element(s): ['Br', 'F', 'Rb'] AFLOW prototype label: AB4C_tI24_140_d_l_c Parameter names: ['a', 'c/a', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1951', '1.5687343', '0.3604349', '0.88355065'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'Rb'] representative atom coordinates = [[0. 0.5 0. ] [0.3604349 0.8604349 0.88355065] [0. 0. 0. ]] spacegroup = 140 cell = [[7.1951, 0, 0], [0, 7.1951, 0], [0, 0, 11.2872]] ========================================= Step Time Energy fmax BFGS: 0 13:06:10 138.691555 26.300516 BFGS: 1 13:06:11 118.326119 23.538571 BFGS: 2 13:06:11 100.106416 21.044830 BFGS: 3 13:06:11 83.884716 18.800520 BFGS: 4 13:06:11 69.497509 16.786330 BFGS: 5 13:06:11 56.774733 14.971822 BFGS: 6 13:06:11 45.557199 13.339534 BFGS: 7 13:06:11 35.687029 11.869326 BFGS: 8 13:06:11 27.016659 10.543152 BFGS: 9 13:06:11 19.410435 9.349461 BFGS: 10 13:06:12 12.744534 8.266238 BFGS: 11 13:06:12 6.911694 7.285201 BFGS: 12 13:06:12 1.815347 6.395703 BFGS: 13 13:06:12 -2.629167 5.588147 BFGS: 14 13:06:13 -6.495113 4.853619 BFGS: 15 13:06:14 -9.846916 4.187837 BFGS: 16 13:06:15 -12.736497 3.577770 BFGS: 17 13:06:15 -15.206980 3.018255 BFGS: 18 13:06:16 -17.292500 2.501844 BFGS: 19 13:06:16 -19.019298 2.022295 BFGS: 20 13:06:16 -20.407718 1.869929 BFGS: 21 13:06:17 -21.426540 1.780055 BFGS: 22 13:06:17 -22.081891 1.714777 BFGS: 23 13:06:18 -22.483557 1.667429 BFGS: 24 13:06:18 -22.723212 1.632470 BFGS: 25 13:06:18 -22.871934 1.603511 BFGS: 26 13:06:19 -22.975989 1.580698 BFGS: 27 13:06:19 -23.061381 1.561951 BFGS: 28 13:06:20 -23.139285 1.542902 BFGS: 29 13:06:20 -23.214208 1.524533 BFGS: 30 13:06:21 -23.287742 1.506744 BFGS: 31 13:06:21 -23.360564 1.492349 BFGS: 32 13:06:21 -23.432604 1.474863 BFGS: 33 13:06:22 -23.503860 1.457332 BFGS: 34 13:06:22 -23.574369 1.439783 BFGS: 35 13:06:22 -23.644176 1.422190 BFGS: 36 13:06:22 -23.713337 1.404546 BFGS: 37 13:06:23 -23.781910 1.386851 BFGS: 38 13:06:23 -23.849951 1.369354 BFGS: 39 13:06:23 -23.917955 1.361669 BFGS: 40 13:06:24 -23.985110 1.343064 BFGS: 41 13:06:24 -24.051938 1.324516 BFGS: 42 13:06:24 -24.118440 1.306033 BFGS: 43 13:06:25 -24.184616 1.287623 BFGS: 44 13:06:25 -24.250467 1.269294 BFGS: 45 13:06:26 -24.315992 1.251056 BFGS: 46 13:06:26 -24.381188 1.232914 BFGS: 47 13:06:26 -24.446049 1.214877 BFGS: 48 13:06:26 -24.510568 1.196931 BFGS: 49 13:06:27 -24.574736 1.179095 BFGS: 50 13:06:27 -24.638544 1.162314 BFGS: 51 13:06:27 -24.702184 1.145643 BFGS: 52 13:06:28 -24.765516 1.128228 BFGS: 53 13:06:28 -24.828378 1.110908 BFGS: 54 13:06:29 -24.890763 1.093725 BFGS: 55 13:06:29 -24.952669 1.076682 BFGS: 56 13:06:29 -25.014089 1.059783 BFGS: 57 13:06:30 -25.075013 1.043030 BFGS: 58 13:06:30 -25.135429 1.026425 BFGS: 59 13:06:30 -25.195323 1.009970 BFGS: 60 13:06:30 -25.254681 0.993667 BFGS: 61 13:06:31 -25.313488 0.977516 BFGS: 62 13:06:31 -25.371728 0.961519 BFGS: 63 13:06:31 -25.429384 0.945676 BFGS: 64 13:06:32 -25.486440 0.929987 BFGS: 65 13:06:32 -25.542879 0.914453 BFGS: 66 13:06:32 -25.598685 0.899073 BFGS: 67 13:06:33 -25.653842 0.883847 BFGS: 68 13:06:33 -25.708334 0.868776 BFGS: 69 13:06:33 -25.762144 0.853858 BFGS: 70 13:06:33 -25.815258 0.839091 BFGS: 71 13:06:34 -25.867650 0.823774 BFGS: 72 13:06:34 -25.919329 0.809330 BFGS: 73 13:06:34 -25.970263 0.795035 BFGS: 74 13:06:35 -26.020440 0.780891 BFGS: 75 13:06:35 -26.069847 0.766894 BFGS: 76 13:06:35 -26.118471 0.753045 BFGS: 77 13:06:36 -26.166300 0.739342 BFGS: 78 13:06:36 -26.213488 0.724722 BFGS: 79 13:06:36 -26.259833 0.711349 BFGS: 80 13:06:36 -26.305371 0.698112 BFGS: 81 13:06:37 -26.350088 0.685014 BFGS: 82 13:06:37 -26.393972 0.672055 BFGS: 83 13:06:37 -26.437012 0.659233 BFGS: 84 13:06:37 -26.479196 0.646548 BFGS: 85 13:06:37 -26.520515 0.633998 BFGS: 86 13:06:37 -26.560962 0.621582 BFGS: 87 13:06:37 -26.600528 0.609301 BFGS: 88 13:06:38 -26.639207 0.597152 BFGS: 89 13:06:38 -26.676994 0.585136 BFGS: 90 13:06:38 -26.713883 0.573251 BFGS: 91 13:06:38 -26.749872 0.561497 BFGS: 92 13:06:38 -26.784958 0.549874 BFGS: 93 13:06:39 -26.819138 0.538380 BFGS: 94 13:06:39 -26.852412 0.527016 BFGS: 95 13:06:39 -26.884781 0.515781 BFGS: 96 13:06:40 -26.916245 0.504674 BFGS: 97 13:06:40 -26.946806 0.493696 BFGS: 98 13:06:40 -26.976468 0.482846 BFGS: 99 13:06:41 -27.005274 0.472121 BFGS: 100 13:06:41 -27.033180 0.461551 BFGS: 101 13:06:41 -27.060208 0.451108 BFGS: 102 13:06:42 -27.086365 0.440791 BFGS: 103 13:06:42 -27.111658 0.430601 BFGS: 104 13:06:42 -27.136096 0.420538 BFGS: 105 13:06:43 -27.159689 0.410602 BFGS: 106 13:06:43 -27.182449 0.400793 BFGS: 107 13:06:43 -27.204387 0.391111 BFGS: 108 13:06:43 -27.225517 0.381556 BFGS: 109 13:06:43 -27.245854 0.372129 BFGS: 110 13:06:43 -27.265411 0.362829 BFGS: 111 13:06:43 -27.284207 0.353666 BFGS: 112 13:06:43 -27.302343 0.346713 BFGS: 113 13:06:44 -27.319722 0.337641 BFGS: 114 13:06:44 -27.336396 0.328706 BFGS: 115 13:06:44 -27.352382 0.319907 BFGS: 116 13:06:44 -27.367702 0.311243 BFGS: 117 13:06:44 -27.382374 0.302714 BFGS: 118 13:06:44 -27.396422 0.294319 BFGS: 119 13:06:45 -27.409866 0.286059 BFGS: 120 13:06:45 -27.422729 0.277932 BFGS: 121 13:06:45 -27.435034 0.269937 BFGS: 122 13:06:45 -27.446805 0.262075 BFGS: 123 13:06:45 -27.458065 0.254344 BFGS: 124 13:06:45 -27.468838 0.246743 BFGS: 125 13:06:45 -27.479147 0.239261 BFGS: 126 13:06:45 -27.489016 0.231918 BFGS: 127 13:06:45 -27.498469 0.224702 BFGS: 128 13:06:45 -27.507529 0.232798 BFGS: 129 13:06:45 -27.516219 0.241682 BFGS: 130 13:06:46 -27.524560 0.250042 BFGS: 131 13:06:46 -27.532575 0.257867 BFGS: 132 13:06:46 -27.540285 0.265146 BFGS: 133 13:06:46 -27.547710 0.271871 BFGS: 134 13:06:46 -27.554868 0.278034 BFGS: 135 13:06:46 -27.561779 0.283628 BFGS: 136 13:06:46 -27.568460 0.288650 BFGS: 137 13:06:46 -27.574928 0.293096 BFGS: 138 13:06:46 -27.581196 0.296964 BFGS: 139 13:06:47 -27.587281 0.300250 BFGS: 140 13:06:47 -27.593192 0.302920 BFGS: 141 13:06:47 -27.598944 0.305056 BFGS: 142 13:06:47 -27.604548 0.306620 BFGS: 143 13:06:47 -27.610013 0.307616 BFGS: 144 13:06:47 -27.615349 0.308050 BFGS: 145 13:06:47 -27.620563 0.307927 BFGS: 146 13:06:47 -27.625661 0.307252 BFGS: 147 13:06:47 -27.630650 0.306033 BFGS: 148 13:06:48 -27.635535 0.304275 BFGS: 149 13:06:48 -27.640320 0.301985 BFGS: 150 13:06:48 -27.645007 0.299170 BFGS: 151 13:06:48 -27.649660 0.295820 BFGS: 152 13:06:48 -27.654162 0.292228 BFGS: 153 13:06:48 -27.658574 0.288104 BFGS: 154 13:06:48 -27.662899 0.283455 BFGS: 155 13:06:49 -27.667135 0.278284 BFGS: 156 13:06:49 -27.671283 0.272594 BFGS: 157 13:06:49 -27.675342 0.266389 BFGS: 158 13:06:49 -27.679309 0.259667 BFGS: 159 13:06:49 -27.683185 0.252428 BFGS: 160 13:06:49 -27.686965 0.244666 BFGS: 161 13:06:49 -27.690649 0.236377 BFGS: 162 13:06:49 -27.694232 0.227549 BFGS: 163 13:06:49 -27.697711 0.218168 BFGS: 164 13:06:49 -27.701084 0.208217 BFGS: 165 13:06:49 -27.704345 0.197671 BFGS: 166 13:06:50 -27.707490 0.186495 BFGS: 167 13:06:50 -27.710514 0.174649 BFGS: 168 13:06:50 -27.713412 0.162073 BFGS: 169 13:06:50 -27.716178 0.148691 BFGS: 170 13:06:50 -27.718805 0.134395 BFGS: 171 13:06:50 -27.721286 0.119032 BFGS: 172 13:06:50 -27.723613 0.102368 BFGS: 173 13:06:50 -27.725777 0.084105 BFGS: 174 13:06:50 -27.727939 0.066914 BFGS: 175 13:06:50 -27.729755 0.058346 BFGS: 176 13:06:51 -27.731002 0.052199 BFGS: 177 13:06:51 -27.731992 0.042625 BFGS: 178 13:06:51 -27.732555 0.034605 BFGS: 179 13:06:51 -27.733461 0.020274 BFGS: 180 13:06:51 -27.734118 0.019791 BFGS: 181 13:06:51 -27.734443 0.013288 BFGS: 182 13:06:51 -27.734522 0.005941 BFGS: 183 13:06:51 -27.734534 0.004149 BFGS: 184 13:06:51 -27.734553 0.003982 BFGS: 185 13:06:51 -27.734571 0.002965 BFGS: 186 13:06:51 -27.734584 0.001217 BFGS: 187 13:06:51 -27.734586 0.000367 BFGS: 188 13:06:51 -27.734586 0.000212 BFGS: 189 13:06:52 -27.734586 0.000257 BFGS: 190 13:06:52 -27.734586 0.000222 BFGS: 191 13:06:52 -27.734586 0.000106 BFGS: 192 13:06:52 -27.734586 0.000017 BFGS: 193 13:06:52 -27.734586 0.000002 BFGS: 194 13:06:52 -27.734586 0.000000 BFGS: 195 13:06:52 -27.734586 0.000000 Minimization converged after 195 steps. Maximum force component: 6.279323996535857e-10 eV/Angstrom Maximum stress component: 3.113644231914477e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.17210615e-17 0.00000000e+00] [7.68523793e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.23442123e-16 5.00000000e-01] [2.50000000e-01 7.50000000e-01 8.53399343e-01] [7.50000000e-01 2.50000000e-01 8.53399343e-01] [2.50000000e-01 2.50000000e-01 8.53399343e-01] [7.50000000e-01 7.50000000e-01 8.53399343e-01] [7.50000000e-01 7.50000000e-01 6.46600657e-01] [2.50000000e-01 2.50000000e-01 6.46600657e-01] [7.50000000e-01 2.50000000e-01 6.46600657e-01] [2.50000000e-01 7.50000000e-01 6.46600657e-01] [7.50000000e-01 2.50000000e-01 3.53399343e-01] [2.50000000e-01 7.50000000e-01 3.53399343e-01] [7.50000000e-01 7.50000000e-01 3.53399343e-01] [2.50000000e-01 2.50000000e-01 3.53399343e-01] [2.50000000e-01 2.50000000e-01 1.46600657e-01] [7.50000000e-01 7.50000000e-01 1.46600657e-01] [2.50000000e-01 7.50000000e-01 1.46600657e-01] [7.50000000e-01 2.50000000e-01 1.46600657e-01] [3.05013899e-67 6.17210615e-17 2.24697230e-50] [4.82293879e-48 1.23442123e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.05973180e-34]] cellpar = Cell([[6.810035379160696, 4.2850901072431964e-35, 5.394843729755385e-32], [-1.1754526916285198e-35, 6.810035379160721, -2.0520304986707046e-17], [1.460660757392689e-31, -8.554606747595547e-16, 15.225549654743066]]) forces = [[ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 2.1654458e-10 2.1654458e-10 -6.2793240e-10] [-2.1654458e-10 -2.1654458e-10 -6.2793240e-10] [-2.1654458e-10 2.1654458e-10 -6.2793240e-10] [ 2.1654458e-10 -2.1654458e-10 -6.2793240e-10] [-2.1654458e-10 2.1654458e-10 6.2793240e-10] [ 2.1654458e-10 -2.1654458e-10 6.2793240e-10] [ 2.1654458e-10 2.1654458e-10 6.2793240e-10] [-2.1654458e-10 -2.1654458e-10 6.2793240e-10] [ 2.1654458e-10 2.1654458e-10 -6.2793240e-10] [-2.1654458e-10 -2.1654458e-10 -6.2793240e-10] [-2.1654458e-10 2.1654458e-10 -6.2793240e-10] [ 2.1654458e-10 -2.1654458e-10 -6.2793240e-10] [-2.1654458e-10 2.1654458e-10 6.2793240e-10] [ 2.1654458e-10 -2.1654458e-10 6.2793240e-10] [ 2.1654458e-10 2.1654458e-10 6.2793240e-10] [-2.1654458e-10 -2.1654458e-10 6.2793240e-10] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00]] stress = [-3.11364423e-10 -3.11364423e-10 5.36435263e-11 -3.61366265e-26 9.51016607e-34 -3.66535446e-49] energy per atom = -1.155607760959731 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4C_tI24_140_d_l_c, while relaxed is AB4C_tP6_123_a_i_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.