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 16:02:13 -61.239359 4.737413 BFGS: 1 16:02:13 -61.834161 4.707071 BFGS: 2 16:02:13 -62.424874 4.670678 BFGS: 3 16:02:13 -63.011321 4.629764 BFGS: 4 16:02:13 -63.593252 4.583186 BFGS: 5 16:02:13 -64.170307 4.530667 BFGS: 6 16:02:13 -64.742673 4.475467 BFGS: 7 16:02:14 -65.310495 4.411857 BFGS: 8 16:02:14 -65.874431 4.344200 BFGS: 9 16:02:14 -66.434884 4.274889 BFGS: 10 16:02:14 -66.992311 4.201798 BFGS: 11 16:02:14 -67.547435 4.172741 BFGS: 12 16:02:14 -68.100582 4.165168 BFGS: 13 16:02:14 -68.652135 4.154977 BFGS: 14 16:02:14 -69.202411 4.144716 BFGS: 15 16:02:14 -69.751804 4.130816 BFGS: 16 16:02:14 -70.298018 4.115149 BFGS: 17 16:02:14 -70.841819 4.099168 BFGS: 18 16:02:14 -71.383908 4.081655 BFGS: 19 16:02:14 -71.924485 4.061681 BFGS: 20 16:02:14 -72.464157 4.039418 BFGS: 21 16:02:14 -73.003363 4.016980 BFGS: 22 16:02:14 -73.542385 3.990952 BFGS: 23 16:02:14 -74.081743 3.963108 BFGS: 24 16:02:14 -74.621579 3.933380 BFGS: 25 16:02:14 -75.162137 3.902040 BFGS: 26 16:02:14 -75.703614 3.868379 BFGS: 27 16:02:14 -76.246113 3.831990 BFGS: 28 16:02:14 -76.789864 3.794253 BFGS: 29 16:02:14 -77.334997 3.754829 BFGS: 30 16:02:14 -77.881557 3.711836 BFGS: 31 16:02:14 -78.429638 3.666315 BFGS: 32 16:02:14 -78.979304 3.617243 BFGS: 33 16:02:14 -79.530582 3.565686 BFGS: 34 16:02:14 -80.082395 3.509480 BFGS: 35 16:02:14 -80.633865 3.449334 BFGS: 36 16:02:14 -81.184960 3.386783 BFGS: 37 16:02:14 -81.735460 3.320476 BFGS: 38 16:02:14 -82.285447 3.250812 BFGS: 39 16:02:14 -82.834474 3.176181 BFGS: 40 16:02:14 -83.382404 3.100340 BFGS: 41 16:02:15 -83.929500 3.019184 BFGS: 42 16:02:15 -84.474794 2.933017 BFGS: 43 16:02:15 -85.018310 2.970277 BFGS: 44 16:02:15 -85.559776 3.037726 BFGS: 45 16:02:15 -86.099116 3.104673 BFGS: 46 16:02:15 -86.636108 3.167955 BFGS: 47 16:02:15 -87.170192 3.229289 BFGS: 48 16:02:15 -87.701056 3.288333 BFGS: 49 16:02:15 -88.227906 3.344810 BFGS: 50 16:02:15 -88.750348 3.398270 BFGS: 51 16:02:15 -89.267759 3.448922 BFGS: 52 16:02:15 -89.779458 3.496061 BFGS: 53 16:02:15 -90.284672 3.539533 BFGS: 54 16:02:15 -90.782471 3.581244 BFGS: 55 16:02:15 -91.271906 3.630954 BFGS: 56 16:02:15 -91.752051 3.672554 BFGS: 57 16:02:15 -92.221469 3.704500 BFGS: 58 16:02:15 -92.679076 3.725515 BFGS: 59 16:02:15 -93.123980 3.735585 BFGS: 60 16:02:15 -93.554818 3.733171 BFGS: 61 16:02:15 -93.970746 3.718646 BFGS: 62 16:02:15 -94.371249 3.692004 BFGS: 63 16:02:15 -94.756109 3.678979 BFGS: 64 16:02:15 -95.125585 3.661537 BFGS: 65 16:02:15 -95.480435 3.640863 BFGS: 66 16:02:15 -95.822221 3.618609 BFGS: 67 16:02:15 -96.152650 3.596674 BFGS: 68 16:02:15 -96.473750 3.575848 BFGS: 69 16:02:16 -96.787996 3.565031 BFGS: 70 16:02:16 -97.097611 3.620275 BFGS: 71 16:02:16 -97.404781 3.672175 BFGS: 72 16:02:16 -97.711309 3.721501 BFGS: 73 16:02:16 -98.018559 3.768687 BFGS: 74 16:02:16 -98.327779 3.814146 BFGS: 75 16:02:16 -98.639935 3.858520 BFGS: 76 16:02:16 -98.955378 3.901515 BFGS: 77 16:02:16 -99.274563 3.943692 BFGS: 78 16:02:16 -99.597787 3.984715 BFGS: 79 16:02:16 -99.925108 4.025886 BFGS: 80 16:02:16 -100.256672 4.094729 BFGS: 81 16:02:16 -100.592551 4.237864 BFGS: 82 16:02:16 -100.932513 4.377623 BFGS: 83 16:02:16 -101.276751 4.515064 BFGS: 84 16:02:16 -101.625250 4.647392 BFGS: 85 16:02:16 -101.977980 4.776659 BFGS: 86 16:02:16 -102.335165 4.902541 BFGS: 87 16:02:16 -102.696856 5.021522 BFGS: 88 16:02:16 -103.063111 5.138219 BFGS: 89 16:02:16 -103.434033 5.248550 BFGS: 90 16:02:17 -103.809939 5.353371 BFGS: 91 16:02:17 -104.191178 5.453603 BFGS: 92 16:02:17 -104.577547 5.546270 BFGS: 93 16:02:17 -104.969507 5.635215 BFGS: 94 16:02:17 -105.367061 5.719450 BFGS: 95 16:02:17 -105.770264 5.795837 BFGS: 96 16:02:17 -106.178857 5.868689 BFGS: 97 16:02:17 -106.592641 5.933662 BFGS: 98 16:02:17 -107.011339 5.996460 BFGS: 99 16:02:17 -107.434787 6.054141 BFGS: 100 16:02:17 -107.862604 6.107685 BFGS: 101 16:02:17 -108.294229 6.225340 BFGS: 102 16:02:17 -108.729096 6.459888 BFGS: 103 16:02:17 -109.166802 6.700393 BFGS: 104 16:02:17 -109.606917 6.948593 BFGS: 105 16:02:17 -110.049336 7.201829 BFGS: 106 16:02:17 -110.493463 7.464676 BFGS: 107 16:02:17 -110.939445 7.730453 BFGS: 108 16:02:17 -111.386854 8.007771 BFGS: 109 16:02:17 -111.835799 8.292818 BFGS: 110 16:02:17 -112.286223 8.588453 BFGS: 111 16:02:17 -112.738602 8.891669 BFGS: 112 16:02:17 -113.193135 9.202645 BFGS: 113 16:02:17 -113.650076 9.523263 BFGS: 114 16:02:17 -114.110182 9.849186 BFGS: 115 16:02:17 -114.573787 10.189239 BFGS: 116 16:02:17 -115.041862 10.536920 BFGS: 117 16:02:17 -115.515212 10.895888 BFGS: 118 16:02:17 -115.994985 11.261122 BFGS: 119 16:02:17 -116.482029 11.633877 BFGS: 120 16:02:17 -116.977627 12.014782 BFGS: 121 16:02:17 -117.483364 12.397862 BFGS: 122 16:02:17 -118.000606 12.786520 BFGS: 123 16:02:17 -118.531658 13.180306 BFGS: 124 16:02:17 -119.079156 13.577858 BFGS: 125 16:02:17 -119.646474 13.973806 BFGS: 126 16:02:17 -120.235896 14.362138 BFGS: 127 16:02:17 -120.849118 14.752331 BFGS: 128 16:02:18 -121.488684 15.137839 BFGS: 129 16:02:18 -122.155359 15.515328 BFGS: 130 16:02:18 -122.848420 15.887330 BFGS: 131 16:02:18 -123.566985 16.251461 BFGS: 132 16:02:18 -124.308769 16.608963 BFGS: 133 16:02:18 -125.071689 16.963075 BFGS: 134 16:02:18 -125.854241 17.310345 BFGS: 135 16:02:18 -126.654894 17.656077 BFGS: 136 16:02:18 -127.473634 17.996190 BFGS: 137 16:02:18 -128.311115 18.327205 BFGS: 138 16:02:18 -129.168579 18.642612 BFGS: 139 16:02:18 -130.047358 18.940254 BFGS: 140 16:02:18 -130.950760 19.209231 BFGS: 141 16:02:18 -131.883599 19.444286 BFGS: 142 16:02:18 -132.854355 19.619904 BFGS: 143 16:02:18 -133.873595 19.720869 BFGS: 144 16:02:18 -134.958514 19.720596 BFGS: 145 16:02:18 -136.137675 19.578507 BFGS: 146 16:02:18 -137.451074 19.242559 BFGS: 147 16:02:18 -138.953067 18.659793 BFGS: 148 16:02:18 -140.716347 17.745429 BFGS: 149 16:02:18 -142.285538 16.745789 BFGS: 150 16:02:18 -143.680635 15.733959 BFGS: 151 16:02:18 -144.955101 14.722767 BFGS: 152 16:02:18 -146.129346 13.728679 BFGS: 153 16:02:18 -147.213006 12.765337 BFGS: 154 16:02:18 -148.211639 11.842635 BFGS: 155 16:02:18 -149.131986 10.964524 BFGS: 156 16:02:18 -149.980494 10.135959 BFGS: 157 16:02:18 -150.763892 9.353250 BFGS: 158 16:02:18 -151.488182 8.609776 BFGS: 159 16:02:18 -152.159292 7.909939 BFGS: 160 16:02:18 -152.782429 7.248870 BFGS: 161 16:02:18 -153.362098 6.626953 BFGS: 162 16:02:19 -153.902807 6.038853 BFGS: 163 16:02:19 -154.407992 5.482123 BFGS: 164 16:02:19 -154.880664 4.958052 BFGS: 165 16:02:19 -155.323927 4.459800 BFGS: 166 16:02:19 -155.739829 4.052197 BFGS: 167 16:02:19 -156.130924 3.761925 BFGS: 168 16:02:19 -156.498912 3.479133 BFGS: 169 16:02:19 -156.845543 3.206370 BFGS: 170 16:02:19 -157.172204 2.941479 BFGS: 171 16:02:19 -157.480026 2.797415 BFGS: 172 16:02:19 -157.770155 2.695929 BFGS: 173 16:02:19 -158.043490 2.595567 BFGS: 174 16:02:19 -158.300880 2.496470 BFGS: 175 16:02:19 -158.543007 2.398351 BFGS: 176 16:02:19 -158.770593 2.301046 BFGS: 177 16:02:19 -158.984237 2.204704 BFGS: 178 16:02:19 -159.184557 2.108862 BFGS: 179 16:02:19 -159.372120 2.014746 BFGS: 180 16:02:19 -159.547523 1.920043 BFGS: 181 16:02:19 -159.711271 1.825670 BFGS: 182 16:02:19 -159.863978 1.732646 BFGS: 183 16:02:19 -160.006258 1.640672 BFGS: 184 16:02:19 -160.138826 1.549995 BFGS: 185 16:02:19 -160.262229 1.460907 BFGS: 186 16:02:19 -160.377267 1.373624 BFGS: 187 16:02:19 -160.484619 1.404854 BFGS: 188 16:02:19 -160.585040 1.429964 BFGS: 189 16:02:19 -160.679241 1.442040 BFGS: 190 16:02:19 -160.768127 1.439971 BFGS: 191 16:02:19 -160.852614 1.418814 BFGS: 192 16:02:19 -160.934134 1.375916 BFGS: 193 16:02:19 -161.014850 1.300791 BFGS: 194 16:02:19 -161.098690 1.278994 BFGS: 195 16:02:19 -161.196485 1.235992 BFGS: 196 16:02:19 -161.294537 1.051139 BFGS: 197 16:02:19 -161.432394 0.833907 BFGS: 198 16:02:20 -161.507389 0.867111 BFGS: 199 16:02:20 -161.568985 1.035935 BFGS: 200 16:02:20 -161.621964 1.178123 BFGS: 201 16:02:20 -161.668735 1.294733 BFGS: 202 16:02:20 -161.711907 1.399414 BFGS: 203 16:02:20 -161.754729 1.479335 BFGS: 204 16:02:20 -161.802063 1.521540 BFGS: 205 16:02:20 -161.858049 1.460007 BFGS: 206 16:02:20 -161.906630 1.259670 BFGS: 207 16:02:20 -161.954974 0.930786 BFGS: 208 16:02:20 -161.972509 0.754438 BFGS: 209 16:02:20 -161.985962 0.611446 BFGS: 210 16:02:20 -161.998558 0.463519 BFGS: 211 16:02:20 -162.006156 0.381265 BFGS: 212 16:02:20 -162.012107 0.319981 BFGS: 213 16:02:20 -162.018004 0.307214 BFGS: 214 16:02:20 -162.024690 0.312563 BFGS: 215 16:02:20 -162.030526 0.304021 BFGS: 216 16:02:20 -162.036137 0.272347 BFGS: 217 16:02:20 -162.043161 0.229669 BFGS: 218 16:02:20 -162.051716 0.261961 BFGS: 219 16:02:20 -162.059531 0.303289 BFGS: 220 16:02:20 -162.064729 0.288305 BFGS: 221 16:02:20 -162.068356 0.241400 BFGS: 222 16:02:20 -162.072138 0.177246 BFGS: 223 16:02:20 -162.076575 0.160354 BFGS: 224 16:02:20 -162.080521 0.160571 BFGS: 225 16:02:20 -162.082842 0.153511 BFGS: 226 16:02:20 -162.084158 0.147988 BFGS: 227 16:02:20 -162.085482 0.144321 BFGS: 228 16:02:20 -162.087408 0.149081 BFGS: 229 16:02:20 -162.089998 0.165239 BFGS: 230 16:02:20 -162.093130 0.168328 BFGS: 231 16:02:20 -162.096452 0.148800 BFGS: 232 16:02:20 -162.099175 0.109996 BFGS: 233 16:02:20 -162.100665 0.073418 BFGS: 234 16:02:20 -162.101217 0.055096 BFGS: 235 16:02:20 -162.101500 0.045310 BFGS: 236 16:02:20 -162.101770 0.043078 BFGS: 237 16:02:20 -162.102022 0.040336 BFGS: 238 16:02:21 -162.102190 0.036670 BFGS: 239 16:02:21 -162.102299 0.034910 BFGS: 240 16:02:21 -162.102415 0.030118 BFGS: 241 16:02:21 -162.102557 0.020575 BFGS: 242 16:02:21 -162.102667 0.014628 BFGS: 243 16:02:21 -162.102711 0.011128 BFGS: 244 16:02:21 -162.102723 0.010765 BFGS: 245 16:02:21 -162.102733 0.009342 BFGS: 246 16:02:21 -162.102746 0.006272 BFGS: 247 16:02:21 -162.102757 0.004220 BFGS: 248 16:02:21 -162.102764 0.004007 BFGS: 249 16:02:21 -162.102766 0.004162 BFGS: 250 16:02:21 -162.102767 0.003854 BFGS: 251 16:02:21 -162.102767 0.003381 BFGS: 252 16:02:21 -162.102768 0.002796 BFGS: 253 16:02:21 -162.102769 0.002059 BFGS: 254 16:02:21 -162.102770 0.001746 BFGS: 255 16:02:21 -162.102770 0.001335 BFGS: 256 16:02:21 -162.102771 0.000852 BFGS: 257 16:02:21 -162.102771 0.000365 BFGS: 258 16:02:21 -162.102771 0.000109 BFGS: 259 16:02:21 -162.102771 0.000037 BFGS: 260 16:02:21 -162.102771 0.000007 BFGS: 261 16:02:21 -162.102771 0.000001 BFGS: 262 16:02:21 -162.102771 0.000001 BFGS: 263 16:02:21 -162.102771 0.000000 BFGS: 264 16:02:21 -162.102771 0.000000 BFGS: 265 16:02:21 -162.102771 0.000000 BFGS: 266 16:02:21 -162.102771 0.000000 BFGS: 267 16:02:21 -162.102771 0.000000 BFGS: 268 16:02:21 -162.102771 0.000000 BFGS: 269 16:02:22 -162.102771 0.000000 Minimization converged after 269 steps. Maximum force component: 1.1373019490361002e-08 eV/Angstrom Maximum stress component: 4.428718478323806e-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 1.88931093e-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] [6.51451580e-12 1.00000000e+00 7.17978318e-01] [1.00000000e+00 5.00000000e-01 7.82021682e-01] [1.00000000e+00 7.96385180e-12 2.82021682e-01] [6.51458327e-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 1.53993981e-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 1.28679289e-11 2.82021682e-01] [5.00000000e-01 5.00000000e-01 7.82021682e-01] [5.00000000e-01 1.00000000e+00 7.17978318e-01]] cellpar = Cell([[5.548430277379812, 1.1283108645185044e-18, -0.11544135020724727], [7.009459345787539e-19, 9.383593920473446, -1.7688511409130178e-17], [0.2087575630569962, -2.0458553696162276e-17, 10.033465317480758]]) forces = [[-5.14876248e-10 3.29585778e-09 -3.92527007e-09] [ 5.14876248e-10 3.29585778e-09 3.92527007e-09] [ 5.14876248e-10 -3.29585778e-09 3.92527007e-09] [-5.14876248e-10 -3.29585778e-09 -3.92527007e-09] [-2.37318209e-09 -1.87884158e-09 1.00823973e-08] [ 2.37318209e-09 -1.87884158e-09 -1.00823973e-08] [ 2.37318209e-09 1.87884158e-09 -1.00823973e-08] [-2.37318209e-09 1.87884158e-09 1.00823973e-08] [ 1.84679583e-09 1.72274777e-09 -9.72887106e-10] [-1.84679583e-09 1.72274777e-09 9.72887106e-10] [-1.84679583e-09 -1.72274777e-09 9.72887106e-10] [ 1.84679583e-09 -1.72274777e-09 -9.72887106e-10] [-1.13730195e-08 -1.34567276e-09 2.32014275e-09] [ 1.13730195e-08 -1.34567276e-09 -2.32014275e-09] [ 1.13730195e-08 1.34567276e-09 -2.32014275e-09] [-1.13730195e-08 1.34567276e-09 2.32014275e-09] [ 2.91804590e-09 3.69414077e-10 -1.05264788e-08] [-2.91804590e-09 3.69414077e-10 1.05264788e-08] [-2.91804590e-09 -3.69414077e-10 1.05264788e-08] [ 2.91804590e-09 -3.69414077e-10 -1.05264788e-08]] stress = [-4.12279585e-11 4.42871848e-11 -3.12446643e-11 3.83550754e-31 -6.03917068e-12 1.25390925e-29] energy per atom = -8.105138538471127 =============================================== 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.