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 20:02:59 -36.169890 140.955149 BFGS: 1 20:02:59 -100.340620 70.855169 BFGS: 2 20:03:00 -103.963428 142.848169 BFGS: 3 20:03:00 -116.056512 126.657149 BFGS: 4 20:03:00 -148.777519 58.804618 BFGS: 5 20:03:01 -157.263067 44.451725 BFGS: 6 20:03:01 -162.267817 36.293929 BFGS: 7 20:03:01 -165.874197 30.480984 BFGS: 8 20:03:02 -168.793124 25.723833 BFGS: 9 20:03:02 -171.272079 21.650808 BFGS: 10 20:03:02 -173.428926 18.174651 BFGS: 11 20:03:03 -175.341813 15.258602 BFGS: 12 20:03:03 -177.074709 12.856088 BFGS: 13 20:03:04 -178.672049 10.880317 BFGS: 14 20:03:04 -180.168144 9.673757 BFGS: 15 20:03:05 -181.589401 8.667488 BFGS: 16 20:03:05 -182.956410 7.797694 BFGS: 17 20:03:06 -184.285890 7.036651 BFGS: 18 20:03:07 -185.565989 6.965463 BFGS: 19 20:03:07 -186.801528 7.105511 BFGS: 20 20:03:07 -188.005261 7.239534 BFGS: 21 20:03:08 -189.186939 7.371661 BFGS: 22 20:03:08 -190.355313 7.507507 BFGS: 23 20:03:08 -191.514751 7.633461 BFGS: 24 20:03:08 -192.670201 7.762864 BFGS: 25 20:03:08 -193.825363 7.890087 BFGS: 26 20:03:08 -194.981394 8.020046 BFGS: 27 20:03:08 -196.139218 8.160446 BFGS: 28 20:03:08 -197.297486 8.292970 BFGS: 29 20:03:08 -198.457419 8.427645 BFGS: 30 20:03:09 -199.619599 8.567657 BFGS: 31 20:03:09 -200.783046 8.707805 BFGS: 32 20:03:09 -201.949035 8.859105 BFGS: 33 20:03:09 -203.115945 9.006357 BFGS: 34 20:03:10 -204.284275 9.158628 BFGS: 35 20:03:10 -205.453707 9.313765 BFGS: 36 20:03:10 -206.623858 9.473510 BFGS: 37 20:03:10 -207.794815 9.637336 BFGS: 38 20:03:10 -208.964563 9.805125 BFGS: 39 20:03:10 -210.132161 9.976675 BFGS: 40 20:03:10 -211.296683 10.151713 BFGS: 41 20:03:11 -212.457464 10.332480 BFGS: 42 20:03:11 -213.613823 10.515841 BFGS: 43 20:03:11 -214.766167 10.699991 BFGS: 44 20:03:11 -215.914767 10.886303 BFGS: 45 20:03:11 -217.061068 11.081158 BFGS: 46 20:03:11 -218.207794 11.278791 BFGS: 47 20:03:12 -219.357874 11.473840 BFGS: 48 20:03:12 -220.514778 11.672548 BFGS: 49 20:03:12 -221.685044 11.877925 BFGS: 50 20:03:13 -222.875391 12.088427 BFGS: 51 20:03:13 -224.093540 12.300890 BFGS: 52 20:03:14 -225.341582 12.519325 BFGS: 53 20:03:14 -226.627425 12.750748 BFGS: 54 20:03:15 -227.961446 12.986790 BFGS: 55 20:03:15 -229.348919 13.230296 BFGS: 56 20:03:16 -230.797343 13.480382 BFGS: 57 20:03:16 -232.318901 13.739729 BFGS: 58 20:03:16 -233.922966 14.010739 BFGS: 59 20:03:17 -235.622327 14.292338 BFGS: 60 20:03:17 -237.431855 14.594875 BFGS: 61 20:03:17 -239.367140 14.903637 BFGS: 62 20:03:18 -241.449505 15.221162 BFGS: 63 20:03:18 -243.698834 15.553331 BFGS: 64 20:03:18 -246.143229 15.898075 BFGS: 65 20:03:19 -248.807298 16.254927 BFGS: 66 20:03:19 -251.717985 16.623088 BFGS: 67 20:03:19 -254.904660 17.004810 BFGS: 68 20:03:20 -258.385283 17.377051 BFGS: 69 20:03:20 -262.171524 17.739790 BFGS: 70 20:03:20 -266.231794 18.067859 BFGS: 71 20:03:20 -270.461643 18.323924 BFGS: 72 20:03:20 -274.592769 18.467454 BFGS: 73 20:03:20 -278.257847 18.491685 BFGS: 74 20:03:21 -281.238891 18.418572 BFGS: 75 20:03:21 -283.643051 18.310032 BFGS: 76 20:03:22 -285.664720 18.191528 BFGS: 77 20:03:22 -287.440398 18.065482 BFGS: 78 20:03:23 -289.046755 17.930894 BFGS: 79 20:03:23 -290.526017 17.777690 BFGS: 80 20:03:24 -291.908687 17.634975 BFGS: 81 20:03:24 -293.216616 17.457456 BFGS: 82 20:03:25 -294.473956 17.276334 BFGS: 83 20:03:25 -295.697405 17.091057 BFGS: 84 20:03:25 -296.903600 16.909842 BFGS: 85 20:03:26 -298.099046 16.715123 BFGS: 86 20:03:26 -299.291864 16.529164 BFGS: 87 20:03:26 -300.489196 16.333855 BFGS: 88 20:03:26 -301.696136 16.139569 BFGS: 89 20:03:26 -302.916330 15.942712 BFGS: 90 20:03:26 -304.150950 15.744222 BFGS: 91 20:03:27 -305.396720 15.526579 BFGS: 92 20:03:27 -306.650246 15.297663 BFGS: 93 20:03:28 -307.907341 15.055243 BFGS: 94 20:03:28 -309.156654 14.792803 BFGS: 95 20:03:28 -310.370138 14.506400 BFGS: 96 20:03:29 -311.528647 14.220977 BFGS: 97 20:03:29 -312.611858 13.918293 BFGS: 98 20:03:30 -313.610688 13.624036 BFGS: 99 20:03:31 -314.531628 13.346984 BFGS: 100 20:03:31 -315.390726 13.091443 BFGS: 101 20:03:32 -316.208148 12.853207 BFGS: 102 20:03:32 -317.000444 12.632879 BFGS: 103 20:03:32 -317.778497 12.427168 BFGS: 104 20:03:33 -318.548759 12.350653 BFGS: 105 20:03:33 -319.315831 12.602546 BFGS: 106 20:03:33 -320.082507 12.825561 BFGS: 107 20:03:34 -320.849866 13.017458 BFGS: 108 20:03:34 -321.618031 13.187635 BFGS: 109 20:03:34 -322.390369 13.339026 BFGS: 110 20:03:35 -323.159921 13.474667 BFGS: 111 20:03:35 -323.934880 13.587330 BFGS: 112 20:03:35 -324.715312 13.677464 BFGS: 113 20:03:35 -325.501244 13.755620 BFGS: 114 20:03:35 -326.289832 13.812413 BFGS: 115 20:03:36 -327.083592 13.856230 BFGS: 116 20:03:36 -327.882266 13.882079 BFGS: 117 20:03:36 -328.680404 13.900438 BFGS: 118 20:03:36 -329.483904 13.893657 BFGS: 119 20:03:36 -330.291769 13.880872 BFGS: 120 20:03:37 -331.104192 13.841385 BFGS: 121 20:03:37 -331.920154 13.801295 BFGS: 122 20:03:37 -332.739599 13.732976 BFGS: 123 20:03:37 -333.562551 13.666139 BFGS: 124 20:03:38 -334.388935 13.572148 BFGS: 125 20:03:38 -335.219527 13.481227 BFGS: 126 20:03:38 -336.054069 13.359476 BFGS: 127 20:03:38 -336.892370 13.247054 BFGS: 128 20:03:39 -337.735136 13.103768 BFGS: 129 20:03:39 -338.579881 12.979908 BFGS: 130 20:03:39 -339.428989 12.816123 BFGS: 131 20:03:40 -340.282817 12.674238 BFGS: 132 20:03:40 -341.142412 12.488396 BFGS: 133 20:03:40 -342.006623 12.332453 BFGS: 134 20:03:40 -342.877014 12.132700 BFGS: 135 20:03:40 -343.753089 11.958530 BFGS: 136 20:03:40 -344.635574 11.747996 BFGS: 137 20:03:40 -345.521146 11.601749 BFGS: 138 20:03:40 -346.413950 11.436597 BFGS: 139 20:03:40 -347.315789 11.274200 BFGS: 140 20:03:40 -348.224707 11.091673 BFGS: 141 20:03:40 -349.139243 10.910344 BFGS: 142 20:03:40 -350.060639 10.711583 BFGS: 143 20:03:41 -350.987676 10.510681 BFGS: 144 20:03:41 -351.920324 10.291707 BFGS: 145 20:03:41 -352.858684 10.070884 BFGS: 146 20:03:41 -353.801447 9.830734 BFGS: 147 20:03:41 -354.747547 9.599097 BFGS: 148 20:03:41 -355.698942 9.350820 BFGS: 149 20:03:41 -356.652583 9.100169 BFGS: 150 20:03:41 -357.610150 8.840458 BFGS: 151 20:03:41 -358.569125 8.579642 BFGS: 152 20:03:41 -359.530504 8.326749 BFGS: 153 20:03:41 -360.490252 8.202940 BFGS: 154 20:03:41 -361.452419 8.109214 BFGS: 155 20:03:41 -362.416595 8.047098 BFGS: 156 20:03:41 -363.383877 8.020655 BFGS: 157 20:03:41 -364.347206 8.059982 BFGS: 158 20:03:41 -365.306668 8.145905 BFGS: 159 20:03:41 -366.259454 8.282693 BFGS: 160 20:03:41 -367.211969 8.463194 BFGS: 161 20:03:41 -368.168635 8.697847 BFGS: 162 20:03:41 -369.128310 8.969849 BFGS: 163 20:03:41 -370.100667 9.289854 BFGS: 164 20:03:41 -371.097254 9.644215 BFGS: 165 20:03:41 -372.125626 10.045491 BFGS: 166 20:03:41 -373.197888 10.466087 BFGS: 167 20:03:41 -374.333131 11.644596 BFGS: 168 20:03:42 -375.556185 13.324046 BFGS: 169 20:03:42 -376.905067 15.262081 BFGS: 170 20:03:42 -378.450065 17.682998 BFGS: 171 20:03:42 -379.906252 19.950314 BFGS: 172 20:03:42 -381.261443 22.062775 BFGS: 173 20:03:42 -382.602327 23.919392 BFGS: 174 20:03:42 -383.924454 25.604666 BFGS: 175 20:03:42 -385.269114 27.064284 BFGS: 176 20:03:42 -386.620809 28.327334 BFGS: 177 20:03:42 -387.989776 29.349218 BFGS: 178 20:03:43 -389.362760 30.145548 BFGS: 179 20:03:43 -390.741841 30.683679 BFGS: 180 20:03:43 -392.119714 30.985959 BFGS: 181 20:03:43 -393.502298 31.038989 BFGS: 182 20:03:43 -394.894145 30.870882 BFGS: 183 20:03:43 -396.303922 30.500442 BFGS: 184 20:03:43 -397.735352 29.982497 BFGS: 185 20:03:43 -399.198429 29.319568 BFGS: 186 20:03:43 -400.696282 28.560648 BFGS: 187 20:03:43 -402.230850 27.712745 BFGS: 188 20:03:43 -403.801535 26.800763 BFGS: 189 20:03:44 -405.408160 25.862050 BFGS: 190 20:03:44 -407.047053 24.883895 BFGS: 191 20:03:44 -408.695314 25.796342 BFGS: 192 20:03:44 -410.331816 26.689446 BFGS: 193 20:03:44 -411.960011 27.511462 BFGS: 194 20:03:44 -413.584083 28.258794 BFGS: 195 20:03:44 -415.206656 28.942596 BFGS: 196 20:03:44 -416.830281 29.558399 BFGS: 197 20:03:44 -418.455691 30.104869 BFGS: 198 20:03:44 -420.084250 30.586339 BFGS: 199 20:03:44 -421.718739 30.995214 BFGS: 200 20:03:45 -423.358144 31.320012 BFGS: 201 20:03:45 -425.000770 31.561707 BFGS: 202 20:03:45 -426.647648 31.704884 BFGS: 203 20:03:45 -428.297889 31.734415 BFGS: 204 20:03:45 -429.950423 31.632905 BFGS: 205 20:03:45 -431.602770 31.385234 BFGS: 206 20:03:45 -433.254945 30.972495 BFGS: 207 20:03:45 -434.906754 30.396181 BFGS: 208 20:03:45 -436.562816 29.661000 BFGS: 209 20:03:45 -438.228573 28.791802 BFGS: 210 20:03:45 -439.909801 27.816445 BFGS: 211 20:03:46 -441.559639 26.794109 BFGS: 212 20:03:46 -443.133524 25.772456 BFGS: 213 20:03:46 -444.646879 24.762934 BFGS: 214 20:03:46 -446.110331 23.769148 BFGS: 215 20:03:46 -447.527041 22.794127 BFGS: 216 20:03:46 -448.893221 21.838652 BFGS: 217 20:03:46 -450.222331 20.891036 BFGS: 218 20:03:46 -451.517544 19.950752 BFGS: 219 20:03:46 -452.783341 19.014716 BFGS: 220 20:03:47 -454.024446 18.081625 BFGS: 221 20:03:47 -455.244052 17.151750 BFGS: 222 20:03:47 -456.457339 16.218379 BFGS: 223 20:03:47 -457.675368 15.281397 BFGS: 224 20:03:48 -458.919085 15.507809 BFGS: 225 20:03:48 -460.199538 15.872970 BFGS: 226 20:03:48 -461.549148 16.175938 BFGS: 227 20:03:48 -462.993471 16.399349 BFGS: 228 20:03:48 -464.546074 16.511881 BFGS: 229 20:03:48 -466.127633 16.473185 BFGS: 230 20:03:48 -467.622794 16.260339 BFGS: 231 20:03:48 -469.046544 15.878661 BFGS: 232 20:03:48 -470.413570 15.323071 BFGS: 233 20:03:48 -471.733166 14.594410 BFGS: 234 20:03:48 -473.009492 13.711139 BFGS: 235 20:03:48 -474.173478 12.759761 BFGS: 236 20:03:48 -475.208858 11.823747 BFGS: 237 20:03:48 -476.143120 10.928732 BFGS: 238 20:03:48 -476.998247 10.076136 BFGS: 239 20:03:48 -477.788954 9.258132 BFGS: 240 20:03:48 -478.522876 8.469695 BFGS: 241 20:03:48 -479.204242 7.698956 BFGS: 242 20:03:48 -479.833354 6.937999 BFGS: 243 20:03:48 -480.408424 6.324696 BFGS: 244 20:03:48 -480.930370 6.424085 BFGS: 245 20:03:48 -481.400344 6.438078 BFGS: 246 20:03:48 -481.821851 6.507475 BFGS: 247 20:03:48 -482.206324 7.884485 BFGS: 248 20:03:49 -482.570059 9.149647 BFGS: 249 20:03:49 -482.939124 10.211895 BFGS: 250 20:03:49 -483.290975 10.695541 BFGS: 251 20:03:49 -483.548657 10.594789 BFGS: 252 20:03:49 -483.769115 10.169600 BFGS: 253 20:03:49 -483.967762 9.652258 BFGS: 254 20:03:49 -484.151980 9.067371 BFGS: 255 20:03:49 -484.326876 8.518088 BFGS: 256 20:03:49 -484.501778 7.947483 BFGS: 257 20:03:49 -484.688053 7.401254 BFGS: 258 20:03:49 -484.898412 6.796924 BFGS: 259 20:03:49 -485.147729 6.127056 BFGS: 260 20:03:49 -485.450449 5.554956 BFGS: 261 20:03:49 -485.699610 4.734693 BFGS: 262 20:03:49 -485.906456 3.674434 BFGS: 263 20:03:49 -486.012136 3.504692 BFGS: 264 20:03:49 -486.113470 3.532801 BFGS: 265 20:03:49 -486.183645 3.154753 BFGS: 266 20:03:49 -486.369948 3.192214 BFGS: 267 20:03:49 -486.467645 3.268898 BFGS: 268 20:03:49 -486.504278 3.274137 BFGS: 269 20:03:50 -486.599777 3.486762 BFGS: 270 20:03:50 -486.627163 3.434908 BFGS: 271 20:03:50 -486.789050 2.301954 BFGS: 272 20:03:51 -486.878937 1.785148 BFGS: 273 20:03:51 -486.957050 1.105845 BFGS: 274 20:03:51 -486.982785 1.148908 BFGS: 275 20:03:51 -486.986885 1.217696 BFGS: 276 20:03:51 -486.987386 1.236014 BFGS: 277 20:03:51 -486.987636 1.242663 BFGS: 278 20:03:51 -486.988109 1.248028 BFGS: 279 20:03:51 -486.989185 1.244693 BFGS: 280 20:03:51 -486.991732 1.207692 BFGS: 281 20:03:51 -486.996714 1.081625 BFGS: 282 20:03:52 -487.004322 0.800761 BFGS: 283 20:03:52 -487.011252 0.438888 BFGS: 284 20:03:52 -487.014569 0.239635 BFGS: 285 20:03:52 -487.015338 0.239174 BFGS: 286 20:03:52 -487.015495 0.215174 BFGS: 287 20:03:52 -487.015558 0.222704 BFGS: 288 20:03:52 -487.015610 0.241237 BFGS: 289 20:03:52 -487.015701 0.261015 BFGS: 290 20:03:52 -487.015905 0.280941 BFGS: 291 20:03:52 -487.016347 0.288021 BFGS: 292 20:03:52 -487.017110 0.262390 BFGS: 293 20:03:52 -487.017889 0.153512 BFGS: 294 20:03:52 -487.018238 0.078815 BFGS: 295 20:03:52 -487.018342 0.063229 BFGS: 296 20:03:52 -487.018368 0.060980 BFGS: 297 20:03:52 -487.018452 0.070992 BFGS: 298 20:03:52 -487.018525 0.083932 BFGS: 299 20:03:53 -487.018795 0.102947 BFGS: 300 20:03:53 -487.019099 0.091422 BFGS: 301 20:03:53 -487.019312 0.058457 BFGS: 302 20:03:53 -487.019436 0.005952 BFGS: 303 20:03:53 -487.019438 0.000826 BFGS: 304 20:03:53 -487.019438 0.000088 BFGS: 305 20:03:53 -487.019438 0.000022 BFGS: 306 20:03:53 -487.019438 0.000005 BFGS: 307 20:03:53 -487.019438 0.000001 BFGS: 308 20:03:53 -487.019438 0.000000 BFGS: 309 20:03:53 -487.019438 0.000000 BFGS: 310 20:03:53 -487.019438 0.000000 BFGS: 311 20:03:53 -487.019438 0.000000 BFGS: 312 20:03:53 -487.019438 0.000000 Minimization converged after 312 steps. Maximum force component: 1.15070306190931e-08 eV/Angstrom Maximum stress component: 4.81197033723513e-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, 3.854020643230765e-36, 0.0], [-4.1267251516706707e-35, 4.153459539350141, 0.0], [0.0, 0.0, 5.156143382893853]]) forces = [[ 4.02840060e-09 2.42948912e-45 -8.97650928e-10] [-4.02840060e-09 -2.42948912e-45 -8.97650928e-10] [-4.02840060e-09 -2.42948912e-45 8.97650928e-10] [ 4.02840060e-09 1.31060074e-29 8.97650928e-10] [-2.95909585e-09 -3.27650185e-30 8.59779248e-09] [ 2.95909585e-09 1.78460185e-45 8.59779248e-09] [ 2.95909585e-09 1.78460185e-45 -8.59779248e-09] [-2.95909585e-09 3.27650185e-30 -8.59779248e-09] [-3.92730708e-09 -2.36852061e-45 2.28488724e-09] [ 3.92730708e-09 2.36852061e-45 2.28488724e-09] [ 3.92730708e-09 8.19125463e-31 -2.28488724e-09] [-3.92730708e-09 -1.02390683e-31 -2.28488724e-09] [ 2.64020818e-09 1.59228381e-45 2.21894910e-09] [-2.64020818e-09 -1.31060074e-29 2.21894910e-09] [-2.64020818e-09 -1.31060074e-29 -2.21894910e-09] [ 2.64020818e-09 1.59228381e-45 -2.21894910e-09] [-3.84784560e-09 1.15070306e-08 -1.74424403e-10] [ 3.84784560e-09 -1.15070306e-08 -1.74424403e-10] [ 3.84784560e-09 1.15070306e-08 1.74424403e-10] [-3.84784560e-09 -1.15070306e-08 1.74424403e-10] [ 3.84784560e-09 -1.15070306e-08 1.74424403e-10] [-3.84784560e-09 1.15070306e-08 1.74424403e-10] [-3.84784560e-09 -1.15070306e-08 -1.74424403e-10] [ 3.84784560e-09 1.15070306e-08 -1.74424403e-10]] stress = [ 3.36215521e-10 -3.10535052e-10 4.81197034e-10 0.00000000e+00 0.00000000e+00 4.66369645e-45] energy per atom = -20.292476567909922 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0