element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_95_bcd_d Parameter names: ['a', 'c/a', 'y1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0.15738782 0. ] [0.25956662 0.25956662 0.625 ] [0.84976749 0.25861779 0.13154259] [0.58560526 0.03185818 0.09704984]] spacegroup = 95 cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]] ========================================= Step Time Energy fmax BFGS: 0 17:19:49 -120.804008 42.773169 BFGS: 1 17:19:49 -139.015079 21.022552 BFGS: 2 17:19:50 -149.712436 16.104746 BFGS: 3 17:19:50 -153.579661 17.991204 BFGS: 4 17:19:51 -159.332947 10.919299 BFGS: 5 17:19:51 -162.496201 7.354464 BFGS: 6 17:19:51 -164.636959 4.879234 BFGS: 7 17:19:51 -166.222524 2.968988 BFGS: 8 17:19:51 -167.445623 3.819302 BFGS: 9 17:19:51 -168.313621 4.635525 BFGS: 10 17:19:51 -169.076308 5.245614 BFGS: 11 17:19:52 -169.824816 5.785519 BFGS: 12 17:19:52 -170.545626 6.417496 BFGS: 13 17:19:52 -171.396627 6.864300 BFGS: 14 17:19:52 -172.482152 7.174531 BFGS: 15 17:19:53 -173.798533 7.472088 BFGS: 16 17:19:53 -175.377260 7.805640 BFGS: 17 17:19:53 -177.308886 8.208527 BFGS: 18 17:19:54 -179.739555 8.675194 BFGS: 19 17:19:54 -182.853583 9.174497 BFGS: 20 17:19:54 -186.548243 9.496100 BFGS: 21 17:19:55 -189.151599 9.080483 BFGS: 22 17:19:55 -190.181077 8.672754 BFGS: 23 17:19:55 -191.191840 8.437273 BFGS: 24 17:19:56 -192.195545 8.265278 BFGS: 25 17:19:56 -193.182727 8.123880 BFGS: 26 17:19:56 -194.157047 8.004093 BFGS: 27 17:19:57 -195.123157 7.897120 BFGS: 28 17:19:57 -196.083610 7.796101 BFGS: 29 17:19:57 -197.039872 7.700810 BFGS: 30 17:19:57 -197.993081 7.611484 BFGS: 31 17:19:57 -198.944167 7.521773 BFGS: 32 17:19:57 -199.893431 7.437969 BFGS: 33 17:19:57 -200.841663 7.351825 BFGS: 34 17:19:57 -201.788148 7.262179 BFGS: 35 17:19:57 -202.733085 7.171181 BFGS: 36 17:19:57 -203.676835 7.081335 BFGS: 37 17:19:57 -204.619280 6.991185 BFGS: 38 17:19:57 -205.560664 6.892773 BFGS: 39 17:19:58 -206.501650 6.791839 BFGS: 40 17:19:58 -207.441127 6.687436 BFGS: 41 17:19:59 -208.379324 6.579530 BFGS: 42 17:20:00 -209.316547 6.472627 BFGS: 43 17:20:01 -210.251882 6.356859 BFGS: 44 17:20:01 -211.186485 6.240061 BFGS: 45 17:20:02 -212.120241 6.116738 BFGS: 46 17:20:02 -213.052970 5.989533 BFGS: 47 17:20:02 -213.984371 6.007225 BFGS: 48 17:20:02 -214.914566 6.130863 BFGS: 49 17:20:03 -215.843720 6.266557 BFGS: 50 17:20:03 -216.772200 6.395962 BFGS: 51 17:20:03 -217.699223 6.537755 BFGS: 52 17:20:03 -218.625155 6.682795 BFGS: 53 17:20:04 -219.550465 6.833079 BFGS: 54 17:20:04 -220.474626 6.994219 BFGS: 55 17:20:04 -221.400154 7.132485 BFGS: 56 17:20:04 -222.325271 7.277748 BFGS: 57 17:20:04 -223.249645 7.430773 BFGS: 58 17:20:04 -224.173269 7.588964 BFGS: 59 17:20:04 -225.094438 7.746477 BFGS: 60 17:20:04 -226.012464 7.912710 BFGS: 61 17:20:04 -226.926505 8.088078 BFGS: 62 17:20:04 -227.835987 8.267686 BFGS: 63 17:20:04 -228.740265 8.444396 BFGS: 64 17:20:05 -229.638606 8.628190 BFGS: 65 17:20:05 -230.531432 8.814714 BFGS: 66 17:20:05 -231.419056 9.006918 BFGS: 67 17:20:05 -232.301481 9.201511 BFGS: 68 17:20:05 -233.181063 9.387151 BFGS: 69 17:20:05 -234.057085 9.585754 BFGS: 70 17:20:05 -234.931841 9.770697 BFGS: 71 17:20:05 -235.805699 9.970939 BFGS: 72 17:20:05 -236.680981 10.150089 BFGS: 73 17:20:05 -237.557485 10.342633 BFGS: 74 17:20:05 -238.435905 10.526153 BFGS: 75 17:20:05 -239.316107 10.715274 BFGS: 76 17:20:05 -240.190204 10.940066 BFGS: 77 17:20:05 -241.050656 10.969835 BFGS: 78 17:20:05 -241.889518 11.246572 BFGS: 79 17:20:05 -242.714436 11.097262 BFGS: 80 17:20:05 -243.493934 11.241566 BFGS: 81 17:20:05 -244.241998 11.118146 BFGS: 82 17:20:05 -244.960394 11.163230 BFGS: 83 17:20:05 -245.654060 11.066996 BFGS: 84 17:20:05 -246.321034 11.062726 BFGS: 85 17:20:06 -246.967438 10.984891 BFGS: 86 17:20:06 -247.594219 10.955220 BFGS: 87 17:20:06 -248.205640 10.890710 BFGS: 88 17:20:06 -248.803158 10.852275 BFGS: 89 17:20:06 -249.386369 10.803471 BFGS: 90 17:20:06 -249.961987 10.762254 BFGS: 91 17:20:06 -250.530629 10.719301 BFGS: 92 17:20:06 -251.093326 10.681563 BFGS: 93 17:20:06 -251.651698 10.643734 BFGS: 94 17:20:06 -252.206287 10.616180 BFGS: 95 17:20:07 -252.755165 10.586982 BFGS: 96 17:20:07 -253.300768 10.557669 BFGS: 97 17:20:08 -253.847275 10.522708 BFGS: 98 17:20:08 -254.401134 10.483563 BFGS: 99 17:20:08 -254.959369 10.443853 BFGS: 100 17:20:08 -255.521378 10.402643 BFGS: 101 17:20:09 -256.084186 10.365572 BFGS: 102 17:20:09 -256.645265 10.325763 BFGS: 103 17:20:10 -257.214496 10.285774 BFGS: 104 17:20:10 -257.789376 10.244691 BFGS: 105 17:20:10 -258.365319 10.210129 BFGS: 106 17:20:11 -258.948325 10.172637 BFGS: 107 17:20:11 -259.523850 10.148911 BFGS: 108 17:20:12 -260.112627 10.109812 BFGS: 109 17:20:12 -260.701644 10.091769 BFGS: 110 17:20:12 -261.292616 10.070533 BFGS: 111 17:20:13 -261.884831 10.061132 BFGS: 112 17:20:13 -262.486728 10.051805 BFGS: 113 17:20:13 -263.099373 10.050239 BFGS: 114 17:20:14 -263.714754 10.062611 BFGS: 115 17:20:14 -264.323769 10.089860 BFGS: 116 17:20:14 -264.945850 10.115885 BFGS: 117 17:20:15 -265.577722 10.157119 BFGS: 118 17:20:15 -266.216798 10.208118 BFGS: 119 17:20:16 -266.848989 10.281638 BFGS: 120 17:20:16 -267.484239 10.366357 BFGS: 121 17:20:16 -268.131622 10.466311 BFGS: 122 17:20:16 -268.789738 10.585352 BFGS: 123 17:20:17 -269.451078 10.720777 BFGS: 124 17:20:17 -270.120846 10.875423 BFGS: 125 17:20:18 -270.796916 11.052769 BFGS: 126 17:20:18 -271.475501 11.313762 BFGS: 127 17:20:19 -272.159692 11.800904 BFGS: 128 17:20:19 -272.852606 12.334545 BFGS: 129 17:20:19 -273.546726 12.892520 BFGS: 130 17:20:20 -274.251865 13.495614 BFGS: 131 17:20:20 -274.962485 14.126131 BFGS: 132 17:20:20 -275.681432 14.794368 BFGS: 133 17:20:21 -276.408314 15.491354 BFGS: 134 17:20:21 -277.142619 16.218507 BFGS: 135 17:20:21 -277.879973 16.978200 BFGS: 136 17:20:22 -278.629663 17.767400 BFGS: 137 17:20:22 -279.387963 18.581464 BFGS: 138 17:20:23 -280.154359 19.420937 BFGS: 139 17:20:23 -280.929687 20.285361 BFGS: 140 17:20:24 -281.714402 21.172767 BFGS: 141 17:20:24 -282.508618 22.081570 BFGS: 142 17:20:24 -283.312599 23.010097 BFGS: 143 17:20:25 -284.123536 23.952865 BFGS: 144 17:20:25 -284.937775 24.915670 BFGS: 145 17:20:25 -285.763545 25.902050 BFGS: 146 17:20:26 -286.605836 26.892133 BFGS: 147 17:20:26 -287.455593 27.880355 BFGS: 148 17:20:27 -288.299893 28.893096 BFGS: 149 17:20:27 -289.154029 29.928027 BFGS: 150 17:20:27 -290.022152 30.958736 BFGS: 151 17:20:28 -290.908698 31.860218 BFGS: 152 17:20:28 -291.800521 32.901537 BFGS: 153 17:20:28 -292.796517 33.764379 BFGS: 154 17:20:29 -293.808457 34.624281 BFGS: 155 17:20:29 -294.917541 35.497965 BFGS: 156 17:20:29 -296.111416 36.224723 BFGS: 157 17:20:30 -297.395608 37.001561 BFGS: 158 17:20:30 -298.842646 37.628217 BFGS: 159 17:20:31 -300.404071 38.166553 BFGS: 160 17:20:31 -302.127513 38.668624 BFGS: 161 17:20:32 -304.043915 38.999447 BFGS: 162 17:20:32 -306.129551 39.253746 BFGS: 163 17:20:32 -308.433667 39.391745 BFGS: 164 17:20:33 -310.957961 39.398270 BFGS: 165 17:20:33 -313.721313 39.322159 BFGS: 166 17:20:33 -316.722953 39.136995 BFGS: 167 17:20:34 -319.958491 38.887656 BFGS: 168 17:20:34 -323.475263 38.559110 BFGS: 169 17:20:35 -327.240517 38.214418 BFGS: 170 17:20:35 -331.209372 37.849344 BFGS: 171 17:20:35 -335.330975 37.574841 BFGS: 172 17:20:36 -339.304100 37.498433 BFGS: 173 17:20:36 -343.398895 37.371171 BFGS: 174 17:20:37 -349.267936 35.733307 BFGS: 175 17:20:37 -354.978474 34.999709 BFGS: 176 17:20:37 -360.533795 33.669810 BFGS: 177 17:20:38 -364.590181 34.066242 BFGS: 178 17:20:38 -367.246393 35.624164 BFGS: 179 17:20:38 -369.346495 37.845909 BFGS: 180 17:20:39 -371.171805 39.885798 BFGS: 181 17:20:39 -372.940929 41.650937 BFGS: 182 17:20:39 -374.809172 43.273677 BFGS: 183 17:20:39 -376.876174 44.852185 BFGS: 184 17:20:40 -379.173155 46.449018 BFGS: 185 17:20:40 -381.375840 47.866929 BFGS: 186 17:20:41 -383.571388 49.219383 BFGS: 187 17:20:41 -385.802753 50.604441 BFGS: 188 17:20:41 -388.094624 52.072087 BFGS: 189 17:20:42 -390.464293 53.559864 BFGS: 190 17:20:42 -392.923698 54.859455 BFGS: 191 17:20:43 -395.475511 55.512530 BFGS: 192 17:20:43 -398.101638 54.907056 BFGS: 193 17:20:44 -400.875145 52.338873 BFGS: 194 17:20:44 -404.174433 46.877437 BFGS: 195 17:20:44 -408.218323 38.620887 BFGS: 196 17:20:45 -412.181597 31.250462 BFGS: 197 17:20:45 -416.696832 26.988153 BFGS: 198 17:20:46 -420.920906 26.141659 BFGS: 199 17:20:46 -424.941179 25.582868 BFGS: 200 17:20:46 -429.156100 24.169325 BFGS: 201 17:20:47 -433.059025 22.877137 BFGS: 202 17:20:47 -436.586280 21.364858 BFGS: 203 17:20:48 -440.069379 19.829499 BFGS: 204 17:20:48 -443.314761 18.161728 BFGS: 205 17:20:48 -446.503803 16.424511 BFGS: 206 17:20:49 -449.412673 14.487688 BFGS: 207 17:20:49 -451.992084 12.299066 BFGS: 208 17:20:49 -453.913416 12.706277 BFGS: 209 17:20:50 -454.680055 11.250678 BFGS: 210 17:20:50 -455.800642 8.375949 BFGS: 211 17:20:51 -456.473445 9.674264 BFGS: 212 17:20:51 -456.942535 10.647057 BFGS: 213 17:20:51 -457.530686 11.785162 BFGS: 214 17:20:51 -457.911962 11.594433 BFGS: 215 17:20:52 -458.452210 11.044871 BFGS: 216 17:20:52 -458.748799 10.898949 BFGS: 217 17:20:53 -458.997130 11.009963 BFGS: 218 17:20:53 -459.250130 11.234984 BFGS: 219 17:20:53 -459.524059 11.594090 BFGS: 220 17:20:54 -459.818622 12.205209 BFGS: 221 17:20:54 -460.181872 13.493221 BFGS: 222 17:20:54 -460.343050 14.396482 BFGS: 223 17:20:55 -460.427087 14.826226 BFGS: 224 17:20:55 -460.577462 15.330765 BFGS: 225 17:20:56 -460.903126 15.956300 BFGS: 226 17:20:56 -461.735682 16.733074 BFGS: 227 17:20:57 -463.086533 17.108769 BFGS: 228 17:20:57 -464.748051 16.985709 BFGS: 229 17:20:58 -466.691133 16.469806 BFGS: 230 17:20:58 -468.886909 15.586341 BFGS: 231 17:20:58 -471.296211 14.352708 BFGS: 232 17:20:59 -473.652136 12.930977 BFGS: 233 17:20:59 -475.921220 11.387439 BFGS: 234 17:20:59 -478.080505 10.276022 BFGS: 235 17:21:00 -480.122701 9.461554 BFGS: 236 17:21:00 -482.045864 8.438839 BFGS: 237 17:21:01 -483.819404 7.157434 BFGS: 238 17:21:01 -485.393689 5.531122 BFGS: 239 17:21:01 -486.692566 3.525881 BFGS: 240 17:21:02 -487.481114 5.480979 BFGS: 241 17:21:02 -488.335050 7.265609 BFGS: 242 17:21:02 -489.313085 9.117835 BFGS: 243 17:21:02 -490.828551 9.778519 BFGS: 244 17:21:03 -492.964410 12.059326 BFGS: 245 17:21:03 -495.183801 14.261237 BFGS: 246 17:21:03 -497.749371 16.096498 BFGS: 247 17:21:04 -500.806541 17.339180 BFGS: 248 17:21:04 -504.420265 19.588163 BFGS: 249 17:21:04 -508.561711 21.421157 BFGS: 250 17:21:05 -512.812819 22.490640 BFGS: 251 17:21:05 -517.122344 23.031397 BFGS: 252 17:21:05 -521.427196 23.204447 BFGS: 253 17:21:06 -525.698308 23.129216 BFGS: 254 17:21:06 -529.914069 22.873912 BFGS: 255 17:21:07 -534.059547 22.524932 BFGS: 256 17:21:07 -538.127604 22.090662 BFGS: 257 17:21:07 -542.098130 21.631164 BFGS: 258 17:21:08 -545.981508 21.154387 BFGS: 259 17:21:08 -549.752947 20.696169 BFGS: 260 17:21:09 -553.439403 20.245760 BFGS: 261 17:21:09 -557.011116 19.851419 BFGS: 262 17:21:09 -560.506211 19.459828 BFGS: 263 17:21:10 -563.864989 19.183287 BFGS: 264 17:21:10 -567.199655 18.840482 BFGS: 265 17:21:10 -570.126065 18.948557 BFGS: 266 17:21:11 -573.406911 18.548665 BFGS: 267 17:21:11 -576.449160 18.404873 BFGS: 268 17:21:11 -579.496065 18.225490 BFGS: 269 17:21:12 -582.487815 18.070124 BFGS: 270 17:21:12 -585.419690 17.944032 BFGS: 271 17:21:12 -588.297801 17.843113 BFGS: 272 17:21:13 -591.129485 17.769215 BFGS: 273 17:21:13 -593.905491 17.731190 BFGS: 274 17:21:14 -596.631118 17.709087 BFGS: 275 17:21:14 -599.298728 17.723622 BFGS: 276 17:21:14 -601.905611 17.767521 BFGS: 277 17:21:15 -604.448524 17.857186 BFGS: 278 17:21:15 -606.925757 17.978597 BFGS: 279 17:21:16 -609.347471 18.126028 BFGS: 280 17:21:17 -611.714404 18.299772 BFGS: 281 17:21:17 -614.046926 18.467711 BFGS: 282 17:21:17 -616.271071 18.542779 BFGS: 283 17:21:18 -618.012505 18.439497 BFGS: 284 17:21:18 -619.430198 17.979447 BFGS: 285 17:21:19 -620.638113 16.942077 BFGS: 286 17:21:19 -621.666807 15.067923 BFGS: 287 17:21:19 -622.472714 12.120202 BFGS: 288 17:21:20 -623.100870 10.039334 BFGS: 289 17:21:20 -623.927011 6.631191 BFGS: 290 17:21:20 -624.226162 5.854318 BFGS: 291 17:21:21 -624.372144 4.015380 BFGS: 292 17:21:21 -624.571327 3.685680 BFGS: 293 17:21:22 -624.885789 3.169341 BFGS: 294 17:21:22 -624.962500 2.942095 BFGS: 295 17:21:23 -624.995942 2.527907 BFGS: 296 17:21:23 -625.018709 2.238733 BFGS: 297 17:21:23 -625.040428 2.122263 BFGS: 298 17:21:24 -625.050824 2.247646 BFGS: 299 17:21:24 -625.056085 2.427115 BFGS: 300 17:21:24 -625.058668 2.600492 BFGS: 301 17:21:25 -625.059735 2.686903 BFGS: 302 17:21:25 -625.060518 2.806626 BFGS: 303 17:21:26 -625.060791 2.829926 BFGS: 304 17:21:26 -625.063443 2.964498 BFGS: 305 17:21:26 -625.068515 3.117186 BFGS: 306 17:21:26 -625.083450 3.368108 BFGS: 307 17:21:27 -625.119379 3.677081 BFGS: 308 17:21:27 -625.205306 3.970237 BFGS: 309 17:21:28 -625.368708 3.859449 BFGS: 310 17:21:28 -625.561870 3.003589 BFGS: 311 17:21:28 -625.739922 1.432596 BFGS: 312 17:21:28 -625.807658 0.272896 BFGS: 313 17:21:29 -625.812570 0.030193 BFGS: 314 17:21:29 -625.812773 0.006244 BFGS: 315 17:21:29 -625.812774 0.000787 BFGS: 316 17:21:30 -625.812774 0.000257 BFGS: 317 17:21:30 -625.812774 0.000030 BFGS: 318 17:21:30 -625.812774 0.000006 BFGS: 319 17:21:31 -625.812774 0.000001 BFGS: 320 17:21:31 -625.812774 0.000000 BFGS: 321 17:21:31 -625.812774 0.000000 BFGS: 322 17:21:32 -625.812774 0.000000 Minimization converged after 322 steps. Maximum force component: 4.2660999287895054e-09 eV/Angstrom Maximum stress component: 4.1969635104220215e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 6.34982127e-01 9.27779963e-32] [5.00000000e-01 3.65017873e-01 5.00000000e-01] [3.65017873e-01 5.00000000e-01 7.50000000e-01] [6.34982127e-01 5.00000000e-01 2.50000000e-01] [5.29345661e-01 5.29345661e-01 6.25000000e-01] [4.70654339e-01 4.70654339e-01 1.25000000e-01] [4.70654339e-01 5.29345661e-01 3.75000000e-01] [5.29345661e-01 4.70654339e-01 8.75000000e-01] [2.94842996e-01 3.10002941e-01 2.42782174e-01] [7.05157004e-01 6.89997059e-01 7.42782174e-01] [6.89997059e-01 2.94842996e-01 9.92782174e-01] [3.10002941e-01 7.05157004e-01 4.92782174e-01] [7.05157004e-01 3.10002941e-01 7.57217826e-01] [2.94842996e-01 6.89997059e-01 2.57217826e-01] [3.10002941e-01 2.94842996e-01 7.21782589e-03] [6.89997059e-01 7.05157004e-01 5.07217826e-01] [9.81710574e-01 5.49541582e-01 1.16101481e-01] [1.82894260e-02 4.50458418e-01 6.16101481e-01] [4.50458418e-01 9.81710574e-01 8.66101481e-01] [5.49541582e-01 1.82894260e-02 3.66101481e-01] [1.82894260e-02 5.49541582e-01 8.83898519e-01] [9.81710574e-01 4.50458418e-01 3.83898519e-01] [5.49541582e-01 9.81710574e-01 1.33898519e-01] [4.50458418e-01 1.82894260e-02 6.33898519e-01]] cellpar = Cell([[3.3509774045690452, 1.4632449599653268e-34, -4.62830601870299e-36], [2.534335102479578e-34, 3.3509774045689986, 1.291168132219255e-16], [1.5610656444700964e-37, 4.93666145178029e-16, 9.034089384923277]]) forces = [[ 2.64345507e-30 4.26609993e-09 1.64377482e-25] [-3.22643978e-43 -4.26609993e-09 -1.64375700e-25] [-4.26609993e-09 -2.11476405e-29 1.14026239e-28] [ 4.26609993e-09 5.28691014e-30 -5.68854537e-45] [-2.02331969e-10 -2.02331969e-10 -7.79607139e-27] [ 2.02331969e-10 2.02331969e-10 7.93860419e-27] [ 2.02331969e-10 -2.02331969e-10 -7.68204515e-27] [-2.02331969e-10 2.02331969e-10 7.85308451e-27] [-9.00325295e-10 -2.78396175e-09 -8.91430860e-10] [ 9.00325295e-10 2.78396175e-09 -8.91430860e-10] [ 2.78396175e-09 -9.00325295e-10 -8.91430860e-10] [-2.78396175e-09 9.00325295e-10 -8.91430860e-10] [ 9.00325295e-10 -2.78396175e-09 8.91430860e-10] [-9.00325295e-10 2.78396175e-09 8.91430860e-10] [-2.78396175e-09 -9.00325295e-10 8.91430860e-10] [ 2.78396175e-09 9.00325295e-10 8.91430860e-10] [-2.29564389e-10 -6.05085726e-10 7.33729355e-10] [ 2.29564389e-10 6.05085726e-10 7.33729355e-10] [ 6.05085726e-10 -2.29564389e-10 7.33729355e-10] [-6.05085726e-10 2.29564389e-10 7.33729355e-10] [ 2.29564389e-10 -6.05085726e-10 -7.33729355e-10] [-2.29564389e-10 6.05085726e-10 -7.33729355e-10] [-6.05085726e-10 -2.29564389e-10 -7.33729355e-10] [ 6.05085726e-10 2.29564389e-10 -7.33729355e-10]] stress = [-4.19696351e-11 -4.19696351e-11 1.49878531e-11 1.61625179e-27 2.60758061e-48 1.01939588e-61] energy per atom = -26.075532264793342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0