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_000 ==== 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 10:56:10 138.691555 26.3005 BFGS: 1 10:56:11 118.326119 23.5386 BFGS: 2 10:56:11 100.106416 21.0448 BFGS: 3 10:56:11 83.884716 18.8005 BFGS: 4 10:56:11 69.497509 16.7863 BFGS: 5 10:56:12 56.774733 14.9718 BFGS: 6 10:56:12 45.557199 13.3395 BFGS: 7 10:56:12 35.687029 11.8693 BFGS: 8 10:56:12 27.016659 10.5432 BFGS: 9 10:56:12 19.410435 9.3495 BFGS: 10 10:56:12 12.744534 8.2662 BFGS: 11 10:56:12 6.911694 7.2852 BFGS: 12 10:56:13 1.815347 6.3957 BFGS: 13 10:56:13 -2.629167 5.5881 BFGS: 14 10:56:14 -6.495113 4.8536 BFGS: 15 10:56:15 -9.846916 4.1878 BFGS: 16 10:56:15 -12.736497 3.5778 BFGS: 17 10:56:15 -15.206980 3.0183 BFGS: 18 10:56:16 -17.292500 2.5018 BFGS: 19 10:56:16 -19.019298 2.0223 BFGS: 20 10:56:17 -20.407718 1.8699 BFGS: 21 10:56:17 -21.426540 1.7801 BFGS: 22 10:56:17 -22.081891 1.7148 BFGS: 23 10:56:18 -22.483557 1.6674 BFGS: 24 10:56:18 -22.723212 1.6325 BFGS: 25 10:56:19 -22.871934 1.6035 BFGS: 26 10:56:20 -22.975989 1.5807 BFGS: 27 10:56:20 -23.061381 1.5620 BFGS: 28 10:56:20 -23.139285 1.5429 BFGS: 29 10:56:21 -23.214208 1.5245 BFGS: 30 10:56:21 -23.287742 1.5067 BFGS: 31 10:56:22 -23.360564 1.4923 BFGS: 32 10:56:23 -23.432604 1.4749 BFGS: 33 10:56:23 -23.503860 1.4573 BFGS: 34 10:56:24 -23.574369 1.4398 BFGS: 35 10:56:24 -23.644176 1.4222 BFGS: 36 10:56:24 -23.713337 1.4045 BFGS: 37 10:56:25 -23.781910 1.3869 BFGS: 38 10:56:25 -23.849951 1.3694 BFGS: 39 10:56:26 -23.917955 1.3617 BFGS: 40 10:56:26 -23.985110 1.3431 BFGS: 41 10:56:27 -24.051938 1.3245 BFGS: 42 10:56:28 -24.118440 1.3060 BFGS: 43 10:56:28 -24.184616 1.2876 BFGS: 44 10:56:29 -24.250467 1.2693 BFGS: 45 10:56:30 -24.315992 1.2511 BFGS: 46 10:56:30 -24.381188 1.2329 BFGS: 47 10:56:30 -24.446049 1.2149 BFGS: 48 10:56:31 -24.510568 1.1969 BFGS: 49 10:56:32 -24.574736 1.1791 BFGS: 50 10:56:33 -24.638544 1.1623 BFGS: 51 10:56:33 -24.702184 1.1456 BFGS: 52 10:56:34 -24.765516 1.1282 BFGS: 53 10:56:34 -24.828378 1.1109 BFGS: 54 10:56:35 -24.890763 1.0937 BFGS: 55 10:56:35 -24.952669 1.0767 BFGS: 56 10:56:36 -25.014089 1.0598 BFGS: 57 10:56:37 -25.075013 1.0430 BFGS: 58 10:56:37 -25.135429 1.0264 BFGS: 59 10:56:38 -25.195323 1.0100 BFGS: 60 10:56:39 -25.254681 0.9937 BFGS: 61 10:56:39 -25.313488 0.9775 BFGS: 62 10:56:40 -25.371728 0.9615 BFGS: 63 10:56:41 -25.429384 0.9457 BFGS: 64 10:56:42 -25.486440 0.9300 BFGS: 65 10:56:42 -25.542879 0.9145 BFGS: 66 10:56:43 -25.598685 0.8991 BFGS: 67 10:56:43 -25.653842 0.8838 BFGS: 68 10:56:44 -25.708334 0.8688 BFGS: 69 10:56:45 -25.762144 0.8539 BFGS: 70 10:56:46 -25.815258 0.8391 BFGS: 71 10:56:46 -25.867650 0.8238 BFGS: 72 10:56:47 -25.919329 0.8093 BFGS: 73 10:56:47 -25.970263 0.7950 BFGS: 74 10:56:48 -26.020440 0.7809 BFGS: 75 10:56:49 -26.069847 0.7669 BFGS: 76 10:56:49 -26.118471 0.7530 BFGS: 77 10:56:50 -26.166300 0.7393 BFGS: 78 10:56:50 -26.213488 0.7247 BFGS: 79 10:56:51 -26.259833 0.7113 BFGS: 80 10:56:52 -26.305371 0.6981 BFGS: 81 10:56:53 -26.350088 0.6850 BFGS: 82 10:56:53 -26.393972 0.6721 BFGS: 83 10:56:54 -26.437012 0.6592 BFGS: 84 10:56:54 -26.479196 0.6465 BFGS: 85 10:56:55 -26.520515 0.6340 BFGS: 86 10:56:55 -26.560962 0.6216 BFGS: 87 10:56:56 -26.600528 0.6093 BFGS: 88 10:56:57 -26.639207 0.5972 BFGS: 89 10:56:57 -26.676994 0.5851 BFGS: 90 10:56:58 -26.713883 0.5733 BFGS: 91 10:56:58 -26.749872 0.5615 BFGS: 92 10:56:59 -26.784958 0.5499 BFGS: 93 10:57:00 -26.819138 0.5384 BFGS: 94 10:57:00 -26.852412 0.5270 BFGS: 95 10:57:01 -26.884781 0.5158 BFGS: 96 10:57:01 -26.916245 0.5047 BFGS: 97 10:57:03 -26.946806 0.4937 BFGS: 98 10:57:03 -26.976468 0.4828 BFGS: 99 10:57:04 -27.005274 0.4721 BFGS: 100 10:57:05 -27.033180 0.4616 BFGS: 101 10:57:05 -27.060208 0.4511 BFGS: 102 10:57:06 -27.086365 0.4408 BFGS: 103 10:57:06 -27.111658 0.4306 BFGS: 104 10:57:07 -27.136096 0.4205 BFGS: 105 10:57:08 -27.159689 0.4106 BFGS: 106 10:57:08 -27.182449 0.4008 BFGS: 107 10:57:09 -27.204387 0.3911 BFGS: 108 10:57:10 -27.225517 0.3816 BFGS: 109 10:57:10 -27.245854 0.3721 BFGS: 110 10:57:11 -27.265411 0.3628 BFGS: 111 10:57:11 -27.284207 0.3537 BFGS: 112 10:57:12 -27.302343 0.3467 BFGS: 113 10:57:13 -27.319722 0.3376 BFGS: 114 10:57:13 -27.336396 0.3287 BFGS: 115 10:57:14 -27.352382 0.3199 BFGS: 116 10:57:14 -27.367702 0.3112 BFGS: 117 10:57:15 -27.382374 0.3027 BFGS: 118 10:57:15 -27.396422 0.2943 BFGS: 119 10:57:16 -27.409866 0.2861 BFGS: 120 10:57:16 -27.422729 0.2779 BFGS: 121 10:57:17 -27.435034 0.2699 BFGS: 122 10:57:18 -27.446805 0.2621 BFGS: 123 10:57:18 -27.458065 0.2543 BFGS: 124 10:57:19 -27.468838 0.2467 BFGS: 125 10:57:20 -27.479147 0.2393 BFGS: 126 10:57:20 -27.489016 0.2319 BFGS: 127 10:57:21 -27.498469 0.2247 BFGS: 128 10:57:21 -27.507529 0.2328 BFGS: 129 10:57:22 -27.516219 0.2417 BFGS: 130 10:57:23 -27.524560 0.2500 BFGS: 131 10:57:23 -27.532575 0.2579 BFGS: 132 10:57:24 -27.540285 0.2651 BFGS: 133 10:57:24 -27.547710 0.2719 BFGS: 134 10:57:25 -27.554868 0.2780 BFGS: 135 10:57:25 -27.561779 0.2836 BFGS: 136 10:57:26 -27.568460 0.2887 BFGS: 137 10:57:26 -27.574928 0.2931 BFGS: 138 10:57:27 -27.581196 0.2970 BFGS: 139 10:57:27 -27.587281 0.3003 BFGS: 140 10:57:28 -27.593192 0.3029 BFGS: 141 10:57:28 -27.598944 0.3051 BFGS: 142 10:57:29 -27.604548 0.3066 BFGS: 143 10:57:29 -27.610013 0.3076 BFGS: 144 10:57:29 -27.615349 0.3081 BFGS: 145 10:57:30 -27.620563 0.3079 BFGS: 146 10:57:31 -27.625661 0.3073 BFGS: 147 10:57:32 -27.630650 0.3060 BFGS: 148 10:57:32 -27.635535 0.3043 BFGS: 149 10:57:33 -27.640320 0.3020 BFGS: 150 10:57:33 -27.645007 0.2992 BFGS: 151 10:57:34 -27.649660 0.2958 BFGS: 152 10:57:34 -27.654162 0.2922 BFGS: 153 10:57:35 -27.658574 0.2881 BFGS: 154 10:57:35 -27.662899 0.2835 BFGS: 155 10:57:35 -27.667135 0.2783 BFGS: 156 10:57:36 -27.671283 0.2726 BFGS: 157 10:57:36 -27.675342 0.2664 BFGS: 158 10:57:37 -27.679309 0.2597 BFGS: 159 10:57:37 -27.683185 0.2524 BFGS: 160 10:57:38 -27.686965 0.2447 BFGS: 161 10:57:38 -27.690649 0.2364 BFGS: 162 10:57:39 -27.694232 0.2275 BFGS: 163 10:57:39 -27.697711 0.2182 BFGS: 164 10:57:39 -27.701084 0.2082 BFGS: 165 10:57:40 -27.704345 0.1977 BFGS: 166 10:57:40 -27.707490 0.1865 BFGS: 167 10:57:41 -27.710514 0.1746 BFGS: 168 10:57:41 -27.713412 0.1621 BFGS: 169 10:57:41 -27.716178 0.1487 BFGS: 170 10:57:42 -27.718805 0.1344 BFGS: 171 10:57:43 -27.721286 0.1190 BFGS: 172 10:57:43 -27.723613 0.1024 BFGS: 173 10:57:44 -27.725777 0.0841 BFGS: 174 10:57:44 -27.727939 0.0669 BFGS: 175 10:57:44 -27.729755 0.0583 BFGS: 176 10:57:45 -27.731002 0.0522 BFGS: 177 10:57:46 -27.731992 0.0426 BFGS: 178 10:57:46 -27.732555 0.0346 BFGS: 179 10:57:46 -27.733461 0.0203 BFGS: 180 10:57:47 -27.734118 0.0198 BFGS: 181 10:57:47 -27.734443 0.0133 BFGS: 182 10:57:48 -27.734522 0.0059 BFGS: 183 10:57:48 -27.734534 0.0041 BFGS: 184 10:57:49 -27.734553 0.0040 BFGS: 185 10:57:49 -27.734571 0.0030 BFGS: 186 10:57:50 -27.734584 0.0012 BFGS: 187 10:57:50 -27.734586 0.0004 BFGS: 188 10:57:50 -27.734586 0.0002 BFGS: 189 10:57:51 -27.734586 0.0003 BFGS: 190 10:57:51 -27.734586 0.0002 BFGS: 191 10:57:52 -27.734586 0.0001 BFGS: 192 10:57:52 -27.734586 0.0000 BFGS: 193 10:57:52 -27.734586 0.0000 BFGS: 194 10:57:53 -27.734586 0.0000 BFGS: 195 10:57:53 -27.734586 0.0000 Minimization converged after 195 steps. Maximum force component: 6.27931656758257e-10 eV/Angstrom Maximum stress component: 3.1136430178384846e-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 5.75224908e-48] [1.62533471e-47 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] [0.00000000e+00 6.17210615e-17 0.00000000e+00] [6.43002576e-48 1.23442123e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.810035379160695, 4.027617390291573e-36, 6.519853265272961e-31], [1.5182252591529994e-35, 6.810035379160722, 2.905914623106821e-16], [1.3152246692364544e-31, -3.0992895002164317e-16, 15.225549654743086]]) 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] [ 2.16543863e-10 2.16543863e-10 -6.27931657e-10] [-2.16543863e-10 -2.16543863e-10 -6.27931657e-10] [-2.16543863e-10 2.16543863e-10 -6.27931657e-10] [ 2.16543863e-10 -2.16543863e-10 -6.27931657e-10] [-2.16543863e-10 2.16543863e-10 6.27931657e-10] [ 2.16543863e-10 -2.16543863e-10 6.27931657e-10] [ 2.16543863e-10 2.16543863e-10 6.27931657e-10] [-2.16543863e-10 -2.16543863e-10 6.27931657e-10] [ 2.16543863e-10 2.16543863e-10 -6.27931657e-10] [-2.16543863e-10 -2.16543863e-10 -6.27931657e-10] [-2.16543863e-10 2.16543863e-10 -6.27931657e-10] [ 2.16543863e-10 -2.16543863e-10 -6.27931657e-10] [-2.16543863e-10 2.16543863e-10 6.27931657e-10] [ 2.16543863e-10 -2.16543863e-10 6.27931657e-10] [ 2.16543863e-10 2.16543863e-10 6.27931657e-10] [-2.16543863e-10 -2.16543863e-10 6.27931657e-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 = [-3.11364302e-10 -3.11364302e-10 5.36436571e-11 -3.15850824e-26 -3.56631221e-34 1.07191136e-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.