element(s): ['Cl', 'Na', 'O'] AFLOW prototype label: ABC4_oC24_63_c_c_fg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.255', '0.88751206', '1.0029635', '0.15595751', '0.65217899', '0.28989918', '0.088204073', '0.66294509', '0.52292037'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Na', 'O', 'O'] representative atom coordinates = [[0. 0.15595751 0.25 ] [0. 0.65217899 0.25 ] [0. 0.28989918 0.08820407] [0.16294509 0.02292037 0.25 ]] spacegroup = 63 cell = [[7.255, 0, 0], [0, 6.4389, 0], [0, 0, 7.2765]] ========================================= Step Time Energy fmax BFGS: 0 11:13:51 -34.048330 122.1990 BFGS: 1 11:13:52 -107.445680 65.4313 BFGS: 2 11:13:52 -137.055506 53.7424 BFGS: 3 11:13:52 -152.743904 35.9898 BFGS: 4 11:13:52 -160.135797 26.8224 BFGS: 5 11:13:52 -164.415682 22.2468 BFGS: 6 11:13:52 -167.482440 19.2409 BFGS: 7 11:13:53 -169.905607 17.0230 BFGS: 8 11:13:53 -171.937209 15.2787 BFGS: 9 11:13:53 -173.715012 13.8393 BFGS: 10 11:13:53 -175.327006 12.6157 BFGS: 11 11:13:53 -176.822330 11.5598 BFGS: 12 11:13:54 -178.229877 10.6391 BFGS: 13 11:13:54 -179.566624 9.8310 BFGS: 14 11:13:54 -180.844501 9.1177 BFGS: 15 11:13:54 -182.068118 8.4853 BFGS: 16 11:13:54 -183.235396 7.9271 BFGS: 17 11:13:54 -184.346206 7.4352 BFGS: 18 11:13:54 -185.410479 6.9998 BFGS: 19 11:13:54 -186.433593 6.6119 BFGS: 20 11:13:54 -187.426729 6.2703 BFGS: 21 11:13:54 -188.396291 5.9504 BFGS: 22 11:13:54 -189.346641 5.6544 BFGS: 23 11:13:54 -190.282177 5.3782 BFGS: 24 11:13:54 -191.206437 5.1158 BFGS: 25 11:13:54 -192.120187 4.8657 BFGS: 26 11:13:54 -193.024781 4.7920 BFGS: 27 11:13:54 -193.920898 4.7903 BFGS: 28 11:13:55 -194.809181 4.8185 BFGS: 29 11:13:55 -195.688863 4.8439 BFGS: 30 11:13:55 -196.559296 4.8613 BFGS: 31 11:13:55 -197.419692 4.8709 BFGS: 32 11:13:55 -198.269465 4.8786 BFGS: 33 11:13:55 -199.106955 4.8735 BFGS: 34 11:13:55 -199.932011 4.8614 BFGS: 35 11:13:55 -200.744131 4.8424 BFGS: 36 11:13:56 -201.543357 4.8172 BFGS: 37 11:13:56 -202.331581 4.7853 BFGS: 38 11:13:56 -203.108038 4.7472 BFGS: 39 11:13:56 -203.873620 4.7031 BFGS: 40 11:13:56 -204.630180 4.6541 BFGS: 41 11:13:56 -205.381250 4.6029 BFGS: 42 11:13:56 -206.129940 4.5446 BFGS: 43 11:13:56 -206.876005 4.5022 BFGS: 44 11:13:56 -207.621959 4.5098 BFGS: 45 11:13:56 -208.370676 4.5203 BFGS: 46 11:13:56 -209.123610 4.5341 BFGS: 47 11:13:57 -209.880148 4.5530 BFGS: 48 11:13:57 -210.655002 4.5675 BFGS: 49 11:13:57 -211.470499 4.5779 BFGS: 50 11:13:57 -212.332208 4.5850 BFGS: 51 11:13:57 -213.261993 4.6024 BFGS: 52 11:13:57 -214.303977 4.6237 BFGS: 53 11:13:57 -215.521960 4.6730 BFGS: 54 11:13:57 -216.988024 4.7601 BFGS: 55 11:13:57 -218.791555 4.9005 BFGS: 56 11:13:57 -221.007395 5.0650 BFGS: 57 11:13:57 -223.717211 5.4083 BFGS: 58 11:13:57 -226.874875 5.5004 BFGS: 59 11:13:58 -230.091000 5.2981 BFGS: 60 11:13:58 -231.848379 4.8366 BFGS: 61 11:13:58 -232.627352 4.9111 BFGS: 62 11:13:58 -233.237211 5.7607 BFGS: 63 11:13:58 -233.802516 5.6917 BFGS: 64 11:13:58 -234.292028 5.7042 BFGS: 65 11:13:58 -234.738188 5.5975 BFGS: 66 11:13:58 -235.155088 5.5305 BFGS: 67 11:13:58 -235.554701 5.6134 BFGS: 68 11:13:58 -235.943413 5.7053 BFGS: 69 11:13:58 -236.326087 5.8000 BFGS: 70 11:13:58 -236.706487 5.9113 BFGS: 71 11:13:58 -237.087741 6.0283 BFGS: 72 11:13:58 -237.469009 6.1298 BFGS: 73 11:13:58 -237.850040 6.2311 BFGS: 74 11:13:59 -238.231571 6.3371 BFGS: 75 11:13:59 -238.614781 6.4476 BFGS: 76 11:13:59 -238.999680 6.5618 BFGS: 77 11:13:59 -239.385542 6.6737 BFGS: 78 11:13:59 -239.773434 6.7880 BFGS: 79 11:13:59 -240.163058 6.9055 BFGS: 80 11:14:00 -240.555279 7.0266 BFGS: 81 11:14:00 -240.950993 7.1530 BFGS: 82 11:14:00 -241.352588 7.2852 BFGS: 83 11:14:00 -241.759747 7.4196 BFGS: 84 11:14:00 -242.173267 7.5628 BFGS: 85 11:14:00 -242.594633 7.7074 BFGS: 86 11:14:01 -243.025222 7.8610 BFGS: 87 11:14:01 -243.466744 8.0255 BFGS: 88 11:14:01 -243.920669 8.1925 BFGS: 89 11:14:01 -244.388500 8.3666 BFGS: 90 11:14:01 -244.872948 8.5560 BFGS: 91 11:14:01 -245.377836 8.7514 BFGS: 92 11:14:02 -245.903401 8.9575 BFGS: 93 11:14:02 -246.453708 9.1898 BFGS: 94 11:14:02 -247.032326 9.5828 BFGS: 95 11:14:02 -247.643490 9.9734 BFGS: 96 11:14:02 -248.291864 10.3714 BFGS: 97 11:14:03 -248.978101 10.7530 BFGS: 98 11:14:03 -249.646377 11.1466 BFGS: 99 11:14:03 -250.425483 11.5421 BFGS: 100 11:14:03 -251.268355 11.9295 BFGS: 101 11:14:03 -252.177691 12.3049 BFGS: 102 11:14:03 -253.155724 12.6735 BFGS: 103 11:14:04 -254.209675 13.0304 BFGS: 104 11:14:04 -255.343077 13.3671 BFGS: 105 11:14:04 -256.560367 13.7002 BFGS: 106 11:14:04 -257.864769 14.0148 BFGS: 107 11:14:04 -259.259031 14.3151 BFGS: 108 11:14:04 -260.747139 14.5975 BFGS: 109 11:14:05 -262.327748 14.8718 BFGS: 110 11:14:05 -264.009615 15.1330 BFGS: 111 11:14:05 -265.795792 15.5903 BFGS: 112 11:14:05 -267.694213 16.0878 BFGS: 113 11:14:05 -269.707685 16.5973 BFGS: 114 11:14:05 -271.844029 17.1009 BFGS: 115 11:14:06 -274.116008 17.6043 BFGS: 116 11:14:06 -276.534153 18.1054 BFGS: 117 11:14:06 -279.109346 18.5773 BFGS: 118 11:14:06 -281.855288 19.0393 BFGS: 119 11:14:06 -284.774793 19.4342 BFGS: 120 11:14:06 -287.877495 19.7547 BFGS: 121 11:14:07 -291.150586 19.9720 BFGS: 122 11:14:07 -294.563671 20.0657 BFGS: 123 11:14:07 -298.052725 20.0213 BFGS: 124 11:14:07 -301.533857 19.8601 BFGS: 125 11:14:07 -304.924809 19.6606 BFGS: 126 11:14:07 -307.997790 19.5399 BFGS: 127 11:14:07 -310.852589 19.4649 BFGS: 128 11:14:07 -313.574851 19.4588 BFGS: 129 11:14:07 -316.387674 19.4253 BFGS: 130 11:14:07 -319.534564 19.0570 BFGS: 131 11:14:08 -322.225025 19.1815 BFGS: 132 11:14:08 -325.084510 19.1581 BFGS: 133 11:14:08 -327.938596 19.1121 BFGS: 134 11:14:08 -330.617460 19.0310 BFGS: 135 11:14:08 -333.131844 18.9121 BFGS: 136 11:14:08 -335.496502 18.7518 BFGS: 137 11:14:08 -337.726379 18.5405 BFGS: 138 11:14:08 -339.836922 18.2749 BFGS: 139 11:14:08 -341.837884 17.9519 BFGS: 140 11:14:09 -343.738768 17.5774 BFGS: 141 11:14:09 -345.543294 17.1295 BFGS: 142 11:14:09 -347.258802 16.6091 BFGS: 143 11:14:09 -348.886459 16.0159 BFGS: 144 11:14:09 -350.426381 15.8389 BFGS: 145 11:14:09 -351.874991 15.6715 BFGS: 146 11:14:09 -353.232110 15.4856 BFGS: 147 11:14:09 -354.489099 15.2568 BFGS: 148 11:14:09 -355.654657 14.9755 BFGS: 149 11:14:10 -356.704560 14.6365 BFGS: 150 11:14:10 -357.676238 14.1847 BFGS: 151 11:14:10 -358.485094 13.6823 BFGS: 152 11:14:10 -359.050542 13.1511 BFGS: 153 11:14:10 -359.549325 12.6076 BFGS: 154 11:14:10 -359.956154 12.0352 BFGS: 155 11:14:10 -360.349001 11.4369 BFGS: 156 11:14:10 -360.747375 10.8177 BFGS: 157 11:14:10 -361.165785 10.1970 BFGS: 158 11:14:10 -361.603517 9.5821 BFGS: 159 11:14:10 -361.868273 18.0686 BFGS: 160 11:14:10 -362.646143 18.4654 BFGS: 161 11:14:10 -364.654503 13.5144 BFGS: 162 11:14:10 -365.630840 8.0501 BFGS: 163 11:14:11 -366.937194 7.0873 BFGS: 164 11:14:11 -368.218119 8.5613 BFGS: 165 11:14:11 -369.427796 9.8944 BFGS: 166 11:14:11 -370.549693 11.0785 BFGS: 167 11:14:11 -371.596887 12.1104 BFGS: 168 11:14:11 -372.591235 12.9667 BFGS: 169 11:14:11 -373.549762 13.6536 BFGS: 170 11:14:11 -374.433097 14.1601 BFGS: 171 11:14:11 -375.228060 14.4925 BFGS: 172 11:14:11 -375.972000 14.6992 BFGS: 173 11:14:11 -376.688916 14.8172 BFGS: 174 11:14:11 -377.394715 14.8682 BFGS: 175 11:14:11 -378.097881 15.0546 BFGS: 176 11:14:11 -378.806335 15.5651 BFGS: 177 11:14:11 -379.524172 16.0036 BFGS: 178 11:14:11 -380.254892 16.3782 BFGS: 179 11:14:11 -381.000784 16.7012 BFGS: 180 11:14:11 -381.762687 16.9746 BFGS: 181 11:14:11 -382.540979 17.2007 BFGS: 182 11:14:11 -383.338324 17.3828 BFGS: 183 11:14:11 -384.155007 17.5216 BFGS: 184 11:14:11 -384.993020 17.6208 BFGS: 185 11:14:11 -385.852634 17.6783 BFGS: 186 11:14:12 -386.735530 17.6944 BFGS: 187 11:14:12 -387.642345 17.6673 BFGS: 188 11:14:12 -388.574154 17.5986 BFGS: 189 11:14:12 -389.534229 17.4753 BFGS: 190 11:14:12 -390.516762 17.3009 BFGS: 191 11:14:12 -391.528215 17.0689 BFGS: 192 11:14:12 -392.563507 16.7657 BFGS: 193 11:14:12 -393.624630 16.3823 BFGS: 194 11:14:12 -394.708210 15.9024 BFGS: 195 11:14:12 -395.806743 15.3119 BFGS: 196 11:14:12 -396.920796 14.5905 BFGS: 197 11:14:12 -398.038235 13.7054 BFGS: 198 11:14:12 -399.153003 12.7930 BFGS: 199 11:14:12 -400.243961 13.4885 BFGS: 200 11:14:12 -401.300675 14.2266 BFGS: 201 11:14:12 -402.193268 14.8997 BFGS: 202 11:14:12 -402.917519 15.4974 BFGS: 203 11:14:12 -403.514664 15.9946 BFGS: 204 11:14:12 -403.997478 16.4093 BFGS: 205 11:14:12 -404.412695 16.6871 BFGS: 206 11:14:12 -404.755504 16.9146 BFGS: 207 11:14:12 -405.083308 16.9653 BFGS: 208 11:14:13 -405.350515 17.0497 BFGS: 209 11:14:13 -405.634961 16.9119 BFGS: 210 11:14:13 -405.881783 16.7902 BFGS: 211 11:14:13 -406.139622 16.5203 BFGS: 212 11:14:13 -406.386636 16.1898 BFGS: 213 11:14:13 -406.617406 15.7955 BFGS: 214 11:14:13 -406.830272 15.3650 BFGS: 215 11:14:13 -407.028038 14.9127 BFGS: 216 11:14:13 -407.213737 14.4420 BFGS: 217 11:14:13 -407.390091 13.9655 BFGS: 218 11:14:13 -407.560341 13.4870 BFGS: 219 11:14:13 -407.729164 13.0184 BFGS: 220 11:14:13 -407.902017 12.5591 BFGS: 221 11:14:13 -408.086979 12.1176 BFGS: 222 11:14:13 -408.293070 11.6991 BFGS: 223 11:14:13 -408.530102 11.3150 BFGS: 224 11:14:13 -408.806749 11.5146 BFGS: 225 11:14:13 -409.132511 12.0371 BFGS: 226 11:14:13 -409.514824 12.5183 BFGS: 227 11:14:13 -409.960315 12.9423 BFGS: 228 11:14:13 -410.475478 13.2851 BFGS: 229 11:14:14 -411.067883 13.5069 BFGS: 230 11:14:14 -411.748459 13.5331 BFGS: 231 11:14:14 -412.405380 13.2885 BFGS: 232 11:14:14 -413.027068 12.7425 BFGS: 233 11:14:14 -413.568041 12.0073 BFGS: 234 11:14:14 -414.058384 11.2204 BFGS: 235 11:14:14 -414.532257 10.4681 BFGS: 236 11:14:14 -414.989527 10.8771 BFGS: 237 11:14:14 -415.419851 11.5280 BFGS: 238 11:14:14 -415.799054 12.2602 BFGS: 239 11:14:14 -416.100256 13.0535 BFGS: 240 11:14:14 -416.296973 13.8890 BFGS: 241 11:14:14 -416.374345 14.4470 BFGS: 242 11:14:14 -416.403174 14.5179 BFGS: 243 11:14:14 -416.444863 14.4730 BFGS: 244 11:14:14 -416.460721 14.3352 BFGS: 245 11:14:14 -416.491602 13.9934 BFGS: 246 11:14:14 -416.519938 13.7341 BFGS: 247 11:14:14 -416.564279 13.4825 BFGS: 248 11:14:14 -416.629173 13.3260 BFGS: 249 11:14:15 -416.756879 13.2164 BFGS: 250 11:14:15 -417.044809 13.1109 BFGS: 251 11:14:15 -417.542505 12.9288 BFGS: 252 11:14:15 -418.227481 12.6400 BFGS: 253 11:14:15 -419.007814 12.2855 BFGS: 254 11:14:15 -419.837648 11.8850 BFGS: 255 11:14:15 -420.720346 11.4521 BFGS: 256 11:14:15 -421.640572 10.9961 BFGS: 257 11:14:15 -422.601824 10.5262 BFGS: 258 11:14:15 -423.574438 10.0483 BFGS: 259 11:14:15 -424.558116 9.5678 BFGS: 260 11:14:15 -425.546285 9.0897 BFGS: 261 11:14:15 -426.529626 8.6166 BFGS: 262 11:14:15 -427.497041 8.1494 BFGS: 263 11:14:15 -428.437961 7.6898 BFGS: 264 11:14:15 -429.342117 7.2398 BFGS: 265 11:14:15 -430.200255 6.8077 BFGS: 266 11:14:15 -431.010048 6.3764 BFGS: 267 11:14:15 -431.759065 5.9578 BFGS: 268 11:14:15 -432.450061 5.5563 BFGS: 269 11:14:15 -433.080964 5.1610 BFGS: 270 11:14:15 -433.658172 4.7817 BFGS: 271 11:14:15 -434.180896 4.4077 BFGS: 272 11:14:16 -434.655407 4.0439 BFGS: 273 11:14:16 -435.083036 3.6915 BFGS: 274 11:14:16 -435.467019 3.3486 BFGS: 275 11:14:16 -435.809706 3.0220 BFGS: 276 11:14:16 -436.113508 2.6992 BFGS: 277 11:14:16 -436.380801 2.3876 BFGS: 278 11:14:16 -436.613736 2.0840 BFGS: 279 11:14:16 -436.813789 1.7918 BFGS: 280 11:14:16 -436.982983 1.5066 BFGS: 281 11:14:16 -437.122531 1.2340 BFGS: 282 11:14:16 -437.234227 0.9662 BFGS: 283 11:14:16 -437.319323 0.7175 BFGS: 284 11:14:16 -437.379268 0.4638 BFGS: 285 11:14:16 -437.414833 0.2402 BFGS: 286 11:14:16 -437.427346 0.3432 BFGS: 287 11:14:16 -437.427880 0.2471 BFGS: 288 11:14:16 -437.428406 0.0419 BFGS: 289 11:14:16 -437.428462 0.0274 BFGS: 290 11:14:16 -437.428492 0.0064 BFGS: 291 11:14:16 -437.428492 0.0024 BFGS: 292 11:14:16 -437.428492 0.0009 BFGS: 293 11:14:16 -437.428492 0.0004 BFGS: 294 11:14:16 -437.428492 0.0000 BFGS: 295 11:14:17 -437.428492 0.0000 BFGS: 296 11:14:17 -437.428492 0.0000 BFGS: 297 11:14:17 -437.428492 0.0000 BFGS: 298 11:14:17 -437.428492 0.0000 BFGS: 299 11:14:17 -437.428492 0.0000 BFGS: 300 11:14:17 -437.428492 0.0000 BFGS: 301 11:14:17 -437.428492 0.0000 BFGS: 302 11:14:17 -437.428492 0.0000 BFGS: 303 11:14:17 -437.428492 0.0000 Minimization converged after 303 steps. Maximum force component: 7.269202456020305e-09 eV/Angstrom Maximum stress component: 2.1968003497101953e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.51160784e-33 3.45897677e-01 2.50000000e-01] [7.54686252e-35 6.54102323e-01 7.50000000e-01] [5.00000000e-01 8.45897677e-01 2.50000000e-01] [5.00000000e-01 1.54102323e-01 7.50000000e-01] [2.41966897e-33 8.63801332e-01 2.50000000e-01] [9.49858755e-34 1.36198668e-01 7.50000000e-01] [5.00000000e-01 3.63801332e-01 2.50000000e-01] [5.00000000e-01 6.36198668e-01 7.50000000e-01] [0.00000000e+00 5.64873138e-01 1.00665421e-01] [9.87462356e-34 4.35126862e-01 6.00665421e-01] [1.57316411e-33 5.64873138e-01 3.99334579e-01] [0.00000000e+00 4.35126862e-01 8.99334579e-01] [5.00000000e-01 6.48731377e-02 1.00665421e-01] [5.00000000e-01 9.35126862e-01 6.00665421e-01] [5.00000000e-01 6.48731377e-02 3.99334579e-01] [5.00000000e-01 9.35126862e-01 8.99334579e-01] [2.70232060e-01 1.04027329e-01 2.50000000e-01] [7.29767940e-01 8.95972671e-01 7.50000000e-01] [7.29767940e-01 1.04027329e-01 2.50000000e-01] [2.70232060e-01 8.95972671e-01 7.50000000e-01] [7.70232060e-01 6.04027329e-01 2.50000000e-01] [2.29767940e-01 3.95972671e-01 7.50000000e-01] [2.29767940e-01 6.04027329e-01 2.50000000e-01] [7.70232060e-01 3.95972671e-01 7.50000000e-01]] cellpar = Cell([[4.854601336299207, 1.1897866441026925e-34, 0.0], [-9.511598528072847e-35, 7.234854359173868, 0.0], [0.0, 0.0, 4.228832908814433]]) forces = [[ 3.21577503e-44 -2.44603091e-09 0.00000000e+00] [-3.21577503e-44 2.44603091e-09 0.00000000e+00] [ 3.21577503e-44 -2.44603091e-09 1.66798048e-30] [-3.21577503e-44 2.44603091e-09 0.00000000e+00] [ 2.96714793e-45 -2.25691644e-10 4.16995120e-31] [-2.96714793e-45 2.25691644e-10 -4.16995120e-31] [ 2.96714793e-45 -2.25691644e-10 8.33990239e-31] [-2.96714793e-45 2.25691644e-10 -8.33990239e-31] [-9.55675566e-44 7.26920246e-09 2.27166744e-09] [ 9.55675566e-44 -7.26920246e-09 2.27166744e-09] [-9.55675566e-44 7.26920246e-09 -2.27166744e-09] [ 9.55675566e-44 -7.26920246e-09 -2.27166744e-09] [-9.55675566e-44 7.26920246e-09 2.27166744e-09] [ 9.55675566e-44 -7.26920246e-09 2.27166744e-09] [-9.55675566e-44 7.26920246e-09 -2.27166744e-09] [ 9.55675566e-44 -7.26920246e-09 -2.27166744e-09] [ 1.67505846e-10 -4.23938302e-10 0.00000000e+00] [-1.67505846e-10 4.23938302e-10 0.00000000e+00] [-1.67505846e-10 -4.23938302e-10 0.00000000e+00] [ 1.67505846e-10 4.23938302e-10 0.00000000e+00] [ 1.67505846e-10 -4.23938302e-10 0.00000000e+00] [-1.67505846e-10 4.23938302e-10 0.00000000e+00] [-1.67505846e-10 -4.23938302e-10 0.00000000e+00] [ 1.67505846e-10 4.23938302e-10 0.00000000e+00]] stress = [-2.19680035e-10 6.46506896e-11 4.08699763e-11 0.00000000e+00 0.00000000e+00 -4.77588489e-45] energy per atom = -18.226187186871957 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0