element(s): ['N', 'O'] AFLOW prototype label: AB2_mP12_14_e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1702', '0.79013646', '1.1027195', '118.0594', '0.84074191', '0.99737673', '0.97999436', '0.72168077', '0.80976473', '0.86474368', '0.79935321', '0.18189153', '0.075242071'] Parameter values for parameter set 1: ['7.1001', '0.70591963', '0.96874692', '128.6149', '0.14623711', '0.99733928', '0.15927647', '0.16074547', '0.81527737', '0.28245846', '0.27851442', '0.17611624', '0.19687085'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O', 'O'] representative atom coordinates = [[0.88075319 0.99737673 0.86074755] [0.99219341 0.80976473 0.85693709] [0.64886907 0.18189153 0.72411114]] spacegroup = 14 cell = [[6.6985, 0, 0], [0, 4.8753, 0], [-9.4340156494458, 0, 5.5307217626647]] ========================================= Step Time Energy fmax BFGS: 0 13:31:05 5.862498 178.0403 BFGS: 1 13:31:05 -55.689726 62.1958 BFGS: 2 13:31:05 -63.401246 61.0223 BFGS: 3 13:31:05 -69.942395 67.0485 BFGS: 4 13:31:05 -82.007557 30.6390 BFGS: 5 13:31:05 -83.670288 17.8568 BFGS: 6 13:31:05 -84.551709 9.0760 BFGS: 7 13:31:05 -84.857138 3.8600 BFGS: 8 13:31:06 -84.980053 1.6600 BFGS: 9 13:31:06 -85.068277 3.0589 BFGS: 10 13:31:06 -85.221931 4.3788 BFGS: 11 13:31:06 -85.379413 5.4104 BFGS: 12 13:31:06 -85.538016 6.3656 BFGS: 13 13:31:06 -85.699743 7.2286 BFGS: 14 13:31:06 -85.866232 8.0026 BFGS: 15 13:31:07 -86.039074 8.6928 BFGS: 16 13:31:07 -86.219914 9.3035 BFGS: 17 13:31:07 -86.410535 9.8384 BFGS: 18 13:31:07 -86.613392 10.2925 BFGS: 19 13:31:07 -86.830335 10.6814 BFGS: 20 13:31:07 -87.063976 10.9969 BFGS: 21 13:31:07 -87.317937 11.2425 BFGS: 22 13:31:07 -87.597216 11.4099 BFGS: 23 13:31:07 -87.907756 11.4962 BFGS: 24 13:31:07 -88.257895 11.4939 BFGS: 25 13:31:08 -88.659346 11.3816 BFGS: 26 13:31:08 -89.125992 11.1595 BFGS: 27 13:31:08 -89.679086 10.7947 BFGS: 28 13:31:08 -90.349245 10.2747 BFGS: 29 13:31:08 -91.176634 10.0041 BFGS: 30 13:31:08 -92.216671 10.3255 BFGS: 31 13:31:08 -93.544412 10.6786 BFGS: 32 13:31:08 -95.272524 11.1043 BFGS: 33 13:31:08 -97.555449 11.6736 BFGS: 34 13:31:08 -100.572891 12.4891 BFGS: 35 13:31:08 -103.996789 13.5360 BFGS: 36 13:31:09 -107.897751 14.8329 BFGS: 37 13:31:09 -112.359279 16.2484 BFGS: 38 13:31:09 -117.354566 17.2729 BFGS: 39 13:31:09 -122.544282 16.5151 BFGS: 40 13:31:09 -127.130284 10.5864 BFGS: 41 13:31:09 -129.758065 6.5319 BFGS: 42 13:31:09 -131.598129 8.3671 BFGS: 43 13:31:09 -133.421470 10.4687 BFGS: 44 13:31:09 -135.420656 11.0680 BFGS: 45 13:31:10 -137.318389 12.2603 BFGS: 46 13:31:10 -139.367682 13.4616 BFGS: 47 13:31:10 -141.318128 14.3110 BFGS: 48 13:31:10 -143.426180 15.1747 BFGS: 49 13:31:10 -145.528869 15.7910 BFGS: 50 13:31:10 -147.445032 16.0834 BFGS: 51 13:31:10 -149.385344 16.1964 BFGS: 52 13:31:10 -151.124733 16.0918 BFGS: 53 13:31:11 -152.869563 15.7388 BFGS: 54 13:31:11 -154.458702 15.2525 BFGS: 55 13:31:11 -156.026476 14.5834 BFGS: 56 13:31:11 -157.575952 13.8054 BFGS: 57 13:31:11 -159.163986 12.8889 BFGS: 58 13:31:11 -160.823962 13.3060 BFGS: 59 13:31:11 -162.606183 13.9490 BFGS: 60 13:31:12 -164.402321 14.5917 BFGS: 61 13:31:12 -166.184888 15.1990 BFGS: 62 13:31:12 -167.944369 15.7739 BFGS: 63 13:31:12 -169.699120 16.3360 BFGS: 64 13:31:13 -171.477840 16.8945 BFGS: 65 13:31:13 -173.310363 17.4606 BFGS: 66 13:31:13 -175.224783 18.0305 BFGS: 67 13:31:13 -177.248707 18.6074 BFGS: 68 13:31:13 -179.402275 19.1765 BFGS: 69 13:31:14 -181.689829 19.7415 BFGS: 70 13:31:14 -184.112555 20.3019 BFGS: 71 13:31:14 -186.672942 21.9566 BFGS: 72 13:31:14 -189.353067 23.6966 BFGS: 73 13:31:14 -192.147398 25.2817 BFGS: 74 13:31:14 -195.017574 26.5918 BFGS: 75 13:31:15 -197.952685 27.2430 BFGS: 76 13:31:15 -200.922603 27.1305 BFGS: 77 13:31:15 -203.828679 25.6996 BFGS: 78 13:31:15 -206.326533 22.6760 BFGS: 79 13:31:15 -207.502612 20.6554 BFGS: 80 13:31:16 -207.915783 19.4634 BFGS: 81 13:31:16 -208.320113 18.1209 BFGS: 82 13:31:16 -208.693307 17.0091 BFGS: 83 13:31:16 -209.049644 16.0639 BFGS: 84 13:31:16 -209.396067 15.2522 BFGS: 85 13:31:17 -209.737425 14.5477 BFGS: 86 13:31:17 -210.077138 13.9147 BFGS: 87 13:31:17 -210.417063 13.3248 BFGS: 88 13:31:17 -210.760547 12.7501 BFGS: 89 13:31:17 -211.110110 12.1950 BFGS: 90 13:31:17 -211.469211 11.6527 BFGS: 91 13:31:18 -211.841130 11.2177 BFGS: 92 13:31:18 -212.228376 11.0451 BFGS: 93 13:31:18 -212.633916 10.8592 BFGS: 94 13:31:18 -213.064034 10.6644 BFGS: 95 13:31:18 -213.522137 10.4488 BFGS: 96 13:31:19 -214.012591 10.2140 BFGS: 97 13:31:19 -214.542317 9.9670 BFGS: 98 13:31:19 -215.118811 9.6843 BFGS: 99 13:31:19 -215.750076 9.3849 BFGS: 100 13:31:19 -216.445202 9.0727 BFGS: 101 13:31:19 -217.214963 8.7535 BFGS: 102 13:31:20 -218.069326 8.4282 BFGS: 103 13:31:20 -219.019716 8.1064 BFGS: 104 13:31:20 -220.078635 7.8094 BFGS: 105 13:31:20 -221.256259 7.5486 BFGS: 106 13:31:20 -222.565972 8.4090 BFGS: 107 13:31:21 -224.021489 9.6019 BFGS: 108 13:31:21 -225.632893 10.8593 BFGS: 109 13:31:21 -227.413718 12.2220 BFGS: 110 13:31:21 -229.376321 13.6809 BFGS: 111 13:31:21 -231.533375 15.1910 BFGS: 112 13:31:22 -233.894145 16.7796 BFGS: 113 13:31:22 -236.470475 18.4614 BFGS: 114 13:31:22 -239.269543 20.1984 BFGS: 115 13:31:22 -242.299013 21.9731 BFGS: 116 13:31:22 -245.569102 23.8363 BFGS: 117 13:31:23 -249.082581 25.6814 BFGS: 118 13:31:23 -252.842378 27.5305 BFGS: 119 13:31:23 -256.845506 29.3846 BFGS: 120 13:31:23 -261.073537 31.1788 BFGS: 121 13:31:23 -265.475376 32.8631 BFGS: 122 13:31:24 -269.950851 34.3981 BFGS: 123 13:31:24 -274.280297 35.6463 BFGS: 124 13:31:24 -278.287049 36.5761 BFGS: 125 13:31:24 -281.878155 37.2448 BFGS: 126 13:31:24 -285.069548 37.6320 BFGS: 127 13:31:25 -287.982498 37.8365 BFGS: 128 13:31:25 -290.744100 37.8487 BFGS: 129 13:31:25 -293.445631 37.7451 BFGS: 130 13:31:25 -296.134211 37.4994 BFGS: 131 13:31:25 -298.831287 37.1123 BFGS: 132 13:31:26 -301.538394 36.5420 BFGS: 133 13:31:26 -304.250416 35.7015 BFGS: 134 13:31:26 -306.953692 34.5834 BFGS: 135 13:31:26 -309.613250 32.9624 BFGS: 136 13:31:26 -312.177336 30.7424 BFGS: 137 13:31:26 -314.569453 28.3542 BFGS: 138 13:31:26 -316.711035 29.9029 BFGS: 139 13:31:27 -318.546013 30.7158 BFGS: 140 13:31:27 -320.090786 30.7082 BFGS: 141 13:31:27 -321.430906 29.7564 BFGS: 142 13:31:27 -322.699557 27.7409 BFGS: 143 13:31:27 -323.726414 25.1922 BFGS: 144 13:31:28 -324.595398 23.7474 BFGS: 145 13:31:28 -325.379331 24.0796 BFGS: 146 13:31:28 -326.109740 24.0230 BFGS: 147 13:31:28 -326.807334 24.0911 BFGS: 148 13:31:28 -327.481667 23.9896 BFGS: 149 13:31:29 -328.144927 23.9195 BFGS: 150 13:31:29 -328.798836 23.8669 BFGS: 151 13:31:29 -329.451636 23.7842 BFGS: 152 13:31:29 -330.105419 23.7360 BFGS: 153 13:31:29 -330.761626 23.6732 BFGS: 154 13:31:30 -331.420488 23.6055 BFGS: 155 13:31:30 -332.092725 23.5605 BFGS: 156 13:31:30 -332.783462 23.6717 BFGS: 157 13:31:30 -333.500636 24.8047 BFGS: 158 13:31:30 -334.248863 26.0088 BFGS: 159 13:31:31 -335.031867 27.0596 BFGS: 160 13:31:31 -335.862586 28.3185 BFGS: 161 13:31:31 -336.749341 29.1195 BFGS: 162 13:31:31 -337.717090 31.1806 BFGS: 163 13:31:32 -338.682652 33.3845 BFGS: 164 13:31:32 -339.654668 35.7099 BFGS: 165 13:31:32 -340.626055 38.1473 BFGS: 166 13:31:32 -341.597343 40.6735 BFGS: 167 13:31:32 -342.565741 43.2687 BFGS: 168 13:31:33 -343.530792 45.8872 BFGS: 169 13:31:33 -344.494312 48.4490 BFGS: 170 13:31:33 -345.462168 50.8486 BFGS: 171 13:31:33 -346.437773 52.9979 BFGS: 172 13:31:34 -347.420349 54.8624 BFGS: 173 13:31:34 -348.421740 56.4124 BFGS: 174 13:31:34 -349.427399 57.7609 BFGS: 175 13:31:34 -350.443221 58.9288 BFGS: 176 13:31:34 -351.464617 59.9702 BFGS: 177 13:31:35 -352.497315 60.8568 BFGS: 178 13:31:35 -353.558748 61.5243 BFGS: 179 13:31:35 -354.638989 62.0726 BFGS: 180 13:31:35 -355.750315 62.3772 BFGS: 181 13:31:35 -356.914796 62.3970 BFGS: 182 13:31:35 -358.117325 62.1577 BFGS: 183 13:31:36 -359.364834 61.5476 BFGS: 184 13:31:36 -360.632035 60.6031 BFGS: 185 13:31:36 -361.927364 59.3221 BFGS: 186 13:31:36 -363.247264 57.8277 BFGS: 187 13:31:36 -364.587796 56.2349 BFGS: 188 13:31:37 -365.944742 54.5759 BFGS: 189 13:31:37 -367.318446 52.8572 BFGS: 190 13:31:37 -368.697451 51.1039 BFGS: 191 13:31:37 -370.077109 49.3149 BFGS: 192 13:31:37 -371.450047 47.4797 BFGS: 193 13:31:38 -372.800738 45.6258 BFGS: 194 13:31:38 -374.137848 43.6808 BFGS: 195 13:31:38 -375.446122 41.6777 BFGS: 196 13:31:38 -376.716580 39.6226 BFGS: 197 13:31:38 -377.937686 37.5188 BFGS: 198 13:31:38 -379.113827 35.3229 BFGS: 199 13:31:39 -380.238240 33.0853 BFGS: 200 13:31:39 -381.296557 30.8192 BFGS: 201 13:31:39 -382.293311 28.5875 BFGS: 202 13:31:39 -383.214857 28.7635 BFGS: 203 13:31:39 -384.072822 29.0044 BFGS: 204 13:31:40 -384.849802 29.5363 BFGS: 205 13:31:40 -385.587927 29.7058 BFGS: 206 13:31:40 -386.237706 30.6545 BFGS: 207 13:31:40 -386.880267 30.7192 BFGS: 208 13:31:40 -387.451177 31.6024 BFGS: 209 13:31:41 -388.008503 32.0615 BFGS: 210 13:31:41 -388.529437 32.7286 BFGS: 211 13:31:41 -389.029090 33.3011 BFGS: 212 13:31:41 -389.500704 33.9058 BFGS: 213 13:31:41 -389.948338 34.4441 BFGS: 214 13:31:42 -390.422424 35.0067 BFGS: 215 13:31:42 -390.887135 35.6412 BFGS: 216 13:31:42 -391.830660 34.1440 BFGS: 217 13:31:42 -392.564408 34.7993 BFGS: 218 13:31:42 -393.379506 35.6732 BFGS: 219 13:31:43 -394.338984 36.6382 BFGS: 220 13:31:43 -395.450914 37.6938 BFGS: 221 13:31:43 -396.721545 38.7498 BFGS: 222 13:31:43 -398.152986 39.8248 BFGS: 223 13:31:43 -399.766197 40.8252 BFGS: 224 13:31:43 -401.565647 41.7689 BFGS: 225 13:31:44 -403.567527 42.6541 BFGS: 226 13:31:44 -405.773570 43.4720 BFGS: 227 13:31:44 -408.200246 44.1859 BFGS: 228 13:31:44 -410.836030 44.8297 BFGS: 229 13:31:44 -413.669651 45.3569 BFGS: 230 13:31:44 -416.669872 45.7550 BFGS: 231 13:31:44 -419.793955 45.9740 BFGS: 232 13:31:45 -422.975470 45.9681 BFGS: 233 13:31:45 -426.089647 45.6783 BFGS: 234 13:31:45 -429.014547 44.9330 BFGS: 235 13:31:45 -431.549851 43.8472 BFGS: 236 13:31:46 -433.541955 42.5884 BFGS: 237 13:31:46 -435.070610 41.4893 BFGS: 238 13:31:46 -436.348604 40.5726 BFGS: 239 13:31:46 -437.561328 39.7969 BFGS: 240 13:31:46 -438.743943 39.0635 BFGS: 241 13:31:47 -439.996781 38.2912 BFGS: 242 13:31:47 -441.363028 37.5283 BFGS: 243 13:31:47 -442.866789 36.7631 BFGS: 244 13:31:47 -444.519627 36.0925 BFGS: 245 13:31:47 -446.340472 35.4199 BFGS: 246 13:31:48 -448.336635 34.9102 BFGS: 247 13:31:48 -450.522088 34.4343 BFGS: 248 13:31:48 -452.900827 34.1352 BFGS: 249 13:31:48 -455.485949 34.2909 BFGS: 250 13:31:49 -458.276361 35.4354 BFGS: 251 13:31:49 -461.284492 36.7167 BFGS: 252 13:31:49 -464.488963 37.9936 BFGS: 253 13:31:49 -467.910262 39.3965 BFGS: 254 13:31:50 -471.507395 40.7724 BFGS: 255 13:31:50 -475.298740 42.1875 BFGS: 256 13:31:50 -479.218006 43.5125 BFGS: 257 13:31:50 -483.295167 44.8689 BFGS: 258 13:31:50 -487.416658 45.9046 BFGS: 259 13:31:50 -491.672542 46.9642 BFGS: 260 13:31:50 -495.797690 47.3643 BFGS: 261 13:31:50 -499.095134 48.8527 BFGS: 262 13:31:50 -503.442533 48.8502 BFGS: 263 13:31:51 -507.747207 48.9186 BFGS: 264 13:31:51 -511.994747 48.8494 BFGS: 265 13:31:51 -516.168656 48.5742 BFGS: 266 13:31:51 -520.234029 48.1350 BFGS: 267 13:31:51 -524.188167 47.4727 BFGS: 268 13:31:51 -527.993597 46.6670 BFGS: 269 13:31:51 -531.628834 45.8142 BFGS: 270 13:31:51 -535.074141 44.8611 BFGS: 271 13:31:52 -538.291361 43.8736 BFGS: 272 13:31:52 -541.241236 42.9236 BFGS: 273 13:31:52 -543.884624 41.9435 BFGS: 274 13:31:52 -546.172994 41.0064 BFGS: 275 13:31:52 -548.008867 40.0284 BFGS: 276 13:31:52 -549.420309 39.2471 BFGS: 277 13:31:52 -550.841841 38.9433 BFGS: 278 13:31:52 -552.701187 39.5822 BFGS: 279 13:31:52 -554.546324 40.2133 BFGS: 280 13:31:53 -556.340592 40.9830 BFGS: 281 13:31:53 -558.177302 41.3497 BFGS: 282 13:31:53 -559.941593 42.0102 BFGS: 283 13:31:53 -561.773421 42.0384 BFGS: 284 13:31:53 -563.519913 42.4958 BFGS: 285 13:31:53 -565.311080 42.3991 BFGS: 286 13:31:53 -567.053298 42.4920 BFGS: 287 13:31:53 -568.809708 42.2807 BFGS: 288 13:31:53 -570.547804 42.0412 BFGS: 289 13:31:53 -572.307194 41.5473 BFGS: 290 13:31:54 -574.082494 40.9547 BFGS: 291 13:31:54 -575.920946 40.1104 BFGS: 292 13:31:54 -577.834256 39.1500 BFGS: 293 13:31:54 -579.904580 38.0156 BFGS: 294 13:31:54 -582.186847 37.0361 BFGS: 295 13:31:54 -584.811686 36.3599 BFGS: 296 13:31:54 -587.220076 36.4252 BFGS: 297 13:31:54 -589.382790 36.9536 BFGS: 298 13:31:54 -591.392102 37.7093 BFGS: 299 13:31:55 -593.298937 38.5376 BFGS: 300 13:31:55 -595.116135 39.3632 BFGS: 301 13:31:55 -596.863413 40.1211 BFGS: 302 13:31:55 -598.544487 40.7954 BFGS: 303 13:31:55 -600.170394 41.3507 BFGS: 304 13:31:55 -601.744127 41.7655 BFGS: 305 13:31:55 -603.272956 42.0050 BFGS: 306 13:31:55 -604.753800 42.0658 BFGS: 307 13:31:55 -606.192152 41.8980 BFGS: 308 13:31:56 -607.586549 41.4839 BFGS: 309 13:31:56 -608.938450 40.7849 BFGS: 310 13:31:56 -610.244308 39.7638 BFGS: 311 13:31:56 -611.503740 38.3786 BFGS: 312 13:31:56 -612.711638 36.5677 BFGS: 313 13:31:56 -613.865485 34.2751 BFGS: 314 13:31:56 -614.959738 31.3993 BFGS: 315 13:31:56 -615.994111 27.8471 BFGS: 316 13:31:57 -616.971770 25.9218 BFGS: 317 13:31:57 -617.920541 28.4629 BFGS: 318 13:31:57 -618.925279 31.6262 BFGS: 319 13:31:57 -619.999245 33.6281 BFGS: 320 13:31:57 -621.594253 33.4708 BFGS: 321 13:31:57 -622.657519 31.7339 BFGS: 322 13:31:57 -623.630055 28.8813 BFGS: 323 13:31:57 -624.370786 26.6093 BFGS: 324 13:31:57 -625.099550 26.7571 BFGS: 325 13:31:58 -625.782741 26.3773 BFGS: 326 13:31:58 -626.440131 25.6094 BFGS: 327 13:31:58 -627.061602 24.5615 BFGS: 328 13:31:58 -627.650040 23.3267 BFGS: 329 13:31:58 -628.214971 21.9041 BFGS: 330 13:31:58 -628.779280 20.2372 BFGS: 331 13:31:58 -629.380462 19.7823 BFGS: 332 13:31:58 -630.078974 20.7872 BFGS: 333 13:31:59 -630.960678 20.6779 BFGS: 334 13:31:59 -632.079529 17.6860 BFGS: 335 13:31:59 -633.011529 16.0159 BFGS: 336 13:31:59 -633.917040 10.9131 BFGS: 337 13:31:59 -634.339308 7.6184 BFGS: 338 13:31:59 -634.527299 6.1412 BFGS: 339 13:31:59 -634.590933 5.1773 BFGS: 340 13:31:59 -634.742407 3.7250 BFGS: 341 13:32:00 -634.799565 3.3766 BFGS: 342 13:32:00 -634.854935 3.5186 BFGS: 343 13:32:00 -634.898627 3.7177 BFGS: 344 13:32:00 -634.935836 4.0075 BFGS: 345 13:32:00 -634.971485 4.1390 BFGS: 346 13:32:00 -635.007426 4.2395 BFGS: 347 13:32:00 -635.045509 4.3046 BFGS: 348 13:32:00 -635.099302 4.1775 BFGS: 349 13:32:00 -635.162965 3.9812 BFGS: 350 13:32:01 -635.239595 3.7248 BFGS: 351 13:32:01 -635.332751 3.4233 BFGS: 352 13:32:01 -635.447515 3.1908 BFGS: 353 13:32:01 -635.582979 3.4347 BFGS: 354 13:32:01 -635.737650 3.8199 BFGS: 355 13:32:01 -635.913752 4.1287 BFGS: 356 13:32:01 -636.109707 4.4671 BFGS: 357 13:32:01 -636.325315 4.8119 BFGS: 358 13:32:02 -636.561314 5.1907 BFGS: 359 13:32:02 -636.816844 5.5302 BFGS: 360 13:32:02 -637.091051 5.8652 BFGS: 361 13:32:02 -637.382787 6.2000 BFGS: 362 13:32:02 -637.690901 6.7001 BFGS: 363 13:32:02 -638.013844 7.1524 BFGS: 364 13:32:02 -638.350810 7.5422 BFGS: 365 13:32:02 -638.702653 7.9238 BFGS: 366 13:32:02 -639.064239 8.2536 BFGS: 367 13:32:03 -639.432486 8.4827 BFGS: 368 13:32:03 -639.804426 8.6389 BFGS: 369 13:32:03 -640.177043 8.7084 BFGS: 370 13:32:03 -640.546920 8.7128 BFGS: 371 13:32:03 -640.911468 8.6680 BFGS: 372 13:32:03 -641.268708 8.5009 BFGS: 373 13:32:03 -641.614627 8.2114 BFGS: 374 13:32:03 -641.945395 7.8562 BFGS: 375 13:32:03 -642.257773 7.3766 BFGS: 376 13:32:04 -642.547814 7.0028 BFGS: 377 13:32:04 -642.812238 7.3695 BFGS: 378 13:32:04 -643.047452 7.7144 BFGS: 379 13:32:04 -643.250411 8.0362 BFGS: 380 13:32:04 -643.418228 8.3119 BFGS: 381 13:32:04 -643.549561 8.5449 BFGS: 382 13:32:04 -643.645126 8.6804 BFGS: 383 13:32:04 -643.716216 8.7560 BFGS: 384 13:32:05 -643.768444 8.4777 BFGS: 385 13:32:05 -643.848445 8.4313 BFGS: 386 13:32:05 -643.959676 7.3511 BFGS: 387 13:32:05 -644.055714 7.7045 BFGS: 388 13:32:05 -644.134320 7.7476 BFGS: 389 13:32:05 -644.176336 7.5125 BFGS: 390 13:32:05 -644.217035 7.2733 BFGS: 391 13:32:05 -644.264407 7.3042 BFGS: 392 13:32:05 -644.327669 7.0739 BFGS: 393 13:32:06 -644.422021 6.4622 BFGS: 394 13:32:06 -644.581723 5.9773 BFGS: 395 13:32:06 -644.793701 6.1978 BFGS: 396 13:32:06 -645.009419 4.2287 BFGS: 397 13:32:06 -645.129036 2.3329 BFGS: 398 13:32:06 -645.160398 0.8016 BFGS: 399 13:32:06 -645.164293 0.3188 BFGS: 400 13:32:06 -645.165021 0.1062 BFGS: 401 13:32:06 -645.165166 0.0509 BFGS: 402 13:32:07 -645.165188 0.0276 BFGS: 403 13:32:07 -645.165191 0.0077 BFGS: 404 13:32:07 -645.165191 0.0028 BFGS: 405 13:32:07 -645.165191 0.0010 BFGS: 406 13:32:07 -645.165191 0.0003 BFGS: 407 13:32:07 -645.165191 0.0001 BFGS: 408 13:32:07 -645.165191 0.0000 BFGS: 409 13:32:07 -645.165191 0.0000 BFGS: 410 13:32:07 -645.165191 0.0000 BFGS: 411 13:32:08 -645.165191 0.0000 BFGS: 412 13:32:08 -645.165191 0.0000 BFGS: 413 13:32:08 -645.165191 0.0000 BFGS: 414 13:32:08 -645.165191 0.0000 Minimization converged after 414 steps. Maximum force component: 1.868053669965094e-08 eV/Angstrom Maximum stress component: 6.793373298318919e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.70352662e-13 2.50000000e-01 8.75000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [6.72351064e-13 2.50000000e-01 3.75000000e-01] [3.45491838e-01 7.50000000e-01 9.61372960e-01] [6.54508162e-01 2.50000000e-01 5.38627040e-01] [6.54508162e-01 2.50000000e-01 3.86270404e-02] [3.45491838e-01 7.50000000e-01 4.61372960e-01] [3.45491838e-01 2.50000000e-01 7.11372960e-01] [6.54508162e-01 7.50000000e-01 7.88627040e-01] [6.54508162e-01 7.50000000e-01 2.88627040e-01] [3.45491838e-01 2.50000000e-01 2.11372960e-01]] cellpar = Cell([[2.2086581662915217, 2.988610412514194e-17, 1.780572593292947], [-7.483975446608962e-18, 1.9199011673593962, 5.177553274391215e-17], [-3.2792962244755035, 1.9745981402822495e-17, 1.9975730879421938]]) forces = [[-1.86805367e-08 7.71045366e-09 8.23139489e-09] [ 1.86805367e-08 7.71045366e-09 -8.23139489e-09] [ 1.86805367e-08 -7.71045366e-09 -8.23139489e-09] [-1.86805367e-08 -7.71045366e-09 8.23139489e-09] [-1.18361543e-09 1.25644193e-09 6.50219801e-09] [ 1.18361543e-09 1.25644193e-09 -6.50219801e-09] [ 1.18361543e-09 -1.25644193e-09 -6.50219801e-09] [-1.18361543e-09 -1.25644193e-09 6.50219801e-09] [ 1.07773709e-08 -4.91673663e-09 -3.40414631e-09] [-1.07773709e-08 -4.91673663e-09 3.40414631e-09] [-1.07773709e-08 4.91673663e-09 3.40414631e-09] [ 1.07773709e-08 4.91673663e-09 -3.40414631e-09]] stress = [-2.45486772e-10 6.79337330e-10 1.74473432e-10 2.08919790e-27 6.34276633e-10 -1.21748986e-27] energy per atom = -53.763765920832554 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O', 'O'] representative atom coordinates = [[0.85376289 0.99733928 0.98696064] [0.83925453 0.81527737 0.87828701] [0.72148558 0.17611624 0.08164357]] spacegroup = 14 cell = [[6.0635, 0, 0], [0, 5.0121, 0], [2.7759618179143, 0, 6.2931447802734]] ========================================= Step Time Energy fmax BFGS: 0 13:32:09 5.566252 178.5094 BFGS: 1 13:32:09 -55.419646 62.4153 BFGS: 2 13:32:09 -62.330894 66.9429 BFGS: 3 13:32:09 -69.801402 66.1821 BFGS: 4 13:32:09 -76.752971 55.4467 BFGS: 5 13:32:09 -81.254911 25.9872 BFGS: 6 13:32:09 -83.486822 13.7242 BFGS: 7 13:32:09 -84.406129 4.3172 BFGS: 8 13:32:09 -84.692446 1.3575 BFGS: 9 13:32:09 -84.759134 2.0113 BFGS: 10 13:32:09 -84.901122 2.9855 BFGS: 11 13:32:09 -85.046772 3.7704 BFGS: 12 13:32:09 -85.196005 4.4428 BFGS: 13 13:32:09 -85.347248 5.0402 BFGS: 14 13:32:09 -85.499377 5.5747 BFGS: 15 13:32:09 -85.652028 6.1414 BFGS: 16 13:32:09 -85.804981 6.6896 BFGS: 17 13:32:09 -85.958455 7.2086 BFGS: 18 13:32:09 -86.111299 7.7062 BFGS: 19 13:32:09 -86.262457 8.1803 BFGS: 20 13:32:09 -86.410880 8.6290 BFGS: 21 13:32:09 -86.555842 9.0504 BFGS: 22 13:32:09 -86.697198 9.4433 BFGS: 23 13:32:09 -86.835616 9.8075 BFGS: 24 13:32:09 -86.973396 10.1418 BFGS: 25 13:32:09 -87.113519 10.4540 BFGS: 26 13:32:10 -87.259667 10.7320 BFGS: 27 13:32:10 -87.414226 10.9749 BFGS: 28 13:32:10 -87.583902 11.1903 BFGS: 29 13:32:10 -87.772136 11.3690 BFGS: 30 13:32:10 -87.983318 11.5254 BFGS: 31 13:32:10 -88.221665 11.6554 BFGS: 32 13:32:10 -88.492826 11.7641 BFGS: 33 13:32:10 -88.803692 11.8572 BFGS: 34 13:32:10 -89.162265 11.9305 BFGS: 35 13:32:10 -89.576206 11.9919 BFGS: 36 13:32:10 -90.056600 12.0441 BFGS: 37 13:32:10 -90.616788 12.0884 BFGS: 38 13:32:10 -91.274040 12.1266 BFGS: 39 13:32:10 -92.050436 12.1602 BFGS: 40 13:32:10 -92.975212 12.1914 BFGS: 41 13:32:10 -94.085091 12.2256 BFGS: 42 13:32:10 -95.417545 12.2515 BFGS: 43 13:32:10 -97.031919 12.2869 BFGS: 44 13:32:10 -98.973379 12.3125 BFGS: 45 13:32:10 -101.268989 12.3367 BFGS: 46 13:32:10 -103.866593 12.3544 BFGS: 47 13:32:10 -106.507001 12.3450 BFGS: 48 13:32:10 -108.560382 12.2600 BFGS: 49 13:32:10 -109.752104 12.0425 BFGS: 50 13:32:10 -110.574283 11.7385 BFGS: 51 13:32:10 -111.309328 11.4067 BFGS: 52 13:32:10 -112.017241 11.0933 BFGS: 53 13:32:10 -112.712291 10.9478 BFGS: 54 13:32:10 -113.399710 11.3953 BFGS: 55 13:32:10 -114.082618 11.7874 BFGS: 56 13:32:10 -114.761452 12.1371 BFGS: 57 13:32:10 -115.439382 12.4540 BFGS: 58 13:32:10 -116.117987 12.7461 BFGS: 59 13:32:10 -116.797026 13.0199 BFGS: 60 13:32:10 -117.476023 13.2674 BFGS: 61 13:32:10 -118.155841 13.4921 BFGS: 62 13:32:10 -118.835982 13.6992 BFGS: 63 13:32:10 -119.516376 13.8938 BFGS: 64 13:32:10 -120.200639 14.0750 BFGS: 65 13:32:10 -120.891024 14.2433 BFGS: 66 13:32:10 -121.590914 14.4059 BFGS: 67 13:32:10 -122.302045 14.5616 BFGS: 68 13:32:11 -123.027583 14.7065 BFGS: 69 13:32:11 -123.772155 14.8529 BFGS: 70 13:32:11 -124.538816 14.9914 BFGS: 71 13:32:11 -125.330257 15.1242 BFGS: 72 13:32:11 -126.152459 15.2583 BFGS: 73 13:32:11 -127.004445 15.3834 BFGS: 74 13:32:11 -127.881824 15.5054 BFGS: 75 13:32:11 -128.788693 15.6154 BFGS: 76 13:32:11 -129.725267 15.7177 BFGS: 77 13:32:11 -130.694428 15.8141 BFGS: 78 13:32:11 -131.701492 15.9092 BFGS: 79 13:32:11 -132.746689 15.9971 BFGS: 80 13:32:11 -133.837945 16.0771 BFGS: 81 13:32:11 -134.976611 16.1393 BFGS: 82 13:32:11 -136.166929 16.2036 BFGS: 83 13:32:11 -137.410672 16.2684 BFGS: 84 13:32:11 -138.714622 16.3290 BFGS: 85 13:32:11 -140.076855 16.3826 BFGS: 86 13:32:11 -141.504733 16.4394 BFGS: 87 13:32:11 -143.001278 16.4947 BFGS: 88 13:32:11 -144.572763 16.7634 BFGS: 89 13:32:11 -146.218332 17.2147 BFGS: 90 13:32:11 -147.946923 17.7030 BFGS: 91 13:32:11 -149.764930 18.2054 BFGS: 92 13:32:11 -151.672996 18.7458 BFGS: 93 13:32:11 -153.679785 19.3118 BFGS: 94 13:32:11 -155.781824 19.9173 BFGS: 95 13:32:11 -157.984463 20.5357 BFGS: 96 13:32:11 -160.295041 21.1996 BFGS: 97 13:32:11 -162.730552 21.8723 BFGS: 98 13:32:11 -165.292220 22.6007 BFGS: 99 13:32:12 -167.993894 23.3384 BFGS: 100 13:32:12 -170.830267 24.1117 BFGS: 101 13:32:12 -173.818754 24.9345 BFGS: 102 13:32:12 -176.970508 25.7765 BFGS: 103 13:32:12 -180.281838 26.6231 BFGS: 104 13:32:12 -183.757880 27.4821 BFGS: 105 13:32:12 -187.392220 28.3673 BFGS: 106 13:32:12 -191.197524 29.2446 BFGS: 107 13:32:12 -195.153530 30.1070 BFGS: 108 13:32:12 -199.241565 30.9457 BFGS: 109 13:32:12 -203.429164 31.7519 BFGS: 110 13:32:12 -207.676498 32.5514 BFGS: 111 13:32:12 -212.010879 33.3327 BFGS: 112 13:32:12 -216.331962 34.1481 BFGS: 113 13:32:12 -220.663967 34.9088 BFGS: 114 13:32:12 -225.023532 35.6160 BFGS: 115 13:32:12 -229.358487 36.2026 BFGS: 116 13:32:12 -233.468768 36.4130 BFGS: 117 13:32:12 -238.182601 37.1116 BFGS: 118 13:32:13 -243.046175 37.9405 BFGS: 119 13:32:13 -248.074641 38.6669 BFGS: 120 13:32:13 -253.242751 39.3898 BFGS: 121 13:32:13 -258.574544 40.0419 BFGS: 122 13:32:13 -264.040114 40.5631 BFGS: 123 13:32:13 -269.628831 41.0245 BFGS: 124 13:32:13 -275.333064 41.5570 BFGS: 125 13:32:13 -281.095490 43.1949 BFGS: 126 13:32:13 -286.909737 44.8534 BFGS: 127 13:32:13 -292.733528 46.5379 BFGS: 128 13:32:13 -298.548765 48.2271 BFGS: 129 13:32:13 -304.357276 49.9095 BFGS: 130 13:32:13 -310.168055 51.5845 BFGS: 131 13:32:13 -316.003261 53.2094 BFGS: 132 13:32:13 -321.914433 54.8065 BFGS: 133 13:32:13 -327.991325 56.4046 BFGS: 134 13:32:13 -334.901137 58.0825 BFGS: 135 13:32:13 -341.952269 59.5061 BFGS: 136 13:32:14 -348.530589 60.5375 BFGS: 137 13:32:14 -354.679278 61.1928 BFGS: 138 13:32:14 -360.496569 61.2408 BFGS: 139 13:32:14 -366.048515 61.1324 BFGS: 140 13:32:14 -370.566263 60.6060 BFGS: 141 13:32:14 -374.529255 60.1887 BFGS: 142 13:32:14 -378.042065 59.7696 BFGS: 143 13:32:14 -381.575922 59.5182 BFGS: 144 13:32:14 -385.270815 59.1895 BFGS: 145 13:32:14 -389.018491 58.9366 BFGS: 146 13:32:14 -392.803789 58.5372 BFGS: 147 13:32:14 -397.379379 57.4643 BFGS: 148 13:32:14 -402.519712 57.2145 BFGS: 149 13:32:14 -408.882039 54.2225 BFGS: 150 13:32:14 -413.670772 54.7393 BFGS: 151 13:32:15 -420.996616 52.4298 BFGS: 152 13:32:15 -428.361449 47.1136 BFGS: 153 13:32:15 -434.022840 47.9225 BFGS: 154 13:32:15 -440.289773 47.2292 BFGS: 155 13:32:15 -445.914842 46.6668 BFGS: 156 13:32:15 -451.173305 46.4115 BFGS: 157 13:32:15 -456.307913 46.2098 BFGS: 158 13:32:15 -461.394281 48.0877 BFGS: 159 13:32:15 -466.427173 50.3388 BFGS: 160 13:32:15 -471.383665 52.7373 BFGS: 161 13:32:15 -476.225516 55.3044 BFGS: 162 13:32:15 -480.913491 57.9003 BFGS: 163 13:32:16 -485.445840 60.5935 BFGS: 164 13:32:16 -489.817497 63.2825 BFGS: 165 13:32:16 -494.037361 65.9616 BFGS: 166 13:32:16 -498.102998 68.6174 BFGS: 167 13:32:16 -502.040221 71.2277 BFGS: 168 13:32:16 -505.840090 73.8634 BFGS: 169 13:32:16 -509.515157 76.2833 BFGS: 170 13:32:16 -513.086094 78.9611 BFGS: 171 13:32:16 -516.519319 81.0296 BFGS: 172 13:32:16 -519.896655 83.7481 BFGS: 173 13:32:17 -523.161025 85.5853 BFGS: 174 13:32:17 -526.412048 87.8319 BFGS: 175 13:32:17 -529.600899 89.6900 BFGS: 176 13:32:17 -532.823895 91.2644 BFGS: 177 13:32:17 -536.066552 92.4865 BFGS: 178 13:32:17 -539.378697 93.0817 BFGS: 179 13:32:17 -542.816663 92.8633 BFGS: 180 13:32:17 -546.289619 91.9111 BFGS: 181 13:32:17 -549.790222 90.0544 BFGS: 182 13:32:17 -553.168094 87.6579 BFGS: 183 13:32:18 -556.367398 84.8570 BFGS: 184 13:32:18 -559.304169 82.0535 BFGS: 185 13:32:18 -562.008775 79.3391 BFGS: 186 13:32:18 -564.507904 76.8245 BFGS: 187 13:32:18 -566.854957 74.4740 BFGS: 188 13:32:18 -569.082067 72.2546 BFGS: 189 13:32:18 -571.218598 70.1238 BFGS: 190 13:32:18 -573.274691 68.1726 BFGS: 191 13:32:18 -575.266407 67.1210 BFGS: 192 13:32:19 -577.194379 65.7590 BFGS: 193 13:32:19 -579.059309 64.3537 BFGS: 194 13:32:19 -580.845566 62.6992 BFGS: 195 13:32:19 -582.500737 60.9767 BFGS: 196 13:32:19 -584.033880 59.1461 BFGS: 197 13:32:19 -585.456209 57.2289 BFGS: 198 13:32:19 -586.779387 55.3286 BFGS: 199 13:32:19 -588.015996 53.3389 BFGS: 200 13:32:19 -589.176817 51.4235 BFGS: 201 13:32:20 -590.272815 49.4779 BFGS: 202 13:32:20 -591.314605 47.6015 BFGS: 203 13:32:20 -592.307682 45.7051 BFGS: 204 13:32:20 -593.262581 43.8310 BFGS: 205 13:32:20 -594.180480 41.9769 BFGS: 206 13:32:20 -595.069229 40.1566 BFGS: 207 13:32:20 -595.930016 38.3156 BFGS: 208 13:32:20 -596.767550 36.5188 BFGS: 209 13:32:20 -597.581198 34.6898 BFGS: 210 13:32:21 -598.374651 32.8945 BFGS: 211 13:32:21 -599.146815 31.7047 BFGS: 212 13:32:21 -599.897546 30.9691 BFGS: 213 13:32:21 -600.628046 30.1391 BFGS: 214 13:32:21 -601.334539 29.2064 BFGS: 215 13:32:21 -602.020102 28.1838 BFGS: 216 13:32:21 -602.679280 27.0336 BFGS: 217 13:32:21 -603.315940 25.7820 BFGS: 218 13:32:21 -603.923475 24.4093 BFGS: 219 13:32:22 -604.507688 22.9160 BFGS: 220 13:32:22 -605.059237 21.3191 BFGS: 221 13:32:22 -605.590022 19.5818 BFGS: 222 13:32:22 -606.080382 17.7503 BFGS: 223 13:32:22 -606.561186 15.7499 BFGS: 224 13:32:22 -606.985978 13.7095 BFGS: 225 13:32:22 -607.420675 11.4845 BFGS: 226 13:32:22 -607.805342 9.9360 BFGS: 227 13:32:22 -608.220533 9.7646 BFGS: 228 13:32:23 -608.658615 10.9724 BFGS: 229 13:32:23 -609.189144 11.7217 BFGS: 230 13:32:23 -609.700052 14.0635 BFGS: 231 13:32:23 -610.224874 16.3886 BFGS: 232 13:32:23 -610.783712 18.1753 BFGS: 233 13:32:23 -611.424164 18.8697 BFGS: 234 13:32:23 -612.126546 17.5826 BFGS: 235 13:32:23 -612.684133 15.3880 BFGS: 236 13:32:23 -613.190081 13.1018 BFGS: 237 13:32:24 -613.653247 11.3467 BFGS: 238 13:32:24 -614.074250 10.6503 BFGS: 239 13:32:24 -614.489428 11.3659 BFGS: 240 13:32:24 -615.045843 12.1504 BFGS: 241 13:32:24 -615.661999 12.8435 BFGS: 242 13:32:24 -616.245190 13.1898 BFGS: 243 13:32:24 -616.810095 12.9166 BFGS: 244 13:32:24 -617.370402 12.5067 BFGS: 245 13:32:24 -617.914773 12.1110 BFGS: 246 13:32:25 -618.448312 11.6229 BFGS: 247 13:32:25 -618.946867 11.5750 BFGS: 248 13:32:25 -619.424392 10.9851 BFGS: 249 13:32:25 -619.849375 11.0075 BFGS: 250 13:32:25 -620.242295 10.6500 BFGS: 251 13:32:25 -620.582558 10.6441 BFGS: 252 13:32:25 -620.901442 10.7548 BFGS: 253 13:32:25 -621.125806 11.0458 BFGS: 254 13:32:25 -621.528661 11.3080 BFGS: 255 13:32:26 -621.913635 11.1283 BFGS: 256 13:32:26 -622.269613 10.5256 BFGS: 257 13:32:26 -622.675691 8.9530 BFGS: 258 13:32:26 -623.072865 7.0387 BFGS: 259 13:32:26 -623.370575 9.7143 BFGS: 260 13:32:26 -623.558347 5.4249 BFGS: 261 13:32:26 -623.686734 4.1517 BFGS: 262 13:32:26 -623.808635 3.7696 BFGS: 263 13:32:26 -623.901714 4.2919 BFGS: 264 13:32:26 -623.984494 4.7046 BFGS: 265 13:32:27 -624.068064 4.4959 BFGS: 266 13:32:27 -624.132817 5.0645 BFGS: 267 13:32:27 -624.182299 5.1134 BFGS: 268 13:32:27 -624.229847 4.4326 BFGS: 269 13:32:27 -624.288411 3.1869 BFGS: 270 13:32:27 -624.334268 4.3006 BFGS: 271 13:32:27 -624.358952 4.7412 BFGS: 272 13:32:27 -624.389963 2.8811 BFGS: 273 13:32:27 -624.425423 2.3185 BFGS: 274 13:32:28 -624.449777 2.1575 BFGS: 275 13:32:28 -624.458421 2.5472 BFGS: 276 13:32:28 -624.461373 2.6713 BFGS: 277 13:32:28 -624.462527 2.7379 BFGS: 278 13:32:28 -624.462808 2.6982 BFGS: 279 13:32:28 -624.464215 2.5127 BFGS: 280 13:32:28 -624.466835 2.2484 BFGS: 281 13:32:28 -624.473815 2.1356 BFGS: 282 13:32:28 -624.488377 2.0771 BFGS: 283 13:32:28 -624.505204 2.1415 BFGS: 284 13:32:29 -624.522477 2.2843 BFGS: 285 13:32:29 -624.538703 2.0916 BFGS: 286 13:32:29 -624.550920 1.5393 BFGS: 287 13:32:29 -624.554667 1.4108 BFGS: 288 13:32:29 -624.555267 1.4307 BFGS: 289 13:32:29 -624.555651 1.6454 BFGS: 290 13:32:29 -624.555772 1.6915 BFGS: 291 13:32:29 -624.556100 1.8150 BFGS: 292 13:32:29 -624.556404 1.8843 BFGS: 293 13:32:29 -624.557702 2.0927 BFGS: 294 13:32:30 -624.560757 2.4454 BFGS: 295 13:32:30 -624.570821 3.2957 BFGS: 296 13:32:30 -624.584197 4.0390 BFGS: 297 13:32:30 -624.598869 4.6412 BFGS: 298 13:32:30 -624.614023 5.1529 BFGS: 299 13:32:30 -624.629507 5.5948 BFGS: 300 13:32:30 -624.644701 5.9523 BFGS: 301 13:32:30 -624.659813 6.3738 BFGS: 302 13:32:30 -624.675280 7.3250 BFGS: 303 13:32:31 -624.691304 8.3733 BFGS: 304 13:32:31 -624.710436 9.3878 BFGS: 305 13:32:31 -624.731780 10.5505 BFGS: 306 13:32:31 -624.761472 11.5755 BFGS: 307 13:32:31 -624.791670 12.8142 BFGS: 308 13:32:31 -624.833723 13.9111 BFGS: 309 13:32:31 -624.877354 15.1555 BFGS: 310 13:32:31 -624.934733 16.3143 BFGS: 311 13:32:31 -624.990186 17.5992 BFGS: 312 13:32:31 -625.062047 18.8282 BFGS: 313 13:32:32 -625.130146 20.0990 BFGS: 314 13:32:32 -625.214675 21.3848 BFGS: 315 13:32:32 -625.304255 22.5818 BFGS: 316 13:32:32 -625.399918 23.9294 BFGS: 317 13:32:32 -625.516609 25.0209 BFGS: 318 13:32:32 -625.626294 26.3800 BFGS: 319 13:32:32 -625.768201 27.3754 BFGS: 320 13:32:32 -625.898834 28.6494 BFGS: 321 13:32:32 -626.071435 29.5412 BFGS: 322 13:32:32 -626.227803 30.6421 BFGS: 323 13:32:33 -626.436379 31.3887 BFGS: 324 13:32:33 -626.622207 32.2879 BFGS: 325 13:32:33 -626.875150 32.8860 BFGS: 326 13:32:33 -627.104936 33.4951 BFGS: 327 13:32:33 -627.392128 33.9415 BFGS: 328 13:32:33 -627.693255 34.2158 BFGS: 329 13:32:33 -628.030504 34.5386 BFGS: 330 13:32:33 -628.414689 34.4821 BFGS: 331 13:32:33 -628.814767 34.6334 BFGS: 332 13:32:34 -629.306725 34.2059 BFGS: 333 13:32:34 -629.769834 34.1876 BFGS: 334 13:32:34 -630.386834 33.3087 BFGS: 335 13:32:34 -630.893298 33.2015 BFGS: 336 13:32:34 -631.647985 31.7990 BFGS: 337 13:32:34 -632.228625 31.4400 BFGS: 338 13:32:34 -633.089610 29.7077 BFGS: 339 13:32:34 -633.754699 28.9425 BFGS: 340 13:32:34 -634.685590 27.0535 BFGS: 341 13:32:34 -635.460359 25.6845 BFGS: 342 13:32:35 -636.409631 23.5752 BFGS: 343 13:32:35 -637.221954 21.6701 BFGS: 344 13:32:35 -638.095922 19.3188 BFGS: 345 13:32:35 -638.843724 16.9208 BFGS: 346 13:32:35 -639.472867 14.8418 BFGS: 347 13:32:35 -640.033803 12.3282 BFGS: 348 13:32:35 -640.434470 10.6541 BFGS: 349 13:32:35 -640.819432 8.7377 BFGS: 350 13:32:35 -641.052578 8.4542 BFGS: 351 13:32:35 -641.332239 8.1215 BFGS: 352 13:32:36 -641.489375 7.7848 BFGS: 353 13:32:36 -641.674051 7.4742 BFGS: 354 13:32:36 -641.839068 6.9960 BFGS: 355 13:32:36 -642.010408 6.5731 BFGS: 356 13:32:36 -642.189271 5.9616 BFGS: 357 13:32:36 -642.365350 5.7553 BFGS: 358 13:32:36 -642.553222 5.3513 BFGS: 359 13:32:36 -642.727194 5.0040 BFGS: 360 13:32:36 -642.906506 4.2754 BFGS: 361 13:32:36 -643.058542 3.9897 BFGS: 362 13:32:37 -643.201884 4.2321 BFGS: 363 13:32:37 -643.288764 4.6617 BFGS: 364 13:32:37 -643.317558 4.7607 BFGS: 365 13:32:37 -643.335524 4.8397 BFGS: 366 13:32:37 -643.352476 4.6907 BFGS: 367 13:32:37 -643.356802 4.5773 BFGS: 368 13:32:37 -643.359682 4.5112 BFGS: 369 13:32:37 -643.361919 4.4793 BFGS: 370 13:32:37 -643.363875 4.4995 BFGS: 371 13:32:38 -643.365029 4.5528 BFGS: 372 13:32:38 -643.365642 4.5778 BFGS: 373 13:32:38 -643.366017 4.6045 BFGS: 374 13:32:38 -643.366182 4.6022 BFGS: 375 13:32:38 -643.366275 4.5957 BFGS: 376 13:32:38 -643.366297 4.5907 BFGS: 377 13:32:38 -643.366358 4.5774 BFGS: 378 13:32:38 -643.366429 4.5661 BFGS: 379 13:32:38 -643.366658 4.5431 BFGS: 380 13:32:38 -643.367196 4.5080 BFGS: 381 13:32:39 -643.368636 4.4438 BFGS: 382 13:32:39 -643.371958 4.3414 BFGS: 383 13:32:39 -643.381550 4.1184 BFGS: 384 13:32:39 -643.403603 3.7131 BFGS: 385 13:32:39 -643.452542 2.9303 BFGS: 386 13:32:39 -643.532457 3.2044 BFGS: 387 13:32:39 -643.614709 2.2718 BFGS: 388 13:32:39 -643.651634 0.7818 BFGS: 389 13:32:39 -643.658893 0.3154 BFGS: 390 13:32:39 -643.659537 0.0706 BFGS: 391 13:32:40 -643.659609 0.0324 BFGS: 392 13:32:40 -643.659631 0.0132 BFGS: 393 13:32:40 -643.659633 0.0032 BFGS: 394 13:32:40 -643.659633 0.0009 BFGS: 395 13:32:40 -643.659633 0.0004 BFGS: 396 13:32:40 -643.659633 0.0001 BFGS: 397 13:32:40 -643.659633 0.0000 BFGS: 398 13:32:40 -643.659633 0.0000 BFGS: 399 13:32:40 -643.659633 0.0000 BFGS: 400 13:32:40 -643.659633 0.0000 BFGS: 401 13:32:41 -643.659633 0.0000 Minimization converged after 401 steps. Maximum force component: 3.861585697257156e-09 eV/Angstrom Maximum stress component: 9.661488299668125e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.75 0.25 0.125 ] [0.25 0.75 0.375 ] [0.25 0.75 0.875 ] [0.75 0.25 0.625 ] [0.92240742 0.75 0.875 ] [0.07759258 0.25 0.625 ] [0.07759258 0.25 0.125 ] [0.92240742 0.75 0.375 ] [0.42240742 0.25 0.125 ] [0.57759258 0.75 0.375 ] [0.57759258 0.75 0.875 ] [0.42240742 0.25 0.625 ]] cellpar = Cell([[3.9765499544733762, -5.307314794141228e-17, -0.753214172906738], [-2.0391519095485203e-17, 1.7910116534190097, -2.1567017454701745e-17], [0.5052389142758095, -6.465116335711488e-17, 2.66737915165109]]) forces = [[-1.22729820e-09 -1.02204284e-09 -2.50853043e-09] [ 1.22729820e-09 -1.02204284e-09 2.50853043e-09] [ 1.22729820e-09 1.02204284e-09 2.50853043e-09] [-1.22729820e-09 1.02204284e-09 -2.50853043e-09] [ 1.28657905e-09 1.52227833e-10 3.03059452e-09] [-1.28657905e-09 1.52227833e-10 -3.03059452e-09] [-1.28657905e-09 -1.52227833e-10 -3.03059452e-09] [ 1.28657905e-09 -1.52227833e-10 3.03059452e-09] [-3.66467390e-10 -3.86158570e-09 -1.69207645e-09] [ 3.66467390e-10 -3.86158570e-09 1.69207645e-09] [ 3.66467390e-10 3.86158570e-09 1.69207645e-09] [-3.66467390e-10 3.86158570e-09 -1.69207645e-09]] stress = [ 6.46589004e-10 2.81734861e-10 -9.66148830e-10 8.91892635e-26 -1.43956604e-10 3.71039087e-26] energy per atom = -53.638302776020204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_mP12_14_e_2e, while relaxed is AB2_tI6_139_a_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_mP12_14_e_2e, while relaxed is AB2_oI6_71_a_e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.