element(s): ['Br'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3254', '0.51287626', '1.0459077', '0.85813495', '0.88144589'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br'] representative atom coordinates = [[0. 0.85813495 0.88144589]] spacegroup = 64 cell = [[8.3254, 0, 0], [0, 4.2699, 0], [0, 0, 8.7076]] ========================================= Step Time Energy fmax BFGS: 0 16:40:58 63.223550 35.5750 BFGS: 1 16:40:58 56.985089 33.0147 BFGS: 2 16:40:58 53.259939 31.3291 BFGS: 3 16:40:58 50.017286 29.8000 BFGS: 4 16:40:58 46.925591 28.3214 BFGS: 5 16:40:58 43.865858 26.8319 BFGS: 6 16:40:58 40.971303 25.4177 BFGS: 7 16:40:58 38.339017 24.1171 BFGS: 8 16:40:58 35.927296 22.9194 BFGS: 9 16:40:58 33.710829 21.8140 BFGS: 10 16:40:58 31.669046 20.7926 BFGS: 11 16:40:59 29.784606 19.8478 BFGS: 12 16:40:59 28.042486 18.9733 BFGS: 13 16:40:59 26.429351 18.1632 BFGS: 14 16:40:59 24.933113 17.4122 BFGS: 15 16:40:59 23.542638 16.7150 BFGS: 16 16:40:59 22.247591 16.0668 BFGS: 17 16:40:59 21.038113 15.4637 BFGS: 18 16:40:59 19.905905 14.8998 BFGS: 19 16:40:59 18.842609 14.3720 BFGS: 20 16:40:59 17.840932 13.8765 BFGS: 21 16:40:59 16.894363 13.4099 BFGS: 22 16:40:59 15.997144 12.9691 BFGS: 23 16:40:59 15.144236 12.5516 BFGS: 24 16:41:00 14.330775 12.1588 BFGS: 25 16:41:00 13.554452 11.7806 BFGS: 26 16:41:00 12.810723 11.4194 BFGS: 27 16:41:00 12.096857 11.0736 BFGS: 28 16:41:00 11.410483 10.7420 BFGS: 29 16:41:00 10.749543 10.4234 BFGS: 30 16:41:00 10.112246 10.1167 BFGS: 31 16:41:00 9.497033 9.8259 BFGS: 32 16:41:00 8.902541 9.5950 BFGS: 33 16:41:00 8.327574 9.3667 BFGS: 34 16:41:00 7.771075 9.1414 BFGS: 35 16:41:00 7.232107 8.9190 BFGS: 36 16:41:00 6.709835 8.6999 BFGS: 37 16:41:00 6.203507 8.4841 BFGS: 38 16:41:00 5.712439 8.2718 BFGS: 39 16:41:01 5.235664 8.0733 BFGS: 40 16:41:01 4.773068 7.8679 BFGS: 41 16:41:01 4.323887 7.6725 BFGS: 42 16:41:01 3.887597 7.4737 BFGS: 43 16:41:01 3.463994 7.2792 BFGS: 44 16:41:01 3.052631 7.0892 BFGS: 45 16:41:01 2.653088 6.9037 BFGS: 46 16:41:01 2.264970 6.7227 BFGS: 47 16:41:01 1.887898 6.5464 BFGS: 48 16:41:01 1.521515 6.3746 BFGS: 49 16:41:01 1.165475 6.2075 BFGS: 50 16:41:01 0.819447 6.0451 BFGS: 51 16:41:01 0.483112 5.8872 BFGS: 52 16:41:01 0.156162 5.7339 BFGS: 53 16:41:01 -0.161702 5.5850 BFGS: 54 16:41:02 -0.470767 5.4406 BFGS: 55 16:41:02 -0.771313 5.3004 BFGS: 56 16:41:02 -1.063609 5.1644 BFGS: 57 16:41:02 -1.347915 5.0325 BFGS: 58 16:41:02 -1.624481 4.9045 BFGS: 59 16:41:02 -1.893549 4.7803 BFGS: 60 16:41:02 -2.155350 4.6596 BFGS: 61 16:41:02 -2.410105 4.5424 BFGS: 62 16:41:02 -2.658027 4.4284 BFGS: 63 16:41:02 -2.899318 4.3174 BFGS: 64 16:41:02 -3.134170 4.2092 BFGS: 65 16:41:02 -3.362764 4.1038 BFGS: 66 16:41:02 -3.585273 4.0008 BFGS: 67 16:41:02 -3.801858 3.9001 BFGS: 68 16:41:02 -4.012673 3.8016 BFGS: 69 16:41:03 -4.217860 3.7050 BFGS: 70 16:41:03 -4.417553 3.6102 BFGS: 71 16:41:03 -4.611878 3.5170 BFGS: 72 16:41:03 -4.800952 3.4254 BFGS: 73 16:41:03 -4.984884 3.3352 BFGS: 74 16:41:03 -5.163776 3.2463 BFGS: 75 16:41:03 -5.337724 3.1585 BFGS: 76 16:41:03 -5.506817 3.0719 BFGS: 77 16:41:03 -5.671138 2.9863 BFGS: 78 16:41:03 -5.830768 2.9017 BFGS: 79 16:41:03 -5.985781 2.8191 BFGS: 80 16:41:03 -6.136416 2.7393 BFGS: 81 16:41:03 -6.282628 2.6572 BFGS: 82 16:41:03 -6.424409 2.5759 BFGS: 83 16:41:03 -6.561823 2.4955 BFGS: 84 16:41:04 -6.694932 2.4158 BFGS: 85 16:41:04 -6.823800 2.3370 BFGS: 86 16:41:04 -6.948484 2.2590 BFGS: 87 16:41:04 -7.069045 2.1819 BFGS: 88 16:41:04 -7.185541 2.1057 BFGS: 89 16:41:04 -7.298030 2.0303 BFGS: 90 16:41:04 -7.406568 1.9559 BFGS: 91 16:41:04 -7.511215 1.8824 BFGS: 92 16:41:04 -7.612028 1.8098 BFGS: 93 16:41:04 -7.709066 1.7383 BFGS: 94 16:41:04 -7.802386 1.6677 BFGS: 95 16:41:04 -7.892049 1.5982 BFGS: 96 16:41:04 -7.978113 1.5297 BFGS: 97 16:41:04 -8.060639 1.4623 BFGS: 98 16:41:04 -8.139687 1.3959 BFGS: 99 16:41:05 -8.215583 1.3398 BFGS: 100 16:41:05 -8.288204 1.2740 BFGS: 101 16:41:05 -8.357468 1.2294 BFGS: 102 16:41:05 -8.423445 1.1918 BFGS: 103 16:41:05 -8.486204 1.1552 BFGS: 104 16:41:05 -8.545813 1.1196 BFGS: 105 16:41:05 -8.602341 1.0851 BFGS: 106 16:41:05 -8.655855 1.0515 BFGS: 107 16:41:05 -8.706420 1.0188 BFGS: 108 16:41:05 -8.754103 0.9869 BFGS: 109 16:41:05 -8.798968 0.9559 BFGS: 110 16:41:05 -8.841079 0.9257 BFGS: 111 16:41:05 -8.880501 0.8963 BFGS: 112 16:41:05 -8.917297 0.8676 BFGS: 113 16:41:05 -8.951529 0.8396 BFGS: 114 16:41:06 -8.983260 0.8122 BFGS: 115 16:41:06 -9.012552 0.7854 BFGS: 116 16:41:06 -9.039468 0.7591 BFGS: 117 16:41:06 -9.064071 0.7334 BFGS: 118 16:41:06 -9.086423 0.7082 BFGS: 119 16:41:06 -9.106588 0.6833 BFGS: 120 16:41:06 -9.124634 0.6588 BFGS: 121 16:41:06 -9.140627 0.6346 BFGS: 122 16:41:06 -9.154641 0.6105 BFGS: 123 16:41:06 -9.166755 0.5866 BFGS: 124 16:41:06 -9.177059 0.5626 BFGS: 125 16:41:06 -9.185661 0.5384 BFGS: 126 16:41:06 -9.192704 0.5138 BFGS: 127 16:41:06 -9.198397 0.4882 BFGS: 128 16:41:06 -9.203095 0.4609 BFGS: 129 16:41:07 -9.207514 0.4302 BFGS: 130 16:41:07 -9.213287 0.3917 BFGS: 131 16:41:07 -9.223417 0.3394 BFGS: 132 16:41:07 -9.244094 0.2570 BFGS: 133 16:41:07 -9.267728 0.2273 BFGS: 134 16:41:07 -9.279790 0.2550 BFGS: 135 16:41:07 -9.289305 0.2857 BFGS: 136 16:41:07 -9.297378 0.3087 BFGS: 137 16:41:07 -9.304361 0.3271 BFGS: 138 16:41:07 -9.310459 0.3419 BFGS: 139 16:41:07 -9.315863 0.3536 BFGS: 140 16:41:07 -9.320796 0.3618 BFGS: 141 16:41:07 -9.325543 0.3660 BFGS: 142 16:41:07 -9.330451 0.3652 BFGS: 143 16:41:07 -9.335921 0.3581 BFGS: 144 16:41:07 -9.342387 0.3427 BFGS: 145 16:41:08 -9.350315 0.3166 BFGS: 146 16:41:08 -9.360258 0.2752 BFGS: 147 16:41:08 -9.372998 0.2183 BFGS: 148 16:41:08 -9.385555 0.2131 BFGS: 149 16:41:08 -9.396826 0.2031 BFGS: 150 16:41:08 -9.406022 0.1873 BFGS: 151 16:41:08 -9.412432 0.1633 BFGS: 152 16:41:08 -9.415309 0.1440 BFGS: 153 16:41:08 -9.418152 0.1256 BFGS: 154 16:41:08 -9.420937 0.0982 BFGS: 155 16:41:08 -9.425129 0.0660 BFGS: 156 16:41:08 -9.429864 0.0412 BFGS: 157 16:41:08 -9.432448 0.0251 BFGS: 158 16:41:09 -9.433916 0.0192 BFGS: 159 16:41:09 -9.434234 0.0148 BFGS: 160 16:41:09 -9.434260 0.0133 BFGS: 161 16:41:09 -9.434306 0.0101 BFGS: 162 16:41:09 -9.434348 0.0089 BFGS: 163 16:41:09 -9.434386 0.0049 BFGS: 164 16:41:09 -9.434396 0.0012 BFGS: 165 16:41:09 -9.434397 0.0002 BFGS: 166 16:41:09 -9.434397 0.0000 BFGS: 167 16:41:09 -9.434397 0.0000 BFGS: 168 16:41:09 -9.434397 0.0000 BFGS: 169 16:41:09 -9.434397 0.0000 BFGS: 170 16:41:09 -9.434397 0.0000 Minimization converged after 170 steps. Maximum force component: 6.302647237443893e-09 eV/Angstrom Maximum stress component: 8.107969193467003e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'] basis = [[2.86820622e-35 7.50000000e-01 8.75000000e-01] [5.36103412e-36 7.50000000e-01 3.75000000e-01] [0.00000000e+00 2.50000000e-01 6.25000000e-01] [1.33727205e-35 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[7.331010004406194, 1.0446538962343115e-34, 0.0], [1.3918899554256278e-35, 7.331010001220063, 0.0], [0.0, 0.0, 10.367613771252856]]) forces = [[ 8.90199090e-46 4.68863103e-10 6.30264724e-09] [-8.90199090e-46 -4.68863103e-10 6.30264724e-09] [ 8.90199090e-46 4.68863103e-10 -6.30264724e-09] [-8.90199090e-46 -4.68863103e-10 -6.30264724e-09] [ 8.90199090e-46 4.68863103e-10 6.30264724e-09] [-8.90199090e-46 -4.68863103e-10 6.30264724e-09] [ 8.90199090e-46 4.68863103e-10 -6.30264724e-09] [-8.90199090e-46 -4.68863103e-10 -6.30264724e-09]] stress = [ 4.76614443e-12 -8.10796919e-11 -4.14966869e-11 0.00000000e+00 0.00000000e+00 -1.62989762e-46] energy per atom = -1.1792996550482293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.