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_001 ==== 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 13:04:22 63.223550 35.575015 BFGS: 1 13:04:22 56.985089 33.014680 BFGS: 2 13:04:22 53.259939 31.329102 BFGS: 3 13:04:22 50.017286 29.799972 BFGS: 4 13:04:22 46.925591 28.321424 BFGS: 5 13:04:22 43.865858 26.831887 BFGS: 6 13:04:22 40.971303 25.417651 BFGS: 7 13:04:22 38.339017 24.117111 BFGS: 8 13:04:22 35.927296 22.919357 BFGS: 9 13:04:22 33.710829 21.814021 BFGS: 10 13:04:22 31.669046 20.792602 BFGS: 11 13:04:23 29.784606 19.847840 BFGS: 12 13:04:23 28.042486 18.973325 BFGS: 13 13:04:23 26.429351 18.163237 BFGS: 14 13:04:23 24.933113 17.412162 BFGS: 15 13:04:23 23.542638 16.714979 BFGS: 16 13:04:23 22.247591 16.066816 BFGS: 17 13:04:23 21.038113 15.463650 BFGS: 18 13:04:23 19.905905 14.899828 BFGS: 19 13:04:23 18.842609 14.372011 BFGS: 20 13:04:23 17.840932 13.876480 BFGS: 21 13:04:23 16.894363 13.409864 BFGS: 22 13:04:23 15.997144 12.969141 BFGS: 23 13:04:24 15.144236 12.551635 BFGS: 24 13:04:24 14.330775 12.158765 BFGS: 25 13:04:24 13.554452 11.780557 BFGS: 26 13:04:24 12.810723 11.419361 BFGS: 27 13:04:24 12.096857 11.073639 BFGS: 28 13:04:24 11.410483 10.742049 BFGS: 29 13:04:24 10.749543 10.423423 BFGS: 30 13:04:24 10.112246 10.116745 BFGS: 31 13:04:24 9.497033 9.825923 BFGS: 32 13:04:25 8.902541 9.594978 BFGS: 33 13:04:25 8.327574 9.366734 BFGS: 34 13:04:25 7.771075 9.141362 BFGS: 35 13:04:25 7.232107 8.919030 BFGS: 36 13:04:25 6.709835 8.699901 BFGS: 37 13:04:25 6.203507 8.484095 BFGS: 38 13:04:25 5.712439 8.271811 BFGS: 39 13:04:25 5.235664 8.073301 BFGS: 40 13:04:25 4.773068 7.867899 BFGS: 41 13:04:25 4.323887 7.672457 BFGS: 42 13:04:25 3.887597 7.473664 BFGS: 43 13:04:25 3.463994 7.279220 BFGS: 44 13:04:25 3.052631 7.089206 BFGS: 45 13:04:26 2.653088 6.903694 BFGS: 46 13:04:26 2.264970 6.722739 BFGS: 47 13:04:26 1.887898 6.546382 BFGS: 48 13:04:26 1.521515 6.374649 BFGS: 49 13:04:26 1.165475 6.207548 BFGS: 50 13:04:26 0.819447 6.045069 BFGS: 51 13:04:26 0.483112 5.887185 BFGS: 52 13:04:26 0.156162 5.733850 BFGS: 53 13:04:26 -0.161702 5.584999 BFGS: 54 13:04:26 -0.470767 5.440550 BFGS: 55 13:04:26 -0.771313 5.300404 BFGS: 56 13:04:26 -1.063609 5.164443 BFGS: 57 13:04:26 -1.347915 5.032537 BFGS: 58 13:04:27 -1.624481 4.904540 BFGS: 59 13:04:27 -1.893549 4.780295 BFGS: 60 13:04:27 -2.155350 4.659635 BFGS: 61 13:04:27 -2.410105 4.542383 BFGS: 62 13:04:27 -2.658027 4.428357 BFGS: 63 13:04:27 -2.899318 4.317373 BFGS: 64 13:04:27 -3.134170 4.209242 BFGS: 65 13:04:27 -3.362764 4.103776 BFGS: 66 13:04:27 -3.585273 4.000793 BFGS: 67 13:04:27 -3.801858 3.900110 BFGS: 68 13:04:27 -4.012673 3.801554 BFGS: 69 13:04:27 -4.217860 3.704959 BFGS: 70 13:04:27 -4.417553 3.610167 BFGS: 71 13:04:27 -4.611878 3.517032 BFGS: 72 13:04:28 -4.800952 3.425419 BFGS: 73 13:04:28 -4.984884 3.335205 BFGS: 74 13:04:28 -5.163776 3.246277 BFGS: 75 13:04:28 -5.337724 3.158540 BFGS: 76 13:04:28 -5.506817 3.071907 BFGS: 77 13:04:28 -5.671138 2.986306 BFGS: 78 13:04:28 -5.830768 2.901671 BFGS: 79 13:04:28 -5.985781 2.819150 BFGS: 80 13:04:28 -6.136416 2.739292 BFGS: 81 13:04:28 -6.282628 2.657238 BFGS: 82 13:04:28 -6.424409 2.575940 BFGS: 83 13:04:28 -6.561823 2.495469 BFGS: 84 13:04:28 -6.694932 2.415826 BFGS: 85 13:04:28 -6.823800 2.337014 BFGS: 86 13:04:28 -6.948484 2.259042 BFGS: 87 13:04:29 -7.069045 2.181926 BFGS: 88 13:04:29 -7.185541 2.105682 BFGS: 89 13:04:29 -7.298030 2.030330 BFGS: 90 13:04:29 -7.406568 1.955891 BFGS: 91 13:04:29 -7.511215 1.882388 BFGS: 92 13:04:29 -7.612028 1.809844 BFGS: 93 13:04:29 -7.709066 1.738281 BFGS: 94 13:04:29 -7.802386 1.667720 BFGS: 95 13:04:29 -7.892049 1.598184 BFGS: 96 13:04:29 -7.978113 1.529689 BFGS: 97 13:04:29 -8.060639 1.462255 BFGS: 98 13:04:29 -8.139687 1.395896 BFGS: 99 13:04:29 -8.215583 1.339791 BFGS: 100 13:04:29 -8.288204 1.274010 BFGS: 101 13:04:30 -8.357468 1.229386 BFGS: 102 13:04:30 -8.423445 1.191758 BFGS: 103 13:04:30 -8.486204 1.155189 BFGS: 104 13:04:30 -8.545813 1.119643 BFGS: 105 13:04:30 -8.602341 1.085080 BFGS: 106 13:04:30 -8.655855 1.051465 BFGS: 107 13:04:30 -8.706420 1.018760 BFGS: 108 13:04:30 -8.754103 0.986929 BFGS: 109 13:04:30 -8.798968 0.955933 BFGS: 110 13:04:30 -8.841079 0.925735 BFGS: 111 13:04:30 -8.880501 0.896298 BFGS: 112 13:04:30 -8.917297 0.867583 BFGS: 113 13:04:30 -8.951529 0.839551 BFGS: 114 13:04:30 -8.983260 0.812162 BFGS: 115 13:04:31 -9.012552 0.785373 BFGS: 116 13:04:31 -9.039468 0.759142 BFGS: 117 13:04:31 -9.064071 0.733421 BFGS: 118 13:04:31 -9.086423 0.708161 BFGS: 119 13:04:31 -9.106588 0.683308 BFGS: 120 13:04:31 -9.124634 0.658802 BFGS: 121 13:04:31 -9.140627 0.634572 BFGS: 122 13:04:31 -9.154641 0.610538 BFGS: 123 13:04:31 -9.166755 0.586598 BFGS: 124 13:04:31 -9.177059 0.562622 BFGS: 125 13:04:31 -9.185661 0.538433 BFGS: 126 13:04:31 -9.192704 0.513770 BFGS: 127 13:04:31 -9.198397 0.488203 BFGS: 128 13:04:31 -9.203095 0.460939 BFGS: 129 13:04:32 -9.207514 0.430249 BFGS: 130 13:04:32 -9.213287 0.391724 BFGS: 131 13:04:32 -9.223417 0.339420 BFGS: 132 13:04:32 -9.244094 0.256963 BFGS: 133 13:04:32 -9.267728 0.227328 BFGS: 134 13:04:32 -9.279790 0.255013 BFGS: 135 13:04:32 -9.289305 0.285682 BFGS: 136 13:04:32 -9.297378 0.308699 BFGS: 137 13:04:32 -9.304361 0.327056 BFGS: 138 13:04:32 -9.310459 0.341909 BFGS: 139 13:04:32 -9.315863 0.353559 BFGS: 140 13:04:32 -9.320796 0.361794 BFGS: 141 13:04:32 -9.325543 0.366003 BFGS: 142 13:04:33 -9.330451 0.365208 BFGS: 143 13:04:33 -9.335921 0.358055 BFGS: 144 13:04:33 -9.342387 0.342716 BFGS: 145 13:04:33 -9.350315 0.316559 BFGS: 146 13:04:33 -9.360258 0.275158 BFGS: 147 13:04:33 -9.372998 0.218332 BFGS: 148 13:04:33 -9.385555 0.213076 BFGS: 149 13:04:33 -9.396826 0.203142 BFGS: 150 13:04:33 -9.406022 0.187330 BFGS: 151 13:04:33 -9.412432 0.163307 BFGS: 152 13:04:33 -9.415309 0.144023 BFGS: 153 13:04:33 -9.418152 0.125564 BFGS: 154 13:04:33 -9.420937 0.098213 BFGS: 155 13:04:34 -9.425129 0.066031 BFGS: 156 13:04:34 -9.429864 0.041184 BFGS: 157 13:04:34 -9.432448 0.025053 BFGS: 158 13:04:34 -9.433916 0.019190 BFGS: 159 13:04:34 -9.434234 0.014794 BFGS: 160 13:04:34 -9.434260 0.013338 BFGS: 161 13:04:34 -9.434306 0.010121 BFGS: 162 13:04:34 -9.434348 0.008926 BFGS: 163 13:04:34 -9.434386 0.004926 BFGS: 164 13:04:34 -9.434396 0.001214 BFGS: 165 13:04:34 -9.434397 0.000169 BFGS: 166 13:04:34 -9.434397 0.000020 BFGS: 167 13:04:34 -9.434397 0.000004 BFGS: 168 13:04:34 -9.434397 0.000001 BFGS: 169 13:04:35 -9.434397 0.000000 BFGS: 170 13:04:35 -9.434397 0.000000 Minimization converged after 170 steps. Maximum force component: 6.302647894904091e-09 eV/Angstrom Maximum stress component: 8.107959743917542e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'] basis = [[0.00000000e+00 7.50000000e-01 8.75000000e-01] [3.26871903e-33 7.50000000e-01 3.75000000e-01] [0.00000000e+00 2.50000000e-01 6.25000000e-01] [4.21712752e-33 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([[7.331010004406193, -8.106643356123587e-35, 0.0], [4.134030232443606e-36, 7.331010001220064, 0.0], [0.0, 0.0, 10.36761377125286]]) forces = [[ 2.64396543e-46 4.68862973e-10 6.30264789e-09] [-2.64396543e-46 -4.68862973e-10 6.30264789e-09] [ 2.64396543e-46 4.68862973e-10 -6.30264789e-09] [-2.64396543e-46 -4.68862973e-10 -6.30264789e-09] [ 2.64396543e-46 4.68862973e-10 6.30264789e-09] [-2.64396543e-46 -4.68862973e-10 6.30264789e-09] [ 2.64396543e-46 4.68862973e-10 -6.30264789e-09] [-2.64396543e-46 -4.68862973e-10 -6.30264789e-09]] stress = [ 4.76617641e-12 -8.10795974e-11 -4.14965955e-11 0.00000000e+00 0.00000000e+00 -2.86683599e-35] energy per atom = -1.179299655048229 =============================================== 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.