element(s): ['Cs', 'I'] AFLOW prototype label: AB4_mP20_14_e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.6268', '0.63085853', '0.82626641', '143.3748', '0.21965536', '0.86394247', '0.26862799', '0.95510674', '0.089123675', '0.1927247', '0.66754129', '0.70492096', '0.92879486', '0.33527106', '0.23674187', '0.32311358', '0.64480474', '0.36546461', '0.38032153'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'I', 'I', 'I', 'I'] representative atom coordinates = [[0.78034464 0.86394247 0.95102737] [0.04489326 0.08912367 0.76238204] [0.33245871 0.70492096 0.73874643] [0.66472894 0.23674187 0.01215748] [0.35519526 0.36546461 0.26448321]] spacegroup = 14 cell = [[9.33, 0, 0], [0, 9.8583, 0], [0.51277347980842, 0, 12.90171403219]] ========================================= Step Time Energy fmax BFGS: 0 09:22:17 -61.239359 4.7374 BFGS: 1 09:22:17 -61.834161 4.7071 BFGS: 2 09:22:17 -62.424874 4.6707 BFGS: 3 09:22:17 -63.011321 4.6298 BFGS: 4 09:22:17 -63.593252 4.5832 BFGS: 5 09:22:17 -64.170307 4.5307 BFGS: 6 09:22:17 -64.742673 4.4755 BFGS: 7 09:22:17 -65.310495 4.4119 BFGS: 8 09:22:17 -65.874431 4.3442 BFGS: 9 09:22:17 -66.434884 4.2749 BFGS: 10 09:22:17 -66.992311 4.2018 BFGS: 11 09:22:17 -67.547435 4.1727 BFGS: 12 09:22:18 -68.100582 4.1652 BFGS: 13 09:22:18 -68.652135 4.1550 BFGS: 14 09:22:18 -69.202411 4.1447 BFGS: 15 09:22:18 -69.751804 4.1308 BFGS: 16 09:22:18 -70.298018 4.1151 BFGS: 17 09:22:18 -70.841819 4.0992 BFGS: 18 09:22:18 -71.383908 4.0817 BFGS: 19 09:22:18 -71.924485 4.0617 BFGS: 20 09:22:18 -72.464157 4.0394 BFGS: 21 09:22:18 -73.003363 4.0170 BFGS: 22 09:22:18 -73.542385 3.9910 BFGS: 23 09:22:18 -74.081743 3.9631 BFGS: 24 09:22:18 -74.621579 3.9334 BFGS: 25 09:22:18 -75.162137 3.9020 BFGS: 26 09:22:18 -75.703614 3.8684 BFGS: 27 09:22:18 -76.246113 3.8320 BFGS: 28 09:22:18 -76.789864 3.7943 BFGS: 29 09:22:18 -77.334997 3.7548 BFGS: 30 09:22:18 -77.881557 3.7118 BFGS: 31 09:22:18 -78.429638 3.6663 BFGS: 32 09:22:18 -78.979304 3.6172 BFGS: 33 09:22:18 -79.530582 3.5657 BFGS: 34 09:22:18 -80.082395 3.5095 BFGS: 35 09:22:18 -80.633865 3.4493 BFGS: 36 09:22:18 -81.184960 3.3868 BFGS: 37 09:22:18 -81.735460 3.3205 BFGS: 38 09:22:18 -82.285447 3.2508 BFGS: 39 09:22:18 -82.834474 3.1762 BFGS: 40 09:22:18 -83.382404 3.1003 BFGS: 41 09:22:18 -83.929500 3.0192 BFGS: 42 09:22:18 -84.474794 2.9330 BFGS: 43 09:22:18 -85.018310 2.9703 BFGS: 44 09:22:18 -85.559776 3.0377 BFGS: 45 09:22:18 -86.099116 3.1047 BFGS: 46 09:22:18 -86.636108 3.1680 BFGS: 47 09:22:18 -87.170192 3.2293 BFGS: 48 09:22:18 -87.701056 3.2883 BFGS: 49 09:22:18 -88.227906 3.3448 BFGS: 50 09:22:19 -88.750348 3.3983 BFGS: 51 09:22:19 -89.267759 3.4489 BFGS: 52 09:22:19 -89.779458 3.4961 BFGS: 53 09:22:19 -90.284672 3.5395 BFGS: 54 09:22:19 -90.782471 3.5812 BFGS: 55 09:22:19 -91.271906 3.6310 BFGS: 56 09:22:19 -91.752051 3.6726 BFGS: 57 09:22:19 -92.221469 3.7045 BFGS: 58 09:22:19 -92.679076 3.7255 BFGS: 59 09:22:19 -93.123980 3.7356 BFGS: 60 09:22:19 -93.554818 3.7332 BFGS: 61 09:22:19 -93.970746 3.7186 BFGS: 62 09:22:19 -94.371249 3.6920 BFGS: 63 09:22:19 -94.756109 3.6790 BFGS: 64 09:22:19 -95.125585 3.6615 BFGS: 65 09:22:19 -95.480435 3.6409 BFGS: 66 09:22:19 -95.822221 3.6186 BFGS: 67 09:22:19 -96.152650 3.5967 BFGS: 68 09:22:19 -96.473750 3.5758 BFGS: 69 09:22:19 -96.787996 3.5650 BFGS: 70 09:22:19 -97.097611 3.6203 BFGS: 71 09:22:19 -97.404781 3.6722 BFGS: 72 09:22:19 -97.711309 3.7215 BFGS: 73 09:22:19 -98.018559 3.7687 BFGS: 74 09:22:19 -98.327779 3.8141 BFGS: 75 09:22:19 -98.639935 3.8585 BFGS: 76 09:22:19 -98.955378 3.9015 BFGS: 77 09:22:19 -99.274563 3.9437 BFGS: 78 09:22:19 -99.597787 3.9847 BFGS: 79 09:22:19 -99.925108 4.0259 BFGS: 80 09:22:19 -100.256672 4.0947 BFGS: 81 09:22:19 -100.592551 4.2379 BFGS: 82 09:22:19 -100.932513 4.3776 BFGS: 83 09:22:19 -101.276751 4.5151 BFGS: 84 09:22:19 -101.625250 4.6474 BFGS: 85 09:22:19 -101.977980 4.7767 BFGS: 86 09:22:19 -102.335165 4.9025 BFGS: 87 09:22:19 -102.696856 5.0215 BFGS: 88 09:22:19 -103.063111 5.1382 BFGS: 89 09:22:19 -103.434033 5.2486 BFGS: 90 09:22:19 -103.809939 5.3534 BFGS: 91 09:22:19 -104.191178 5.4536 BFGS: 92 09:22:19 -104.577547 5.5463 BFGS: 93 09:22:19 -104.969507 5.6352 BFGS: 94 09:22:19 -105.367061 5.7195 BFGS: 95 09:22:19 -105.770264 5.7958 BFGS: 96 09:22:19 -106.178857 5.8687 BFGS: 97 09:22:19 -106.592641 5.9337 BFGS: 98 09:22:19 -107.011339 5.9965 BFGS: 99 09:22:19 -107.434787 6.0541 BFGS: 100 09:22:19 -107.862604 6.1077 BFGS: 101 09:22:19 -108.294229 6.2253 BFGS: 102 09:22:19 -108.729096 6.4599 BFGS: 103 09:22:19 -109.166802 6.7004 BFGS: 104 09:22:19 -109.606917 6.9486 BFGS: 105 09:22:19 -110.049336 7.2018 BFGS: 106 09:22:19 -110.493463 7.4647 BFGS: 107 09:22:19 -110.939445 7.7305 BFGS: 108 09:22:19 -111.386854 8.0078 BFGS: 109 09:22:19 -111.835799 8.2928 BFGS: 110 09:22:19 -112.286223 8.5885 BFGS: 111 09:22:19 -112.738602 8.8917 BFGS: 112 09:22:19 -113.193135 9.2026 BFGS: 113 09:22:19 -113.650076 9.5233 BFGS: 114 09:22:19 -114.110182 9.8492 BFGS: 115 09:22:19 -114.573787 10.1892 BFGS: 116 09:22:19 -115.041862 10.5369 BFGS: 117 09:22:19 -115.515212 10.8959 BFGS: 118 09:22:19 -115.994985 11.2611 BFGS: 119 09:22:19 -116.482029 11.6339 BFGS: 120 09:22:19 -116.977627 12.0148 BFGS: 121 09:22:19 -117.483364 12.3979 BFGS: 122 09:22:19 -118.000606 12.7865 BFGS: 123 09:22:19 -118.531658 13.1803 BFGS: 124 09:22:19 -119.079156 13.5779 BFGS: 125 09:22:19 -119.646474 13.9738 BFGS: 126 09:22:19 -120.235896 14.3621 BFGS: 127 09:22:19 -120.849118 14.7523 BFGS: 128 09:22:19 -121.488684 15.1378 BFGS: 129 09:22:19 -122.155359 15.5153 BFGS: 130 09:22:19 -122.848420 15.8873 BFGS: 131 09:22:19 -123.566985 16.2515 BFGS: 132 09:22:19 -124.308769 16.6090 BFGS: 133 09:22:19 -125.071689 16.9631 BFGS: 134 09:22:19 -125.854241 17.3103 BFGS: 135 09:22:19 -126.654894 17.6561 BFGS: 136 09:22:19 -127.473634 17.9962 BFGS: 137 09:22:19 -128.311115 18.3272 BFGS: 138 09:22:20 -129.168579 18.6426 BFGS: 139 09:22:20 -130.047358 18.9403 BFGS: 140 09:22:20 -130.950760 19.2092 BFGS: 141 09:22:20 -131.883599 19.4443 BFGS: 142 09:22:20 -132.854355 19.6199 BFGS: 143 09:22:20 -133.873595 19.7209 BFGS: 144 09:22:20 -134.958514 19.7206 BFGS: 145 09:22:20 -136.137675 19.5785 BFGS: 146 09:22:20 -137.451074 19.2426 BFGS: 147 09:22:20 -138.953067 18.6598 BFGS: 148 09:22:20 -140.716347 17.7454 BFGS: 149 09:22:20 -142.285538 16.7458 BFGS: 150 09:22:20 -143.680635 15.7340 BFGS: 151 09:22:20 -144.955101 14.7228 BFGS: 152 09:22:20 -146.129346 13.7287 BFGS: 153 09:22:20 -147.213006 12.7653 BFGS: 154 09:22:20 -148.211639 11.8426 BFGS: 155 09:22:20 -149.131986 10.9645 BFGS: 156 09:22:20 -149.980494 10.1360 BFGS: 157 09:22:20 -150.763892 9.3532 BFGS: 158 09:22:20 -151.488182 8.6098 BFGS: 159 09:22:20 -152.159292 7.9099 BFGS: 160 09:22:20 -152.782429 7.2489 BFGS: 161 09:22:20 -153.362098 6.6270 BFGS: 162 09:22:20 -153.902807 6.0389 BFGS: 163 09:22:20 -154.407992 5.4821 BFGS: 164 09:22:20 -154.880664 4.9581 BFGS: 165 09:22:20 -155.323927 4.4598 BFGS: 166 09:22:20 -155.739829 4.0522 BFGS: 167 09:22:20 -156.130924 3.7619 BFGS: 168 09:22:20 -156.498912 3.4791 BFGS: 169 09:22:20 -156.845543 3.2064 BFGS: 170 09:22:20 -157.172204 2.9415 BFGS: 171 09:22:20 -157.480026 2.7974 BFGS: 172 09:22:20 -157.770155 2.6959 BFGS: 173 09:22:20 -158.043490 2.5956 BFGS: 174 09:22:20 -158.300880 2.4965 BFGS: 175 09:22:20 -158.543007 2.3984 BFGS: 176 09:22:20 -158.770593 2.3010 BFGS: 177 09:22:20 -158.984237 2.2047 BFGS: 178 09:22:20 -159.184557 2.1089 BFGS: 179 09:22:20 -159.372120 2.0147 BFGS: 180 09:22:20 -159.547523 1.9200 BFGS: 181 09:22:20 -159.711271 1.8257 BFGS: 182 09:22:20 -159.863978 1.7326 BFGS: 183 09:22:20 -160.006258 1.6407 BFGS: 184 09:22:20 -160.138826 1.5500 BFGS: 185 09:22:20 -160.262229 1.4609 BFGS: 186 09:22:20 -160.377267 1.3736 BFGS: 187 09:22:20 -160.484619 1.4049 BFGS: 188 09:22:20 -160.585040 1.4300 BFGS: 189 09:22:20 -160.679241 1.4420 BFGS: 190 09:22:20 -160.768127 1.4400 BFGS: 191 09:22:20 -160.852614 1.4188 BFGS: 192 09:22:20 -160.934134 1.3759 BFGS: 193 09:22:20 -161.014850 1.3008 BFGS: 194 09:22:20 -161.098690 1.2790 BFGS: 195 09:22:20 -161.196485 1.2360 BFGS: 196 09:22:20 -161.294537 1.0511 BFGS: 197 09:22:20 -161.432394 0.8339 BFGS: 198 09:22:20 -161.507389 0.8671 BFGS: 199 09:22:20 -161.568985 1.0359 BFGS: 200 09:22:20 -161.621964 1.1781 BFGS: 201 09:22:20 -161.668735 1.2947 BFGS: 202 09:22:20 -161.711907 1.3994 BFGS: 203 09:22:20 -161.754729 1.4793 BFGS: 204 09:22:20 -161.802063 1.5215 BFGS: 205 09:22:20 -161.858049 1.4600 BFGS: 206 09:22:20 -161.906630 1.2597 BFGS: 207 09:22:20 -161.954974 0.9308 BFGS: 208 09:22:20 -161.972509 0.7544 BFGS: 209 09:22:20 -161.985962 0.6114 BFGS: 210 09:22:20 -161.998558 0.4635 BFGS: 211 09:22:20 -162.006156 0.3813 BFGS: 212 09:22:20 -162.012107 0.3200 BFGS: 213 09:22:20 -162.018004 0.3072 BFGS: 214 09:22:20 -162.024690 0.3126 BFGS: 215 09:22:21 -162.030526 0.3040 BFGS: 216 09:22:21 -162.036137 0.2723 BFGS: 217 09:22:21 -162.043161 0.2297 BFGS: 218 09:22:21 -162.051716 0.2620 BFGS: 219 09:22:21 -162.059531 0.3033 BFGS: 220 09:22:21 -162.064729 0.2883 BFGS: 221 09:22:21 -162.068356 0.2414 BFGS: 222 09:22:21 -162.072138 0.1772 BFGS: 223 09:22:21 -162.076575 0.1604 BFGS: 224 09:22:21 -162.080521 0.1606 BFGS: 225 09:22:21 -162.082842 0.1535 BFGS: 226 09:22:21 -162.084158 0.1480 BFGS: 227 09:22:21 -162.085482 0.1443 BFGS: 228 09:22:21 -162.087408 0.1491 BFGS: 229 09:22:21 -162.089998 0.1652 BFGS: 230 09:22:21 -162.093130 0.1683 BFGS: 231 09:22:21 -162.096452 0.1488 BFGS: 232 09:22:21 -162.099175 0.1100 BFGS: 233 09:22:21 -162.100665 0.0734 BFGS: 234 09:22:21 -162.101217 0.0551 BFGS: 235 09:22:21 -162.101500 0.0453 BFGS: 236 09:22:21 -162.101770 0.0431 BFGS: 237 09:22:21 -162.102022 0.0403 BFGS: 238 09:22:21 -162.102190 0.0367 BFGS: 239 09:22:21 -162.102299 0.0349 BFGS: 240 09:22:21 -162.102415 0.0301 BFGS: 241 09:22:21 -162.102557 0.0206 BFGS: 242 09:22:21 -162.102667 0.0146 BFGS: 243 09:22:21 -162.102711 0.0111 BFGS: 244 09:22:21 -162.102723 0.0108 BFGS: 245 09:22:21 -162.102733 0.0093 BFGS: 246 09:22:21 -162.102746 0.0063 BFGS: 247 09:22:21 -162.102757 0.0042 BFGS: 248 09:22:21 -162.102764 0.0040 BFGS: 249 09:22:21 -162.102766 0.0042 BFGS: 250 09:22:21 -162.102767 0.0039 BFGS: 251 09:22:21 -162.102767 0.0034 BFGS: 252 09:22:21 -162.102768 0.0028 BFGS: 253 09:22:21 -162.102769 0.0021 BFGS: 254 09:22:21 -162.102770 0.0017 BFGS: 255 09:22:21 -162.102770 0.0013 BFGS: 256 09:22:21 -162.102771 0.0009 BFGS: 257 09:22:21 -162.102771 0.0004 BFGS: 258 09:22:21 -162.102771 0.0001 BFGS: 259 09:22:21 -162.102771 0.0000 BFGS: 260 09:22:21 -162.102771 0.0000 BFGS: 261 09:22:21 -162.102771 0.0000 BFGS: 262 09:22:21 -162.102771 0.0000 BFGS: 263 09:22:21 -162.102771 0.0000 BFGS: 264 09:22:21 -162.102771 0.0000 BFGS: 265 09:22:21 -162.102771 0.0000 BFGS: 266 09:22:21 -162.102771 0.0000 BFGS: 267 09:22:21 -162.102771 0.0000 BFGS: 268 09:22:21 -162.102771 0.0000 BFGS: 269 09:22:21 -162.102771 0.0000 Minimization converged after 269 steps. Maximum force component: 1.1373029490892763e-08 eV/Angstrom Maximum stress component: 4.4285043409329516e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[7.50000000e-01 8.10532000e-01 1.88939975e-11] [2.50000000e-01 3.10532000e-01 5.00000000e-01] [2.50000000e-01 1.89468000e-01 1.00000000e+00] [7.50000000e-01 6.89468000e-01 5.00000000e-01] [6.51361537e-12 1.00000000e+00 7.17978318e-01] [1.00000000e+00 5.00000000e-01 7.82021682e-01] [1.00000000e+00 7.96496202e-12 2.82021682e-01] [6.51365382e-12 5.00000000e-01 2.17978318e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 4.22875146e-01 1.54032969e-12] [2.50000000e-01 9.22875146e-01 5.00000000e-01] [2.50000000e-01 5.77124854e-01 1.00000000e+00] [7.50000000e-01 7.71248541e-02 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.17978318e-01] [5.00000000e-01 1.28694833e-11 2.82021682e-01] [5.00000000e-01 5.00000000e-01 7.82021682e-01] [5.00000000e-01 1.00000000e+00 7.17978318e-01]] cellpar = Cell([[5.548430277379809, 3.1348346983154814e-18, -0.11544135020721062], [3.476471631391779e-18, 9.383593920473443, 3.745572189294392e-18], [0.20875756305692922, 1.3093884247649909e-17, 10.033465317480765]]) forces = [[-5.14925827e-10 3.29594472e-09 -3.92518693e-09] [ 5.14925827e-10 3.29594472e-09 3.92518693e-09] [ 5.14925827e-10 -3.29594472e-09 3.92518693e-09] [-5.14925827e-10 -3.29594472e-09 -3.92518693e-09] [-2.37306503e-09 -1.87884831e-09 1.00824150e-08] [ 2.37306503e-09 -1.87884831e-09 -1.00824150e-08] [ 2.37306503e-09 1.87884831e-09 -1.00824150e-08] [-2.37306503e-09 1.87884831e-09 1.00824150e-08] [ 1.84682396e-09 1.72271326e-09 -9.72900151e-10] [-1.84682396e-09 1.72271326e-09 9.72900151e-10] [-1.84682396e-09 -1.72271326e-09 9.72900151e-10] [ 1.84682396e-09 -1.72271326e-09 -9.72900151e-10] [-1.13730295e-08 -1.34565654e-09 2.31998889e-09] [ 1.13730295e-08 -1.34565654e-09 -2.31998889e-09] [ 1.13730295e-08 1.34565654e-09 -2.31998889e-09] [-1.13730295e-08 1.34565654e-09 2.31998889e-09] [ 2.91797463e-09 3.69386264e-10 -1.05264151e-08] [-2.91797463e-09 3.69386264e-10 1.05264151e-08] [-2.91797463e-09 -3.69386264e-10 1.05264151e-08] [ 2.91797463e-09 -3.69386264e-10 -1.05264151e-08]] stress = [-4.12305503e-11 4.42850434e-11 -3.12445760e-11 1.90243529e-30 -6.03949698e-12 6.21886541e-29] energy per atom = -8.105138538471138 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4_mP20_14_e_4e, while relaxed is AB4_oI20_74_e_aeg. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.