element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 15:55:50 -57.499801 1.283606 BFGS: 1 15:55:50 -57.565850 1.260272 BFGS: 2 15:55:50 -57.730207 1.200521 BFGS: 3 15:55:51 -57.878466 1.159133 BFGS: 4 15:55:51 -58.013889 1.113500 BFGS: 5 15:55:51 -58.137932 1.064177 BFGS: 6 15:55:51 -58.251575 1.011643 BFGS: 7 15:55:51 -58.355536 0.956320 BFGS: 8 15:55:52 -58.450388 0.898566 BFGS: 9 15:55:52 -58.536595 0.838357 BFGS: 10 15:55:52 -58.614534 0.775866 BFGS: 11 15:55:52 -58.684553 0.711377 BFGS: 12 15:55:52 -58.746983 0.645145 BFGS: 13 15:55:53 -58.802154 0.577394 BFGS: 14 15:55:53 -58.850391 0.508327 BFGS: 15 15:55:53 -58.892034 0.438125 BFGS: 16 15:55:53 -58.927439 0.366959 BFGS: 17 15:55:54 -58.957012 0.307458 BFGS: 18 15:55:54 -58.981245 0.304355 BFGS: 19 15:55:54 -59.000803 0.296328 BFGS: 20 15:55:55 -59.016708 0.281707 BFGS: 21 15:55:55 -59.030727 0.256976 BFGS: 22 15:55:56 -59.046237 0.222739 BFGS: 23 15:55:56 -59.065394 0.227965 BFGS: 24 15:55:56 -59.086681 0.180468 BFGS: 25 15:55:57 -59.096833 0.132088 BFGS: 26 15:55:57 -59.100633 0.100454 BFGS: 27 15:55:57 -59.103469 0.093399 BFGS: 28 15:55:57 -59.109183 0.079644 BFGS: 29 15:55:57 -59.121248 0.109058 BFGS: 30 15:55:58 -59.140209 0.161531 BFGS: 31 15:55:58 -59.157864 0.188203 BFGS: 32 15:55:58 -59.168966 0.176903 BFGS: 33 15:55:58 -59.177410 0.141895 BFGS: 34 15:55:58 -59.183168 0.098040 BFGS: 35 15:55:58 -59.188174 0.092115 BFGS: 36 15:55:59 -59.191995 0.065472 BFGS: 37 15:55:59 -59.193299 0.059167 BFGS: 38 15:55:59 -59.193917 0.068471 BFGS: 39 15:55:59 -59.194697 0.073917 BFGS: 40 15:55:59 -59.196106 0.074639 BFGS: 41 15:55:59 -59.197903 0.065409 BFGS: 42 15:55:59 -59.199403 0.050898 BFGS: 43 15:55:59 -59.200203 0.046365 BFGS: 44 15:55:59 -59.200765 0.039061 BFGS: 45 15:55:59 -59.201668 0.046289 BFGS: 46 15:55:59 -59.202761 0.048629 BFGS: 47 15:55:59 -59.203575 0.043758 BFGS: 48 15:55:59 -59.203965 0.038651 BFGS: 49 15:55:59 -59.204257 0.036105 BFGS: 50 15:55:59 -59.204712 0.038008 BFGS: 51 15:55:59 -59.205364 0.039267 BFGS: 52 15:55:59 -59.206038 0.035804 BFGS: 53 15:55:59 -59.206559 0.044212 BFGS: 54 15:55:59 -59.207122 0.052234 BFGS: 55 15:55:59 -59.208316 0.063832 BFGS: 56 15:55:59 -59.210481 0.076281 BFGS: 57 15:55:59 -59.212951 0.085584 BFGS: 58 15:55:59 -59.215554 0.093730 BFGS: 59 15:55:59 -59.219467 0.096538 BFGS: 60 15:55:59 -59.224383 0.099507 BFGS: 61 15:55:59 -59.230074 0.100988 BFGS: 62 15:55:59 -59.236517 0.103062 BFGS: 63 15:56:00 -59.243666 0.105228 BFGS: 64 15:56:00 -59.251575 0.108260 BFGS: 65 15:56:00 -59.260276 0.112033 BFGS: 66 15:56:00 -59.269846 0.116832 BFGS: 67 15:56:00 -59.280353 0.122619 BFGS: 68 15:56:00 -59.291876 0.129452 BFGS: 69 15:56:00 -59.304484 0.137260 BFGS: 70 15:56:00 -59.318241 0.145978 BFGS: 71 15:56:00 -59.333189 0.155483 BFGS: 72 15:56:00 -59.349351 0.165644 BFGS: 73 15:56:00 -59.366727 0.176306 BFGS: 74 15:56:00 -59.385291 0.187314 BFGS: 75 15:56:00 -59.404999 0.198507 BFGS: 76 15:56:00 -59.425788 0.209730 BFGS: 77 15:56:00 -59.447590 0.220838 BFGS: 78 15:56:01 -59.470336 0.231697 BFGS: 79 15:56:01 -59.493967 0.242192 BFGS: 80 15:56:01 -59.518436 0.252225 BFGS: 81 15:56:01 -59.543714 0.261721 BFGS: 82 15:56:01 -59.569794 0.270620 BFGS: 83 15:56:01 -59.596692 0.278874 BFGS: 84 15:56:01 -59.624445 0.286448 BFGS: 85 15:56:01 -59.653118 0.293307 BFGS: 86 15:56:02 -59.682803 0.299423 BFGS: 87 15:56:02 -59.713626 0.304762 BFGS: 88 15:56:02 -59.745748 0.309290 BFGS: 89 15:56:02 -59.779366 0.312960 BFGS: 90 15:56:02 -59.814710 0.315716 BFGS: 91 15:56:02 -59.852031 0.317488 BFGS: 92 15:56:02 -59.891590 0.318205 BFGS: 93 15:56:02 -59.933661 0.317810 BFGS: 94 15:56:02 -59.978545 0.316268 BFGS: 95 15:56:02 -60.026582 0.313558 BFGS: 96 15:56:02 -60.078164 0.309621 BFGS: 97 15:56:02 -60.133694 0.304281 BFGS: 98 15:56:02 -60.193488 0.297147 BFGS: 99 15:56:02 -60.257547 0.287569 BFGS: 100 15:56:02 -60.325222 0.274702 BFGS: 101 15:56:02 -60.394888 0.277283 BFGS: 102 15:56:02 -60.463775 0.280019 BFGS: 103 15:56:02 -60.528850 0.277534 BFGS: 104 15:56:02 -60.589157 0.269088 BFGS: 105 15:56:02 -60.642411 0.255409 BFGS: 106 15:56:02 -60.691337 0.235589 BFGS: 107 15:56:02 -60.728816 0.214735 BFGS: 108 15:56:03 -60.763553 0.185150 BFGS: 109 15:56:03 -60.788648 0.156229 BFGS: 110 15:56:03 -60.807535 0.120218 BFGS: 111 15:56:03 -60.818982 0.156471 BFGS: 112 15:56:03 -60.824070 0.176263 BFGS: 113 15:56:03 -60.827579 0.177754 BFGS: 114 15:56:03 -60.833327 0.131460 BFGS: 115 15:56:03 -60.836473 0.110750 BFGS: 116 15:56:03 -60.838530 0.114224 BFGS: 117 15:56:03 -60.840219 0.107364 BFGS: 118 15:56:03 -60.842071 0.095751 BFGS: 119 15:56:03 -60.844548 0.079817 BFGS: 120 15:56:03 -60.847419 0.081086 BFGS: 121 15:56:03 -60.850270 0.080676 BFGS: 122 15:56:03 -60.852279 0.069155 BFGS: 123 15:56:03 -60.853477 0.067702 BFGS: 124 15:56:03 -60.854530 0.073775 BFGS: 125 15:56:03 -60.855698 0.075687 BFGS: 126 15:56:03 -60.857069 0.070888 BFGS: 127 15:56:03 -60.858962 0.057911 BFGS: 128 15:56:03 -60.861702 0.044662 BFGS: 129 15:56:03 -60.864549 0.037105 BFGS: 130 15:56:03 -60.867288 0.021851 BFGS: 131 15:56:03 -60.868456 0.008785 BFGS: 132 15:56:04 -60.868585 0.003466 BFGS: 133 15:56:04 -60.868599 0.000439 BFGS: 134 15:56:04 -60.868599 0.000115 BFGS: 135 15:56:04 -60.868599 0.000018 BFGS: 136 15:56:04 -60.868599 0.000005 BFGS: 137 15:56:04 -60.868599 0.000001 BFGS: 138 15:56:04 -60.868599 0.000000 BFGS: 139 15:56:04 -60.868599 0.000000 BFGS: 140 15:56:04 -60.868599 0.000000 Minimization converged after 140 steps. Maximum force component: 2.611177613991324e-09 eV/Angstrom Maximum stress component: 9.959848598005712e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.00000000e+00 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [9.22595333e-13 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 1.00000000e+00 1.00000000e+00] [7.50000000e-01 7.15567812e-12 5.00000000e-01] [2.50000000e-01 5.00000000e-01 3.14410720e-11] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 7.15567792e-12 3.14410720e-11] [2.50000000e-01 1.00000000e+00 5.00000000e-01] [7.50000000e-01 5.00000000e-01 1.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [1.65560134e-10 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[5.558663123589072, -8.313425298317329e-36, 0.0], [-2.350422284752394e-36, 7.911426949705149, 0.0], [0.0, 0.0, 5.573756429005247]]) forces = [[ 1.95715246e-10 -2.92707805e-46 -1.20222286e-09] [-1.95715246e-10 -9.75158660e-32 -1.20222286e-09] [-1.95715246e-10 -3.41305531e-31 1.20222286e-09] [ 1.95715246e-10 -2.92707805e-46 1.20222286e-09] [-1.51721021e-09 3.25432523e-10 4.23121181e-10] [ 1.51721021e-09 -3.25432523e-10 4.23121181e-10] [ 1.51721021e-09 3.25432523e-10 -4.23121181e-10] [-1.51721021e-09 -3.25432523e-10 -4.23121181e-10] [ 1.51721021e-09 -3.25432523e-10 -4.23121181e-10] [-1.51721021e-09 3.25432523e-10 -4.23121181e-10] [-1.51721021e-09 -3.25432523e-10 4.23121181e-10] [ 1.51721021e-09 3.25432523e-10 4.23121181e-10] [ 1.79136361e-09 -3.90063464e-31 -2.61117761e-09] [-1.79136361e-09 -1.21894833e-31 -2.61117761e-09] [-1.79136361e-09 5.36337263e-31 2.61117761e-09] [ 1.79136361e-09 5.85095196e-31 2.61117761e-09]] stress = [ 5.25059981e-11 2.68167055e-11 9.95984860e-11 0.00000000e+00 0.00000000e+00 -5.39467970e-49] energy per atom = -3.804287426537619 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_oP16_62_cd_c, while relaxed is A3B_oC8_65_af_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.