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 17:47:14 138.691555 26.300516 BFGS: 1 17:47:15 118.326119 23.538571 BFGS: 2 17:47:16 100.106416 21.044830 BFGS: 3 17:47:17 83.884716 18.800520 BFGS: 4 17:47:19 69.497509 16.786330 BFGS: 5 17:47:20 56.774733 14.971822 BFGS: 6 17:47:21 45.557199 13.339534 BFGS: 7 17:47:23 35.687029 11.869326 BFGS: 8 17:47:24 27.016659 10.543152 BFGS: 9 17:47:25 19.410435 9.349461 BFGS: 10 17:47:25 12.744534 8.266238 BFGS: 11 17:47:26 6.911694 7.285201 BFGS: 12 17:47:27 1.815347 6.395703 BFGS: 13 17:47:28 -2.629167 5.588147 BFGS: 14 17:47:30 -6.495113 4.853619 BFGS: 15 17:47:31 -9.846916 4.187837 BFGS: 16 17:47:32 -12.736497 3.577770 BFGS: 17 17:47:33 -15.206980 3.018255 BFGS: 18 17:47:34 -17.292500 2.501844 BFGS: 19 17:47:35 -19.019298 2.022295 BFGS: 20 17:47:36 -20.407718 1.869929 BFGS: 21 17:47:36 -21.426540 1.780055 BFGS: 22 17:47:37 -22.081891 1.714777 BFGS: 23 17:47:38 -22.483557 1.667429 BFGS: 24 17:47:39 -22.723212 1.632470 BFGS: 25 17:47:40 -22.871934 1.603511 BFGS: 26 17:47:41 -22.975989 1.580698 BFGS: 27 17:47:42 -23.061381 1.561951 BFGS: 28 17:47:43 -23.139285 1.542902 BFGS: 29 17:47:45 -23.214208 1.524533 BFGS: 30 17:47:46 -23.287742 1.506744 BFGS: 31 17:47:47 -23.360564 1.492349 BFGS: 32 17:47:48 -23.432604 1.474863 BFGS: 33 17:47:49 -23.503860 1.457332 BFGS: 34 17:47:50 -23.574369 1.439783 BFGS: 35 17:47:51 -23.644176 1.422190 BFGS: 36 17:47:53 -23.713337 1.404546 BFGS: 37 17:47:53 -23.781910 1.386851 BFGS: 38 17:47:54 -23.849951 1.369354 BFGS: 39 17:47:55 -23.917955 1.361669 BFGS: 40 17:47:56 -23.985110 1.343064 BFGS: 41 17:47:57 -24.051938 1.324516 BFGS: 42 17:47:58 -24.118440 1.306033 BFGS: 43 17:47:59 -24.184616 1.287623 BFGS: 44 17:47:59 -24.250467 1.269294 BFGS: 45 17:48:00 -24.315992 1.251056 BFGS: 46 17:48:01 -24.381188 1.232914 BFGS: 47 17:48:02 -24.446049 1.214877 BFGS: 48 17:48:03 -24.510568 1.196931 BFGS: 49 17:48:04 -24.574736 1.179095 BFGS: 50 17:48:05 -24.638544 1.162314 BFGS: 51 17:48:05 -24.702184 1.145643 BFGS: 52 17:48:06 -24.765516 1.128228 BFGS: 53 17:48:07 -24.828378 1.110908 BFGS: 54 17:48:08 -24.890763 1.093725 BFGS: 55 17:48:09 -24.952669 1.076682 BFGS: 56 17:48:10 -25.014089 1.059783 BFGS: 57 17:48:11 -25.075013 1.043030 BFGS: 58 17:48:11 -25.135429 1.026425 BFGS: 59 17:48:11 -25.195323 1.009970 BFGS: 60 17:48:12 -25.254681 0.993667 BFGS: 61 17:48:13 -25.313488 0.977516 BFGS: 62 17:48:15 -25.371728 0.961519 BFGS: 63 17:48:16 -25.429384 0.945676 BFGS: 64 17:48:17 -25.486440 0.929987 BFGS: 65 17:48:18 -25.542879 0.914453 BFGS: 66 17:48:19 -25.598685 0.899073 BFGS: 67 17:48:20 -25.653842 0.883847 BFGS: 68 17:48:21 -25.708334 0.868776 BFGS: 69 17:48:23 -25.762144 0.853858 BFGS: 70 17:48:24 -25.815258 0.839091 BFGS: 71 17:48:25 -25.867650 0.823774 BFGS: 72 17:48:26 -25.919329 0.809330 BFGS: 73 17:48:28 -25.970263 0.795035 BFGS: 74 17:48:29 -26.020440 0.780891 BFGS: 75 17:48:31 -26.069847 0.766894 BFGS: 76 17:48:32 -26.118471 0.753045 BFGS: 77 17:48:33 -26.166300 0.739342 BFGS: 78 17:48:35 -26.213488 0.724722 BFGS: 79 17:48:36 -26.259833 0.711349 BFGS: 80 17:48:38 -26.305371 0.698112 BFGS: 81 17:48:39 -26.350088 0.685014 BFGS: 82 17:48:40 -26.393972 0.672055 BFGS: 83 17:48:41 -26.437012 0.659233 BFGS: 84 17:48:43 -26.479196 0.646548 BFGS: 85 17:48:44 -26.520515 0.633998 BFGS: 86 17:48:45 -26.560962 0.621582 BFGS: 87 17:48:46 -26.600528 0.609301 BFGS: 88 17:48:47 -26.639207 0.597152 BFGS: 89 17:48:47 -26.676994 0.585136 BFGS: 90 17:48:48 -26.713883 0.573251 BFGS: 91 17:48:49 -26.749872 0.561497 BFGS: 92 17:48:51 -26.784958 0.549874 BFGS: 93 17:48:52 -26.819138 0.538380 BFGS: 94 17:48:53 -26.852412 0.527016 BFGS: 95 17:48:54 -26.884781 0.515781 BFGS: 96 17:48:56 -26.916245 0.504674 BFGS: 97 17:48:57 -26.946806 0.493696 BFGS: 98 17:48:58 -26.976468 0.482846 BFGS: 99 17:49:00 -27.005274 0.472121 BFGS: 100 17:49:01 -27.033180 0.461551 BFGS: 101 17:49:03 -27.060208 0.451108 BFGS: 102 17:49:04 -27.086365 0.440791 BFGS: 103 17:49:05 -27.111658 0.430601 BFGS: 104 17:49:06 -27.136096 0.420538 BFGS: 105 17:49:07 -27.159689 0.410602 BFGS: 106 17:49:08 -27.182449 0.400793 BFGS: 107 17:49:09 -27.204387 0.391111 BFGS: 108 17:49:11 -27.225517 0.381556 BFGS: 109 17:49:13 -27.245854 0.372129 BFGS: 110 17:49:14 -27.265411 0.362829 BFGS: 111 17:49:15 -27.284207 0.353666 BFGS: 112 17:49:16 -27.302343 0.346713 BFGS: 113 17:49:17 -27.319722 0.337641 BFGS: 114 17:49:17 -27.336396 0.328706 BFGS: 115 17:49:18 -27.352382 0.319907 BFGS: 116 17:49:19 -27.367702 0.311243 BFGS: 117 17:49:20 -27.382374 0.302714 BFGS: 118 17:49:21 -27.396422 0.294319 BFGS: 119 17:49:21 -27.409866 0.286059 BFGS: 120 17:49:23 -27.422729 0.277932 BFGS: 121 17:49:24 -27.435034 0.269937 BFGS: 122 17:49:25 -27.446805 0.262075 BFGS: 123 17:49:26 -27.458065 0.254344 BFGS: 124 17:49:27 -27.468838 0.246743 BFGS: 125 17:49:28 -27.479147 0.239261 BFGS: 126 17:49:29 -27.489016 0.231918 BFGS: 127 17:49:29 -27.498469 0.224702 BFGS: 128 17:49:30 -27.507529 0.232798 BFGS: 129 17:49:31 -27.516219 0.241682 BFGS: 130 17:49:32 -27.524560 0.250042 BFGS: 131 17:49:32 -27.532575 0.257867 BFGS: 132 17:49:33 -27.540285 0.265146 BFGS: 133 17:49:34 -27.547710 0.271871 BFGS: 134 17:49:34 -27.554868 0.278034 BFGS: 135 17:49:35 -27.561779 0.283628 BFGS: 136 17:49:35 -27.568460 0.288650 BFGS: 137 17:49:35 -27.574928 0.293096 BFGS: 138 17:49:36 -27.581196 0.296964 BFGS: 139 17:49:36 -27.587281 0.300250 BFGS: 140 17:49:37 -27.593192 0.302920 BFGS: 141 17:49:37 -27.598944 0.305056 BFGS: 142 17:49:37 -27.604548 0.306620 BFGS: 143 17:49:38 -27.610013 0.307616 BFGS: 144 17:49:38 -27.615349 0.308050 BFGS: 145 17:49:39 -27.620563 0.307927 BFGS: 146 17:49:40 -27.625661 0.307252 BFGS: 147 17:49:41 -27.630650 0.306033 BFGS: 148 17:49:42 -27.635535 0.304275 BFGS: 149 17:49:44 -27.640320 0.301985 BFGS: 150 17:49:45 -27.645007 0.299170 BFGS: 151 17:49:46 -27.649660 0.295820 BFGS: 152 17:49:46 -27.654162 0.292228 BFGS: 153 17:49:47 -27.658574 0.288104 BFGS: 154 17:49:48 -27.662899 0.283455 BFGS: 155 17:49:48 -27.667135 0.278284 BFGS: 156 17:49:49 -27.671283 0.272594 BFGS: 157 17:49:50 -27.675342 0.266389 BFGS: 158 17:49:50 -27.679309 0.259667 BFGS: 159 17:49:51 -27.683185 0.252428 BFGS: 160 17:49:52 -27.686965 0.244666 BFGS: 161 17:49:53 -27.690649 0.236377 BFGS: 162 17:49:53 -27.694232 0.227549 BFGS: 163 17:49:53 -27.697711 0.218168 BFGS: 164 17:49:54 -27.701084 0.208217 BFGS: 165 17:49:55 -27.704345 0.197671 BFGS: 166 17:49:55 -27.707490 0.186495 BFGS: 167 17:49:56 -27.710514 0.174649 BFGS: 168 17:49:57 -27.713412 0.162073 BFGS: 169 17:49:58 -27.716178 0.148691 BFGS: 170 17:49:59 -27.718805 0.134395 BFGS: 171 17:50:00 -27.721286 0.119032 BFGS: 172 17:50:01 -27.723613 0.102368 BFGS: 173 17:50:02 -27.725777 0.084105 BFGS: 174 17:50:04 -27.727939 0.066914 BFGS: 175 17:50:04 -27.729755 0.058346 BFGS: 176 17:50:05 -27.731002 0.052199 BFGS: 177 17:50:06 -27.731992 0.042625 BFGS: 178 17:50:07 -27.732555 0.034605 BFGS: 179 17:50:08 -27.733461 0.020274 BFGS: 180 17:50:09 -27.734118 0.019791 BFGS: 181 17:50:10 -27.734443 0.013288 BFGS: 182 17:50:11 -27.734522 0.005941 BFGS: 183 17:50:12 -27.734534 0.004149 BFGS: 184 17:50:12 -27.734553 0.003982 BFGS: 185 17:50:13 -27.734571 0.002965 BFGS: 186 17:50:14 -27.734584 0.001217 BFGS: 187 17:50:14 -27.734586 0.000367 BFGS: 188 17:50:15 -27.734586 0.000212 BFGS: 189 17:50:16 -27.734586 0.000257 BFGS: 190 17:50:17 -27.734586 0.000222 BFGS: 191 17:50:17 -27.734586 0.000106 BFGS: 192 17:50:18 -27.734586 0.000017 BFGS: 193 17:50:19 -27.734586 0.000002 BFGS: 194 17:50:20 -27.734586 0.000000 BFGS: 195 17:50:20 -27.734586 0.000000 Minimization converged after 195 steps. Maximum force component: 6.279326876176829e-10 eV/Angstrom Maximum stress component: 3.113645608997968e-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 = [[2.74732097e-51 5.00000000e-01 4.85734253e-33] [5.00000000e-01 6.17210615e-17 4.31418681e-48] [0.00000000e+00 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] [1.39434925e-66 6.17210615e-17 4.49394460e-49] [0.00000000e+00 1.23442123e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.42867126e-33]] cellpar = Cell([[6.810035379160696, -1.226880554932454e-35, -2.493440718332728e-31], [-3.965911332367251e-35, 6.81003537916072, -1.2905306097071959e-16], [1.058334085937032e-31, -1.0010787686840052e-15, 15.225549654743073]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.16544504e-10 2.16544504e-10 -6.27932688e-10] [-2.16544504e-10 -2.16544504e-10 -6.27932688e-10] [-2.16544504e-10 2.16544504e-10 -6.27932688e-10] [ 2.16544504e-10 -2.16544504e-10 -6.27932688e-10] [-2.16544504e-10 2.16544504e-10 6.27932688e-10] [ 2.16544504e-10 -2.16544504e-10 6.27932688e-10] [ 2.16544504e-10 2.16544504e-10 6.27932688e-10] [-2.16544504e-10 -2.16544504e-10 6.27932688e-10] [ 2.16544504e-10 2.16544504e-10 -6.27932688e-10] [-2.16544504e-10 -2.16544504e-10 -6.27932688e-10] [-2.16544504e-10 2.16544504e-10 -6.27932688e-10] [ 2.16544504e-10 -2.16544504e-10 -6.27932688e-10] [-2.16544504e-10 2.16544504e-10 6.27932688e-10] [ 2.16544504e-10 -2.16544504e-10 6.27932688e-10] [ 2.16544504e-10 2.16544504e-10 6.27932688e-10] [-2.16544504e-10 -2.16544504e-10 6.27932688e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.11364561e-10 -3.11364561e-10 5.36436148e-11 -4.38738063e-27 -5.34946835e-34 -1.46785157e-49] energy per atom = -1.1556077609597304 =============================================== 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.