339 0.000000 BFGS: 126 12:22:23 -79.009339 0.000000 BFGS: 127 12:22:23 -79.009339 0.000000 BFGS: 128 12:22:23 -79.009339 0.000000 BFGS: 129 12:22:23 -79.009339 0.000000 BFGS: 130 12:22:23 -79.009339 0.000000 BFGS: 131 12:22:23 -79.009339 0.000000 BFGS: 132 12:22:23 -79.009339 0.000000 BFGS: 133 12:22:23 -79.009339 0.000000 BFGS: 134 12:22:23 -79.009339 0.000000 BFGS: 135 12:22:23 -79.009339 0.000000 BFGS: 136 12:22:23 -79.009339 0.000000 BFGS: 137 12:22:23 -79.009339 0.000000 BFGS: 138 12:22:23 -79.009339 0.000000 BFGS: 139 12:22:23 -79.009339 0.000000 BFGS: 140 12:22:23 -79.009339 0.000000 BFGS: 141 12:22:23 -79.009339 0.000000 BFGS: 142 12:22:23 -79.009339 0.000000 BFGS: 143 12:22:23 -79.009339 0.000000 BFGS: 144 12:22:23 -79.009339 0.000000 BFGS: 145 12:22:23 -79.009339 0.000000 BFGS: 146 12:22:23 -79.009339 0.000000 BFGS: 147 12:22:23 -79.009339 0.000000 BFGS: 148 12:22:23 -79.009339 0.000000 BFGS: 149 12:22:23 -79.009339 0.000000 BFGS: 150 12:22:23 -79.009339 0.000000 Minimization converged after 150 steps. Maximum force component: 9.024590622973972e-09 eV/Angstrom Maximum stress component: 5.299836022999752e-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 = [[8.93509174e-01 0.00000000e+00 5.34989744e-01] [3.93509174e-01 5.00000000e-01 5.34989744e-01] [3.33976117e-01 3.03513167e-35 5.19319746e-01] [8.33976117e-01 5.00000000e-01 5.19319746e-01] [2.82528649e-01 7.49718003e-01 8.40584921e-01] [2.82528649e-01 2.50281997e-01 8.40584921e-01] [7.82528649e-01 2.49718003e-01 8.40584921e-01] [7.82528649e-01 7.50281997e-01 8.40584921e-01] [9.98579779e-01 3.86289486e-35 9.98341586e-01] [4.98579779e-01 5.00000000e-01 9.98341586e-01] [4.97786197e-01 7.72578971e-35 9.64707892e-01] [9.97786197e-01 5.00000000e-01 9.64707892e-01] [6.47930723e-01 7.62881851e-01 3.86017085e-01] [6.47930723e-01 2.37118149e-01 3.86017085e-01] [1.47930723e-01 2.62881851e-01 3.86017085e-01] [1.47930723e-01 7.37118149e-01 3.86017085e-01]] cellpar = Cell([[6.436747223777058, 1.7227196238545645e-19, 0.05619116746503633], [2.781517528128089e-19, 8.725004248660452, -1.0001557932821219e-18], [1.6009261270814574, -2.9187873731803673e-19, 5.025954694286865]]) forces = [[ 2.54569985e-09 2.05567101e-28 -2.03563676e-09] [ 2.54569985e-09 2.05567101e-28 -2.03563676e-09] [-1.67653138e-09 -1.65661343e-28 1.79401490e-09] [-1.67653138e-09 -1.65661343e-28 1.79401490e-09] [ 3.40336499e-09 3.57808198e-09 -3.29835206e-10] [ 3.40336499e-09 -3.57808198e-09 -3.29835206e-10] [ 3.40336499e-09 3.57808198e-09 -3.29835206e-10] [ 3.40336499e-09 -3.57808198e-09 -3.29835206e-10] [-9.02459062e-09 -4.25438367e-28 2.67491201e-09] [-9.02459062e-09 -4.25438367e-28 2.67491201e-09] [ 1.39312286e-09 1.30850847e-28 -1.38883233e-09] [ 1.39312286e-09 1.30850847e-28 -1.38883233e-09] [-2.22153184e-11 -1.69708401e-09 -1.92393598e-10] [-2.22153184e-11 1.69708401e-09 -1.92393598e-10] [-2.22153184e-11 -1.69708401e-09 -1.92393598e-10] [-2.22153184e-11 1.69708401e-09 -1.92393598e-10]] stress = [ 4.13456710e-11 5.29983602e-11 3.77067159e-11 -1.53542387e-31 -1.43218640e-11 1.74502912e-30] energy per atom = -4.938083671653006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0