element(s): ['Cl', 'Na', 'O'] AFLOW prototype label: ABC4_oP24_62_c_c_2cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2047', '0.68020769', '0.85680159', '0.56180741', '0.81904063', '0.68227236', '0.33021049', '0.40676578', '0.9173009', '0.69640937', '0.95464844', '0.42629798', '0.53594486', '0.30220817'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Na', 'O', 'O', 'O'] representative atom coordinates = [[0.56180741 0.25 0.81904063] [0.68227236 0.25 0.33021049] [0.40676578 0.25 0.9173009 ] [0.69640937 0.25 0.95464844] [0.42629798 0.53594486 0.30220817]] spacegroup = 62 cell = [[8.2047, 0, 0], [0, 5.5809, 0], [0, 0, 7.0298]] ========================================= Step Time Energy fmax BFGS: 0 11:13:51 -36.169890 140.9551 BFGS: 1 11:13:51 -100.340620 70.8552 BFGS: 2 11:13:51 -103.963428 142.8482 BFGS: 3 11:13:52 -116.056512 126.6571 BFGS: 4 11:13:52 -148.777519 58.8046 BFGS: 5 11:13:52 -157.263067 44.4517 BFGS: 6 11:13:52 -162.267817 36.2939 BFGS: 7 11:13:52 -165.874197 30.4810 BFGS: 8 11:13:52 -168.793124 25.7238 BFGS: 9 11:13:52 -171.272079 21.6508 BFGS: 10 11:13:52 -173.428926 18.1747 BFGS: 11 11:13:52 -175.341813 15.2586 BFGS: 12 11:13:52 -177.074709 12.8561 BFGS: 13 11:13:52 -178.672049 10.8803 BFGS: 14 11:13:53 -180.168144 9.6738 BFGS: 15 11:13:53 -181.589401 8.6675 BFGS: 16 11:13:53 -182.956410 7.7977 BFGS: 17 11:13:53 -184.285890 7.0367 BFGS: 18 11:13:53 -185.565989 6.9655 BFGS: 19 11:13:53 -186.801528 7.1055 BFGS: 20 11:13:53 -188.005261 7.2395 BFGS: 21 11:13:54 -189.186939 7.3717 BFGS: 22 11:13:54 -190.355313 7.5075 BFGS: 23 11:13:54 -191.514751 7.6335 BFGS: 24 11:13:54 -192.670201 7.7629 BFGS: 25 11:13:54 -193.825363 7.8901 BFGS: 26 11:13:54 -194.981394 8.0200 BFGS: 27 11:13:54 -196.139218 8.1604 BFGS: 28 11:13:54 -197.297486 8.2930 BFGS: 29 11:13:54 -198.457419 8.4276 BFGS: 30 11:13:54 -199.619599 8.5677 BFGS: 31 11:13:54 -200.783046 8.7078 BFGS: 32 11:13:55 -201.949035 8.8591 BFGS: 33 11:13:55 -203.115945 9.0064 BFGS: 34 11:13:55 -204.284275 9.1586 BFGS: 35 11:13:55 -205.453707 9.3138 BFGS: 36 11:13:55 -206.623858 9.4735 BFGS: 37 11:13:55 -207.794815 9.6373 BFGS: 38 11:13:55 -208.964563 9.8051 BFGS: 39 11:13:55 -210.132161 9.9767 BFGS: 40 11:13:55 -211.296683 10.1517 BFGS: 41 11:13:55 -212.457464 10.3325 BFGS: 42 11:13:56 -213.613823 10.5158 BFGS: 43 11:13:56 -214.766167 10.7000 BFGS: 44 11:13:56 -215.914767 10.8863 BFGS: 45 11:13:56 -217.061068 11.0812 BFGS: 46 11:13:56 -218.207794 11.2788 BFGS: 47 11:13:56 -219.357874 11.4738 BFGS: 48 11:13:56 -220.514778 11.6725 BFGS: 49 11:13:56 -221.685044 11.8779 BFGS: 50 11:13:56 -222.875391 12.0884 BFGS: 51 11:13:56 -224.093540 12.3009 BFGS: 52 11:13:56 -225.341582 12.5193 BFGS: 53 11:13:56 -226.627425 12.7507 BFGS: 54 11:13:56 -227.961446 12.9868 BFGS: 55 11:13:56 -229.348919 13.2303 BFGS: 56 11:13:56 -230.797343 13.4804 BFGS: 57 11:13:57 -232.318901 13.7397 BFGS: 58 11:13:57 -233.922966 14.0107 BFGS: 59 11:13:57 -235.622327 14.2923 BFGS: 60 11:13:57 -237.431855 14.5949 BFGS: 61 11:13:57 -239.367140 14.9036 BFGS: 62 11:13:57 -241.449505 15.2212 BFGS: 63 11:13:57 -243.698834 15.5533 BFGS: 64 11:13:57 -246.143229 15.8981 BFGS: 65 11:13:57 -248.807298 16.2549 BFGS: 66 11:13:57 -251.717985 16.6231 BFGS: 67 11:13:57 -254.904660 17.0048 BFGS: 68 11:13:57 -258.385283 17.3771 BFGS: 69 11:13:57 -262.171524 17.7398 BFGS: 70 11:13:57 -266.231794 18.0679 BFGS: 71 11:13:57 -270.461643 18.3239 BFGS: 72 11:13:57 -274.592769 18.4675 BFGS: 73 11:13:58 -278.257847 18.4917 BFGS: 74 11:13:58 -281.238891 18.4186 BFGS: 75 11:13:58 -283.643051 18.3100 BFGS: 76 11:13:58 -285.664720 18.1915 BFGS: 77 11:13:58 -287.440398 18.0655 BFGS: 78 11:13:58 -289.046755 17.9309 BFGS: 79 11:13:58 -290.526017 17.7777 BFGS: 80 11:13:58 -291.908687 17.6350 BFGS: 81 11:13:58 -293.216616 17.4575 BFGS: 82 11:13:58 -294.473956 17.2763 BFGS: 83 11:13:58 -295.697405 17.0911 BFGS: 84 11:13:58 -296.903600 16.9098 BFGS: 85 11:13:58 -298.099046 16.7151 BFGS: 86 11:13:58 -299.291864 16.5292 BFGS: 87 11:13:58 -300.489196 16.3339 BFGS: 88 11:13:58 -301.696136 16.1396 BFGS: 89 11:13:58 -302.916330 15.9427 BFGS: 90 11:13:58 -304.150950 15.7442 BFGS: 91 11:13:59 -305.396720 15.5266 BFGS: 92 11:13:59 -306.650246 15.2977 BFGS: 93 11:13:59 -307.907341 15.0552 BFGS: 94 11:13:59 -309.156654 14.7928 BFGS: 95 11:13:59 -310.370138 14.5064 BFGS: 96 11:13:59 -311.528647 14.2210 BFGS: 97 11:13:59 -312.611858 13.9183 BFGS: 98 11:13:59 -313.610688 13.6240 BFGS: 99 11:13:59 -314.531628 13.3470 BFGS: 100 11:13:59 -315.390726 13.0914 BFGS: 101 11:13:59 -316.208148 12.8532 BFGS: 102 11:13:59 -317.000444 12.6329 BFGS: 103 11:13:59 -317.778497 12.4272 BFGS: 104 11:13:59 -318.548759 12.3507 BFGS: 105 11:13:59 -319.315831 12.6025 BFGS: 106 11:13:59 -320.082507 12.8256 BFGS: 107 11:13:59 -320.849866 13.0175 BFGS: 108 11:13:59 -321.618031 13.1876 BFGS: 109 11:13:59 -322.390369 13.3390 BFGS: 110 11:14:00 -323.159921 13.4747 BFGS: 111 11:14:00 -323.934880 13.5873 BFGS: 112 11:14:00 -324.715312 13.6775 BFGS: 113 11:14:00 -325.501244 13.7556 BFGS: 114 11:14:00 -326.289832 13.8124 BFGS: 115 11:14:00 -327.083592 13.8562 BFGS: 116 11:14:00 -327.882266 13.8821 BFGS: 117 11:14:01 -328.680404 13.9004 BFGS: 118 11:14:01 -329.483904 13.8937 BFGS: 119 11:14:01 -330.291769 13.8809 BFGS: 120 11:14:01 -331.104192 13.8414 BFGS: 121 11:14:01 -331.920154 13.8013 BFGS: 122 11:14:01 -332.739599 13.7330 BFGS: 123 11:14:02 -333.562551 13.6661 BFGS: 124 11:14:02 -334.388935 13.5721 BFGS: 125 11:14:02 -335.219527 13.4812 BFGS: 126 11:14:02 -336.054069 13.3595 BFGS: 127 11:14:02 -336.892370 13.2471 BFGS: 128 11:14:02 -337.735136 13.1038 BFGS: 129 11:14:02 -338.579881 12.9799 BFGS: 130 11:14:02 -339.428989 12.8161 BFGS: 131 11:14:02 -340.282817 12.6742 BFGS: 132 11:14:03 -341.142412 12.4884 BFGS: 133 11:14:03 -342.006623 12.3325 BFGS: 134 11:14:03 -342.877014 12.1327 BFGS: 135 11:14:03 -343.753089 11.9585 BFGS: 136 11:14:03 -344.635574 11.7480 BFGS: 137 11:14:03 -345.521146 11.6017 BFGS: 138 11:14:03 -346.413950 11.4366 BFGS: 139 11:14:03 -347.315789 11.2742 BFGS: 140 11:14:03 -348.224707 11.0917 BFGS: 141 11:14:03 -349.139243 10.9103 BFGS: 142 11:14:03 -350.060639 10.7116 BFGS: 143 11:14:03 -350.987676 10.5107 BFGS: 144 11:14:03 -351.920324 10.2917 BFGS: 145 11:14:03 -352.858684 10.0709 BFGS: 146 11:14:03 -353.801447 9.8307 BFGS: 147 11:14:04 -354.747547 9.5991 BFGS: 148 11:14:04 -355.698942 9.3508 BFGS: 149 11:14:04 -356.652583 9.1002 BFGS: 150 11:14:04 -357.610150 8.8405 BFGS: 151 11:14:04 -358.569125 8.5796 BFGS: 152 11:14:04 -359.530504 8.3267 BFGS: 153 11:14:04 -360.490252 8.2029 BFGS: 154 11:14:04 -361.452419 8.1092 BFGS: 155 11:14:04 -362.416595 8.0471 BFGS: 156 11:14:04 -363.383877 8.0207 BFGS: 157 11:14:05 -364.347206 8.0600 BFGS: 158 11:14:05 -365.306668 8.1459 BFGS: 159 11:14:05 -366.259454 8.2827 BFGS: 160 11:14:05 -367.211969 8.4632 BFGS: 161 11:14:05 -368.168635 8.6978 BFGS: 162 11:14:05 -369.128310 8.9698 BFGS: 163 11:14:05 -370.100667 9.2899 BFGS: 164 11:14:05 -371.097254 9.6442 BFGS: 165 11:14:05 -372.125626 10.0455 BFGS: 166 11:14:05 -373.197888 10.4661 BFGS: 167 11:14:05 -374.333131 11.6446 BFGS: 168 11:14:05 -375.556185 13.3240 BFGS: 169 11:14:05 -376.905067 15.2621 BFGS: 170 11:14:05 -378.450065 17.6830 BFGS: 171 11:14:06 -379.906252 19.9503 BFGS: 172 11:14:06 -381.261443 22.0628 BFGS: 173 11:14:06 -382.602327 23.9194 BFGS: 174 11:14:06 -383.924454 25.6047 BFGS: 175 11:14:06 -385.269114 27.0643 BFGS: 176 11:14:06 -386.620809 28.3273 BFGS: 177 11:14:06 -387.989776 29.3492 BFGS: 178 11:14:06 -389.362760 30.1455 BFGS: 179 11:14:06 -390.741841 30.6837 BFGS: 180 11:14:06 -392.119715 30.9860 BFGS: 181 11:14:06 -393.502299 31.0390 BFGS: 182 11:14:06 -394.894146 30.8709 BFGS: 183 11:14:06 -396.303922 30.5004 BFGS: 184 11:14:06 -397.735352 29.9825 BFGS: 185 11:14:07 -399.198429 29.3196 BFGS: 186 11:14:07 -400.696282 28.5606 BFGS: 187 11:14:07 -402.230851 27.7127 BFGS: 188 11:14:07 -403.801536 26.8008 BFGS: 189 11:14:07 -405.408161 25.8620 BFGS: 190 11:14:07 -407.047053 24.8839 BFGS: 191 11:14:07 -408.695315 25.7963 BFGS: 192 11:14:07 -410.331816 26.6894 BFGS: 193 11:14:07 -411.960012 27.5115 BFGS: 194 11:14:07 -413.584084 28.2588 BFGS: 195 11:14:07 -415.206657 28.9426 BFGS: 196 11:14:07 -416.830281 29.5584 BFGS: 197 11:14:08 -418.455691 30.1049 BFGS: 198 11:14:08 -420.084250 30.5863 BFGS: 199 11:14:08 -421.718739 30.9952 BFGS: 200 11:14:08 -423.358144 31.3200 BFGS: 201 11:14:08 -425.000770 31.5617 BFGS: 202 11:14:08 -426.647649 31.7049 BFGS: 203 11:14:08 -428.297889 31.7344 BFGS: 204 11:14:08 -429.950423 31.6329 BFGS: 205 11:14:08 -431.602770 31.3852 BFGS: 206 11:14:08 -433.254945 30.9725 BFGS: 207 11:14:08 -434.906754 30.3962 BFGS: 208 11:14:08 -436.562816 29.6610 BFGS: 209 11:14:08 -438.228574 28.7918 BFGS: 210 11:14:08 -439.909802 27.8164 BFGS: 211 11:14:08 -441.559639 26.7941 BFGS: 212 11:14:08 -443.133524 25.7725 BFGS: 213 11:14:08 -444.646879 24.7629 BFGS: 214 11:14:09 -446.110331 23.7691 BFGS: 215 11:14:09 -447.527042 22.7941 BFGS: 216 11:14:09 -448.893221 21.8387 BFGS: 217 11:14:09 -450.222331 20.8910 BFGS: 218 11:14:09 -451.517544 19.9508 BFGS: 219 11:14:09 -452.783341 19.0147 BFGS: 220 11:14:09 -454.024446 18.0816 BFGS: 221 11:14:09 -455.244052 17.1517 BFGS: 222 11:14:09 -456.457340 16.2184 BFGS: 223 11:14:09 -457.675369 15.2814 BFGS: 224 11:14:09 -458.919086 15.5078 BFGS: 225 11:14:09 -460.199539 15.8730 BFGS: 226 11:14:09 -461.549148 16.1759 BFGS: 227 11:14:09 -462.993472 16.3993 BFGS: 228 11:14:09 -464.546074 16.5119 BFGS: 229 11:14:09 -466.127633 16.4732 BFGS: 230 11:14:10 -467.622794 16.2603 BFGS: 231 11:14:10 -469.046544 15.8787 BFGS: 232 11:14:10 -470.413570 15.3231 BFGS: 233 11:14:10 -471.733166 14.5944 BFGS: 234 11:14:10 -473.009492 13.7111 BFGS: 235 11:14:10 -474.173478 12.7598 BFGS: 236 11:14:10 -475.208858 11.8237 BFGS: 237 11:14:10 -476.143120 10.9287 BFGS: 238 11:14:10 -476.998247 10.0761 BFGS: 239 11:14:10 -477.788954 9.2581 BFGS: 240 11:14:10 -478.522876 8.4697 BFGS: 241 11:14:10 -479.204242 7.6990 BFGS: 242 11:14:10 -479.833354 6.9380 BFGS: 243 11:14:10 -480.408424 6.3247 BFGS: 244 11:14:10 -480.930370 6.4241 BFGS: 245 11:14:10 -481.400343 6.4381 BFGS: 246 11:14:11 -481.821851 6.5075 BFGS: 247 11:14:11 -482.206324 7.8845 BFGS: 248 11:14:11 -482.570058 9.1496 BFGS: 249 11:14:11 -482.939123 10.2119 BFGS: 250 11:14:11 -483.290975 10.6955 BFGS: 251 11:14:11 -483.548656 10.5948 BFGS: 252 11:14:11 -483.769115 10.1696 BFGS: 253 11:14:11 -483.967761 9.6523 BFGS: 254 11:14:11 -484.151980 9.0674 BFGS: 255 11:14:11 -484.326875 8.5181 BFGS: 256 11:14:11 -484.501778 7.9475 BFGS: 257 11:14:11 -484.688052 7.4013 BFGS: 258 11:14:11 -484.898411 6.7969 BFGS: 259 11:14:11 -485.147728 6.1271 BFGS: 260 11:14:11 -485.450448 5.5550 BFGS: 261 11:14:11 -485.699609 4.7347 BFGS: 262 11:14:11 -485.906456 3.6744 BFGS: 263 11:14:11 -486.012135 3.5047 BFGS: 264 11:14:12 -486.113470 3.5328 BFGS: 265 11:14:12 -486.183644 3.1548 BFGS: 266 11:14:12 -486.369947 3.1922 BFGS: 267 11:14:12 -486.467645 3.2689 BFGS: 268 11:14:12 -486.504278 3.2741 BFGS: 269 11:14:12 -486.599777 3.4868 BFGS: 270 11:14:12 -486.627163 3.4349 BFGS: 271 11:14:12 -486.789049 2.3020 BFGS: 272 11:14:12 -486.878936 1.7852 BFGS: 273 11:14:12 -486.957049 1.1059 BFGS: 274 11:14:12 -486.982784 1.1489 BFGS: 275 11:14:12 -486.986885 1.2177 BFGS: 276 11:14:12 -486.987385 1.2360 BFGS: 277 11:14:12 -486.987635 1.2427 BFGS: 278 11:14:12 -486.988108 1.2480 BFGS: 279 11:14:12 -486.989185 1.2447 BFGS: 280 11:14:12 -486.991731 1.2077 BFGS: 281 11:14:13 -486.996713 1.0816 BFGS: 282 11:14:13 -487.004321 0.8008 BFGS: 283 11:14:13 -487.011252 0.4389 BFGS: 284 11:14:13 -487.014569 0.2396 BFGS: 285 11:14:13 -487.015338 0.2392 BFGS: 286 11:14:13 -487.015495 0.2152 BFGS: 287 11:14:13 -487.015558 0.2227 BFGS: 288 11:14:13 -487.015610 0.2412 BFGS: 289 11:14:13 -487.015701 0.2610 BFGS: 290 11:14:13 -487.015905 0.2809 BFGS: 291 11:14:13 -487.016347 0.2880 BFGS: 292 11:14:13 -487.017110 0.2624 BFGS: 293 11:14:13 -487.017889 0.1535 BFGS: 294 11:14:13 -487.018238 0.0788 BFGS: 295 11:14:13 -487.018342 0.0632 BFGS: 296 11:14:13 -487.018368 0.0610 BFGS: 297 11:14:13 -487.018452 0.0710 BFGS: 298 11:14:14 -487.018525 0.0839 BFGS: 299 11:14:14 -487.018795 0.1029 BFGS: 300 11:14:14 -487.019099 0.0914 BFGS: 301 11:14:14 -487.019312 0.0585 BFGS: 302 11:14:14 -487.019436 0.0060 BFGS: 303 11:14:14 -487.019438 0.0008 BFGS: 304 11:14:14 -487.019438 0.0001 BFGS: 305 11:14:14 -487.019438 0.0000 BFGS: 306 11:14:14 -487.019438 0.0000 BFGS: 307 11:14:14 -487.019438 0.0000 BFGS: 308 11:14:14 -487.019438 0.0000 BFGS: 309 11:14:14 -487.019438 0.0000 BFGS: 310 11:14:14 -487.019438 0.0000 BFGS: 311 11:14:14 -487.019438 0.0000 BFGS: 312 11:14:14 -487.019438 0.0000 Minimization converged after 312 steps. Maximum force component: 1.1507529704293827e-08 eV/Angstrom Maximum stress component: 4.81193119783857e-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 = [[0.59237748 0.25 0.688101 ] [0.90762252 0.75 0.188101 ] [0.40762252 0.75 0.311899 ] [0.09237748 0.25 0.811899 ] [0.62151437 0.25 0.17596618] [0.87848563 0.75 0.67596618] [0.37848563 0.75 0.82403382] [0.12151437 0.25 0.32403382] [0.32717778 0.25 0.94360843] [0.17282222 0.75 0.44360843] [0.67282222 0.75 0.05639157] [0.82717778 0.25 0.55639157] [0.83127545 0.25 0.81411655] [0.66872455 0.75 0.31411655] [0.16872455 0.75 0.18588345] [0.33127545 0.25 0.68588345] [0.41514066 0.41161471 0.4934426 ] [0.08485934 0.58838529 0.9934426 ] [0.58485934 0.91161471 0.5065574 ] [0.91514066 0.08838529 0.0065574 ] [0.58485934 0.58838529 0.5065574 ] [0.91514066 0.41161471 0.0065574 ] [0.41514066 0.08838529 0.4934426 ] [0.08485934 0.91161471 0.9934426 ]] cellpar = Cell([[6.390454244506415, -4.819386004536949e-34, 0.0], [-1.6372377060102767e-34, 4.153459539350139, 0.0], [0.0, 0.0, 5.1561433828938545]]) forces = [[ 4.02866690e-09 1.63825093e-30 -8.97522626e-10] [-4.02866690e-09 -1.22868819e-30 -8.97522626e-10] [-4.02866690e-09 -1.63825093e-30 8.97522626e-10] [ 4.02866690e-09 -3.03823486e-43 8.97522626e-10] [-2.95921623e-09 1.31060074e-29 8.59816347e-09] [ 2.95921623e-09 -2.23170447e-43 8.59816347e-09] [ 2.95921623e-09 6.55300370e-29 -8.59816347e-09] [-2.95921623e-09 1.31060074e-29 -8.59816347e-09] [-3.92741674e-09 -9.82950556e-30 2.28526356e-09] [ 3.92741674e-09 3.27650185e-30 2.28526356e-09] [ 3.92741674e-09 3.27650185e-30 -2.28526356e-09] [-3.92741674e-09 -3.27650185e-30 -2.28526356e-09] [ 2.64048204e-09 -1.31060074e-29 2.21937345e-09] [-2.64048204e-09 6.55300370e-30 2.21937345e-09] [-2.64048204e-09 -1.96590111e-29 -2.21937345e-09] [ 2.64048204e-09 6.55300370e-30 -2.21937345e-09] [-3.84831847e-09 1.15075297e-08 -1.74456034e-10] [ 3.84831847e-09 -1.15075297e-08 -1.74456034e-10] [ 3.84831847e-09 1.15075297e-08 1.74456034e-10] [-3.84831847e-09 -1.15075297e-08 1.74456034e-10] [ 3.84831847e-09 -1.15075297e-08 1.74456034e-10] [-3.84831847e-09 1.15075297e-08 1.74456034e-10] [-3.84831847e-09 -1.15075297e-08 -1.74456034e-10] [ 3.84831847e-09 1.15075297e-08 -1.74456034e-10]] stress = [ 3.36199315e-10 -3.10582128e-10 4.81193120e-10 0.00000000e+00 0.00000000e+00 -1.18882714e-31] energy per atom = -20.292476567909905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0