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 12:06:57 -61.239359 4.737413 BFGS: 1 12:06:57 -61.834161 4.707071 BFGS: 2 12:06:57 -62.424874 4.670678 BFGS: 3 12:06:57 -63.011321 4.629764 BFGS: 4 12:06:57 -63.593252 4.583186 BFGS: 5 12:06:57 -64.170307 4.530667 BFGS: 6 12:06:57 -64.742673 4.475467 BFGS: 7 12:06:57 -65.310495 4.411857 BFGS: 8 12:06:57 -65.874431 4.344200 BFGS: 9 12:06:57 -66.434884 4.274889 BFGS: 10 12:06:57 -66.992311 4.201798 BFGS: 11 12:06:57 -67.547435 4.172741 BFGS: 12 12:06:57 -68.100582 4.165168 BFGS: 13 12:06:57 -68.652135 4.154977 BFGS: 14 12:06:57 -69.202411 4.144716 BFGS: 15 12:06:57 -69.751804 4.130816 BFGS: 16 12:06:57 -70.298018 4.115149 BFGS: 17 12:06:57 -70.841819 4.099168 BFGS: 18 12:06:57 -71.383908 4.081655 BFGS: 19 12:06:57 -71.924485 4.061681 BFGS: 20 12:06:57 -72.464157 4.039418 BFGS: 21 12:06:57 -73.003363 4.016980 BFGS: 22 12:06:57 -73.542385 3.990952 BFGS: 23 12:06:57 -74.081743 3.963108 BFGS: 24 12:06:57 -74.621579 3.933380 BFGS: 25 12:06:57 -75.162137 3.902040 BFGS: 26 12:06:57 -75.703614 3.868379 BFGS: 27 12:06:57 -76.246113 3.831990 BFGS: 28 12:06:57 -76.789864 3.794253 BFGS: 29 12:06:57 -77.334997 3.754829 BFGS: 30 12:06:57 -77.881557 3.711836 BFGS: 31 12:06:57 -78.429638 3.666315 BFGS: 32 12:06:57 -78.979304 3.617243 BFGS: 33 12:06:57 -79.530582 3.565686 BFGS: 34 12:06:57 -80.082395 3.509480 BFGS: 35 12:06:57 -80.633865 3.449334 BFGS: 36 12:06:57 -81.184960 3.386783 BFGS: 37 12:06:57 -81.735460 3.320476 BFGS: 38 12:06:57 -82.285447 3.250812 BFGS: 39 12:06:57 -82.834474 3.176181 BFGS: 40 12:06:57 -83.382404 3.100340 BFGS: 41 12:06:57 -83.929500 3.019184 BFGS: 42 12:06:57 -84.474794 2.933017 BFGS: 43 12:06:57 -85.018310 2.970277 BFGS: 44 12:06:57 -85.559776 3.037726 BFGS: 45 12:06:57 -86.099116 3.104673 BFGS: 46 12:06:57 -86.636108 3.167955 BFGS: 47 12:06:57 -87.170192 3.229289 BFGS: 48 12:06:57 -87.701056 3.288333 BFGS: 49 12:06:57 -88.227906 3.344810 BFGS: 50 12:06:57 -88.750348 3.398270 BFGS: 51 12:06:57 -89.267759 3.448922 BFGS: 52 12:06:57 -89.779458 3.496061 BFGS: 53 12:06:57 -90.284672 3.539533 BFGS: 54 12:06:57 -90.782471 3.581244 BFGS: 55 12:06:57 -91.271906 3.630954 BFGS: 56 12:06:57 -91.752051 3.672554 BFGS: 57 12:06:57 -92.221469 3.704500 BFGS: 58 12:06:57 -92.679076 3.725515 BFGS: 59 12:06:57 -93.123980 3.735585 BFGS: 60 12:06:57 -93.554818 3.733171 BFGS: 61 12:06:57 -93.970746 3.718646 BFGS: 62 12:06:57 -94.371249 3.692004 BFGS: 63 12:06:57 -94.756109 3.678979 BFGS: 64 12:06:57 -95.125585 3.661537 BFGS: 65 12:06:57 -95.480435 3.640863 BFGS: 66 12:06:57 -95.822221 3.618609 BFGS: 67 12:06:57 -96.152650 3.596674 BFGS: 68 12:06:57 -96.473750 3.575848 BFGS: 69 12:06:57 -96.787996 3.565031 BFGS: 70 12:06:57 -97.097611 3.620275 BFGS: 71 12:06:57 -97.404781 3.672175 BFGS: 72 12:06:57 -97.711309 3.721501 BFGS: 73 12:06:57 -98.018559 3.768687 BFGS: 74 12:06:57 -98.327779 3.814146 BFGS: 75 12:06:57 -98.639935 3.858520 BFGS: 76 12:06:58 -98.955378 3.901515 BFGS: 77 12:06:58 -99.274563 3.943692 BFGS: 78 12:06:58 -99.597787 3.984715 BFGS: 79 12:06:58 -99.925108 4.025886 BFGS: 80 12:06:58 -100.256672 4.094729 BFGS: 81 12:06:58 -100.592551 4.237864 BFGS: 82 12:06:58 -100.932513 4.377623 BFGS: 83 12:06:58 -101.276751 4.515064 BFGS: 84 12:06:58 -101.625250 4.647392 BFGS: 85 12:06:58 -101.977980 4.776659 BFGS: 86 12:06:58 -102.335165 4.902541 BFGS: 87 12:06:58 -102.696856 5.021522 BFGS: 88 12:06:58 -103.063111 5.138219 BFGS: 89 12:06:58 -103.434033 5.248550 BFGS: 90 12:06:58 -103.809939 5.353371 BFGS: 91 12:06:58 -104.191178 5.453603 BFGS: 92 12:06:58 -104.577547 5.546270 BFGS: 93 12:06:58 -104.969507 5.635215 BFGS: 94 12:06:58 -105.367061 5.719450 BFGS: 95 12:06:58 -105.770264 5.795837 BFGS: 96 12:06:58 -106.178857 5.868689 BFGS: 97 12:06:58 -106.592641 5.933662 BFGS: 98 12:06:58 -107.011339 5.996460 BFGS: 99 12:06:58 -107.434787 6.054141 BFGS: 100 12:06:58 -107.862604 6.107685 BFGS: 101 12:06:58 -108.294229 6.225340 BFGS: 102 12:06:58 -108.729096 6.459888 BFGS: 103 12:06:58 -109.166802 6.700393 BFGS: 104 12:06:58 -109.606917 6.948593 BFGS: 105 12:06:58 -110.049336 7.201829 BFGS: 106 12:06:58 -110.493463 7.464676 BFGS: 107 12:06:58 -110.939445 7.730453 BFGS: 108 12:06:58 -111.386854 8.007771 BFGS: 109 12:06:58 -111.835799 8.292818 BFGS: 110 12:06:58 -112.286223 8.588453 BFGS: 111 12:06:58 -112.738602 8.891669 BFGS: 112 12:06:58 -113.193135 9.202645 BFGS: 113 12:06:58 -113.650076 9.523263 BFGS: 114 12:06:58 -114.110182 9.849186 BFGS: 115 12:06:58 -114.573787 10.189239 BFGS: 116 12:06:58 -115.041862 10.536920 BFGS: 117 12:06:58 -115.515212 10.895888 BFGS: 118 12:06:58 -115.994985 11.261122 BFGS: 119 12:06:58 -116.482029 11.633877 BFGS: 120 12:06:58 -116.977627 12.014782 BFGS: 121 12:06:58 -117.483364 12.397862 BFGS: 122 12:06:58 -118.000606 12.786520 BFGS: 123 12:06:58 -118.531658 13.180306 BFGS: 124 12:06:58 -119.079156 13.577858 BFGS: 125 12:06:58 -119.646474 13.973806 BFGS: 126 12:06:58 -120.235896 14.362138 BFGS: 127 12:06:58 -120.849118 14.752331 BFGS: 128 12:06:58 -121.488684 15.137839 BFGS: 129 12:06:58 -122.155359 15.515328 BFGS: 130 12:06:58 -122.848420 15.887330 BFGS: 131 12:06:58 -123.566985 16.251461 BFGS: 132 12:06:58 -124.308769 16.608963 BFGS: 133 12:06:59 -125.071689 16.963075 BFGS: 134 12:06:59 -125.854241 17.310345 BFGS: 135 12:06:59 -126.654894 17.656077 BFGS: 136 12:06:59 -127.473634 17.996190 BFGS: 137 12:06:59 -128.311115 18.327205 BFGS: 138 12:06:59 -129.168579 18.642612 BFGS: 139 12:06:59 -130.047358 18.940254 BFGS: 140 12:06:59 -130.950760 19.209231 BFGS: 141 12:06:59 -131.883599 19.444286 BFGS: 142 12:06:59 -132.854355 19.619904 BFGS: 143 12:06:59 -133.873595 19.720869 BFGS: 144 12:06:59 -134.958514 19.720596 BFGS: 145 12:06:59 -136.137675 19.578507 BFGS: 146 12:06:59 -137.451074 19.242559 BFGS: 147 12:06:59 -138.953067 18.659793 BFGS: 148 12:06:59 -140.716347 17.745429 BFGS: 149 12:06:59 -142.285538 16.745789 BFGS: 150 12:06:59 -143.680635 15.733959 BFGS: 151 12:06:59 -144.955101 14.722767 BFGS: 152 12:06:59 -146.129346 13.728679 BFGS: 153 12:06:59 -147.213006 12.765337 BFGS: 154 12:06:59 -148.211639 11.842635 BFGS: 155 12:06:59 -149.131986 10.964524 BFGS: 156 12:06:59 -149.980494 10.135959 BFGS: 157 12:06:59 -150.763892 9.353250 BFGS: 158 12:06:59 -151.488182 8.609776 BFGS: 159 12:06:59 -152.159292 7.909939 BFGS: 160 12:06:59 -152.782429 7.248870 BFGS: 161 12:06:59 -153.362098 6.626953 BFGS: 162 12:06:59 -153.902807 6.038853 BFGS: 163 12:06:59 -154.407992 5.482123 BFGS: 164 12:06:59 -154.880664 4.958052 BFGS: 165 12:06:59 -155.323927 4.459800 BFGS: 166 12:06:59 -155.739829 4.052197 BFGS: 167 12:06:59 -156.130924 3.761925 BFGS: 168 12:06:59 -156.498912 3.479133 BFGS: 169 12:06:59 -156.845543 3.206370 BFGS: 170 12:07:00 -157.172204 2.941479 BFGS: 171 12:07:00 -157.480026 2.797415 BFGS: 172 12:07:00 -157.770155 2.695929 BFGS: 173 12:07:00 -158.043490 2.595567 BFGS: 174 12:07:00 -158.300880 2.496470 BFGS: 175 12:07:00 -158.543007 2.398351 BFGS: 176 12:07:00 -158.770593 2.301046 BFGS: 177 12:07:00 -158.984237 2.204704 BFGS: 178 12:07:00 -159.184557 2.108862 BFGS: 179 12:07:00 -159.372120 2.014746 BFGS: 180 12:07:00 -159.547523 1.920043 BFGS: 181 12:07:00 -159.711271 1.825670 BFGS: 182 12:07:00 -159.863978 1.732646 BFGS: 183 12:07:00 -160.006258 1.640672 BFGS: 184 12:07:00 -160.138826 1.549995 BFGS: 185 12:07:00 -160.262229 1.460907 BFGS: 186 12:07:00 -160.377267 1.373624 BFGS: 187 12:07:00 -160.484619 1.404854 BFGS: 188 12:07:00 -160.585040 1.429964 BFGS: 189 12:07:00 -160.679241 1.442040 BFGS: 190 12:07:00 -160.768127 1.439971 BFGS: 191 12:07:00 -160.852614 1.418814 BFGS: 192 12:07:00 -160.934134 1.375916 BFGS: 193 12:07:00 -161.014850 1.300791 BFGS: 194 12:07:00 -161.098690 1.278994 BFGS: 195 12:07:00 -161.196485 1.235992 BFGS: 196 12:07:00 -161.294537 1.051139 BFGS: 197 12:07:00 -161.432394 0.833907 BFGS: 198 12:07:00 -161.507389 0.867111 BFGS: 199 12:07:01 -161.568985 1.035935 BFGS: 200 12:07:01 -161.621964 1.178123 BFGS: 201 12:07:01 -161.668735 1.294733 BFGS: 202 12:07:01 -161.711907 1.399414 BFGS: 203 12:07:01 -161.754729 1.479335 BFGS: 204 12:07:01 -161.802063 1.521540 BFGS: 205 12:07:01 -161.858049 1.460007 BFGS: 206 12:07:01 -161.906630 1.259670 BFGS: 207 12:07:01 -161.954974 0.930786 BFGS: 208 12:07:01 -161.972509 0.754438 BFGS: 209 12:07:01 -161.985962 0.611446 BFGS: 210 12:07:01 -161.998558 0.463519 BFGS: 211 12:07:01 -162.006156 0.381265 BFGS: 212 12:07:01 -162.012107 0.319981 BFGS: 213 12:07:01 -162.018004 0.307214 BFGS: 214 12:07:01 -162.024690 0.312563 BFGS: 215 12:07:01 -162.030526 0.304021 BFGS: 216 12:07:01 -162.036137 0.272347 BFGS: 217 12:07:01 -162.043161 0.229669 BFGS: 218 12:07:01 -162.051716 0.261961 BFGS: 219 12:07:01 -162.059531 0.303289 BFGS: 220 12:07:01 -162.064729 0.288305 BFGS: 221 12:07:02 -162.068356 0.241400 BFGS: 222 12:07:02 -162.072138 0.177246 BFGS: 223 12:07:02 -162.076575 0.160354 BFGS: 224 12:07:02 -162.080521 0.160571 BFGS: 225 12:07:02 -162.082842 0.153511 BFGS: 226 12:07:02 -162.084158 0.147988 BFGS: 227 12:07:02 -162.085482 0.144321 BFGS: 228 12:07:02 -162.087408 0.149081 BFGS: 229 12:07:02 -162.089998 0.165239 BFGS: 230 12:07:02 -162.093130 0.168328 BFGS: 231 12:07:02 -162.096452 0.148800 BFGS: 232 12:07:02 -162.099175 0.109996 BFGS: 233 12:07:02 -162.100665 0.073418 BFGS: 234 12:07:02 -162.101217 0.055096 BFGS: 235 12:07:02 -162.101500 0.045310 BFGS: 236 12:07:02 -162.101770 0.043078 BFGS: 237 12:07:02 -162.102022 0.040336 BFGS: 238 12:07:02 -162.102190 0.036670 BFGS: 239 12:07:02 -162.102299 0.034910 BFGS: 240 12:07:02 -162.102415 0.030118 BFGS: 241 12:07:02 -162.102557 0.020575 BFGS: 242 12:07:02 -162.102667 0.014628 BFGS: 243 12:07:02 -162.102711 0.011128 BFGS: 244 12:07:03 -162.102723 0.010765 BFGS: 245 12:07:03 -162.102733 0.009342 BFGS: 246 12:07:03 -162.102746 0.006272 BFGS: 247 12:07:03 -162.102757 0.004220 BFGS: 248 12:07:03 -162.102764 0.004007 BFGS: 249 12:07:03 -162.102766 0.004162 BFGS: 250 12:07:03 -162.102767 0.003854 BFGS: 251 12:07:03 -162.102767 0.003381 BFGS: 252 12:07:03 -162.102768 0.002796 BFGS: 253 12:07:03 -162.102769 0.002059 BFGS: 254 12:07:03 -162.102770 0.001746 BFGS: 255 12:07:03 -162.102770 0.001335 BFGS: 256 12:07:03 -162.102771 0.000852 BFGS: 257 12:07:03 -162.102771 0.000365 BFGS: 258 12:07:03 -162.102771 0.000109 BFGS: 259 12:07:03 -162.102771 0.000037 BFGS: 260 12:07:03 -162.102771 0.000007 BFGS: 261 12:07:03 -162.102771 0.000001 BFGS: 262 12:07:03 -162.102771 0.000001 BFGS: 263 12:07:03 -162.102771 0.000000 BFGS: 264 12:07:03 -162.102771 0.000000 BFGS: 265 12:07:03 -162.102771 0.000000 BFGS: 266 12:07:03 -162.102771 0.000000 BFGS: 267 12:07:03 -162.102771 0.000000 BFGS: 268 12:07:03 -162.102771 0.000000 BFGS: 269 12:07:04 -162.102771 0.000000 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.