element(s): ['H', 'O'] AFLOW prototype label: A2B_oP36_19_6a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249'] Parameter values for parameter set 1: ['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]] spacegroup = 19 cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]] ========================================= Step Time Energy fmax BFGS: 0 16:04:49 -138.983826 2.320118 BFGS: 1 16:04:49 -139.615252 0.800788 BFGS: 2 16:04:49 -139.710458 0.377508 BFGS: 3 16:04:50 -139.756051 0.269580 BFGS: 4 16:04:50 -139.790094 0.226250 BFGS: 5 16:04:51 -139.807392 0.212533 BFGS: 6 16:04:51 -139.825512 0.235212 BFGS: 7 16:04:52 -139.860640 0.287428 BFGS: 8 16:04:52 -139.906125 0.414457 BFGS: 9 16:04:52 -139.963924 0.448172 BFGS: 10 16:04:53 -140.012657 0.409603 BFGS: 11 16:04:53 -140.061865 0.307428 BFGS: 12 16:04:54 -140.096071 0.307488 BFGS: 13 16:04:55 -140.128259 0.308947 BFGS: 14 16:04:55 -140.159337 0.293052 BFGS: 15 16:04:56 -140.180226 0.283439 BFGS: 16 16:04:56 -140.211508 0.275666 BFGS: 17 16:04:56 -140.236808 0.276941 BFGS: 18 16:04:57 -140.274880 0.306417 BFGS: 19 16:04:57 -140.301556 0.328556 BFGS: 20 16:04:57 -140.343414 0.353275 BFGS: 21 16:04:58 -140.380309 0.360921 BFGS: 22 16:04:58 -140.408757 0.376203 BFGS: 23 16:04:59 -140.471228 0.375898 BFGS: 24 16:04:59 -140.505794 0.379408 BFGS: 25 16:05:00 -140.531676 0.375403 BFGS: 26 16:05:00 -140.560496 0.367561 BFGS: 27 16:05:01 -140.632239 0.358832 BFGS: 28 16:05:01 -140.665657 0.341973 BFGS: 29 16:05:01 -140.695382 0.335481 BFGS: 30 16:05:02 -140.740661 0.330376 BFGS: 31 16:05:02 -140.794035 0.328310 BFGS: 32 16:05:03 -140.829051 0.330078 BFGS: 33 16:05:03 -140.867965 0.333681 BFGS: 34 16:05:03 -140.896880 0.344642 BFGS: 35 16:05:04 -140.936111 0.349442 BFGS: 36 16:05:04 -140.970133 0.355269 BFGS: 37 16:05:04 -141.009544 0.357977 BFGS: 38 16:05:04 -141.044256 0.359969 BFGS: 39 16:05:05 -141.088569 0.361714 BFGS: 40 16:05:05 -141.122458 0.357754 BFGS: 41 16:05:06 -141.150194 0.356689 BFGS: 42 16:05:06 -141.198884 0.343727 BFGS: 43 16:05:06 -141.225322 0.347265 BFGS: 44 16:05:07 -141.266759 0.341718 BFGS: 45 16:05:07 -141.305034 0.344062 BFGS: 46 16:05:08 -141.348504 0.345706 BFGS: 47 16:05:08 -141.373911 0.347028 BFGS: 48 16:05:08 -141.403292 0.345709 BFGS: 49 16:05:08 -141.439866 0.344027 BFGS: 50 16:05:08 -141.465223 0.341816 BFGS: 51 16:05:09 -141.490646 0.337783 BFGS: 52 16:05:09 -141.515443 0.332949 BFGS: 53 16:05:10 -141.540072 0.326902 BFGS: 54 16:05:10 -141.572241 0.320064 BFGS: 55 16:05:10 -141.603363 0.311579 BFGS: 56 16:05:11 -141.634512 0.303454 BFGS: 57 16:05:11 -141.658716 0.294762 BFGS: 58 16:05:12 -141.680822 0.285714 BFGS: 59 16:05:12 -141.703545 0.275558 BFGS: 60 16:05:13 -141.724418 0.264718 BFGS: 61 16:05:13 -141.744440 0.253420 BFGS: 62 16:05:14 -141.784091 0.241674 BFGS: 63 16:05:14 -141.816132 0.229169 BFGS: 64 16:05:15 -141.834008 0.217137 BFGS: 65 16:05:15 -141.851044 0.204187 BFGS: 66 16:05:16 -141.867558 0.189594 BFGS: 67 16:05:16 -141.885056 0.177728 BFGS: 68 16:05:17 -141.900093 0.167496 BFGS: 69 16:05:17 -141.917343 0.168646 BFGS: 70 16:05:17 -141.933661 0.156994 BFGS: 71 16:05:17 -141.947591 0.163667 BFGS: 72 16:05:18 -141.966387 0.154528 BFGS: 73 16:05:19 -141.991059 0.162755 BFGS: 74 16:05:19 -142.002708 0.160119 BFGS: 75 16:05:20 -142.013711 0.165202 BFGS: 76 16:05:20 -142.033325 0.167473 BFGS: 77 16:05:21 -142.044116 0.173935 BFGS: 78 16:05:21 -142.070221 0.180071 BFGS: 79 16:05:21 -142.086924 0.187598 BFGS: 80 16:05:22 -142.097726 0.195568 BFGS: 81 16:05:23 -142.108722 0.204568 BFGS: 82 16:05:23 -142.132974 0.214661 BFGS: 83 16:05:24 -142.144304 0.223482 BFGS: 84 16:05:24 -142.164652 0.236204 BFGS: 85 16:05:25 -142.189373 0.244453 BFGS: 86 16:05:25 -142.208932 0.256333 BFGS: 87 16:05:26 -142.227269 0.269263 BFGS: 88 16:05:26 -142.268196 0.280814 BFGS: 89 16:05:27 -142.286741 0.288887 BFGS: 90 16:05:27 -142.312870 0.299040 BFGS: 91 16:05:28 -142.331003 0.307591 BFGS: 92 16:05:28 -142.357879 0.318892 BFGS: 93 16:05:29 -142.381559 0.323698 BFGS: 94 16:05:29 -142.421579 0.322020 BFGS: 95 16:05:29 -142.461954 0.295598 BFGS: 96 16:05:30 -142.492751 0.266839 BFGS: 97 16:05:30 -142.515324 0.254508 BFGS: 98 16:05:30 -142.518255 0.217251 BFGS: 99 16:05:31 -142.534226 0.184915 BFGS: 100 16:05:31 -142.538297 0.167722 BFGS: 101 16:05:32 -142.534146 0.148174 BFGS: 102 16:05:32 -142.534791 0.135963 BFGS: 103 16:05:32 -142.542404 0.134216 BFGS: 104 16:05:32 -142.548054 0.135938 BFGS: 105 16:05:33 -142.556162 0.145770 BFGS: 106 16:05:33 -142.573596 0.171589 BFGS: 107 16:05:33 -142.566451 0.194114 BFGS: 108 16:05:33 -142.578850 0.184314 BFGS: 109 16:05:33 -142.594803 0.159531 BFGS: 110 16:05:34 -142.612549 0.132766 BFGS: 111 16:05:34 -142.636184 0.110665 BFGS: 112 16:05:35 -142.641921 0.102012 BFGS: 113 16:05:35 -142.647604 0.095034 BFGS: 114 16:05:36 -142.653257 0.079726 BFGS: 115 16:05:36 -142.680898 0.095089 BFGS: 116 16:05:36 -142.696363 0.148620 BFGS: 117 16:05:37 -142.690917 0.178945 BFGS: 118 16:05:37 -142.688572 0.185778 BFGS: 119 16:05:37 -142.703689 0.175694 BFGS: 120 16:05:38 -142.710476 0.184738 BFGS: 121 16:05:38 -142.742003 0.187002 BFGS: 122 16:05:39 -142.774616 0.238230 BFGS: 123 16:05:39 -142.791486 0.222042 BFGS: 124 16:05:39 -142.812321 0.258913 BFGS: 125 16:05:40 -142.826493 0.229422 BFGS: 126 16:05:40 -142.837608 0.231774 BFGS: 127 16:05:41 -142.871136 0.198410 BFGS: 128 16:05:41 -142.881257 0.204704 BFGS: 129 16:05:42 -142.928228 0.166667 BFGS: 130 16:05:42 -142.938762 0.148861 BFGS: 131 16:05:43 -142.949050 0.149927 BFGS: 132 16:05:43 -142.976901 0.156831 BFGS: 133 16:05:44 -142.986652 0.162272 BFGS: 134 16:05:45 -142.994993 0.164041 BFGS: 135 16:05:45 -143.015156 0.165454 BFGS: 136 16:05:46 -143.028609 0.159993 BFGS: 137 16:05:47 -143.036607 0.176607 BFGS: 138 16:05:47 -143.049060 0.148441 BFGS: 139 16:05:48 -143.052012 0.414918 BFGS: 140 16:05:48 -143.056457 0.246172 BFGS: 141 16:05:48 -143.075501 0.142869 BFGS: 142 16:05:49 -143.083090 0.110527 BFGS: 143 16:05:49 -143.094805 0.109701 BFGS: 144 16:05:50 -143.102926 0.110218 BFGS: 145 16:05:50 -143.106971 0.106874 BFGS: 146 16:05:51 -143.118080 0.130816 BFGS: 147 16:05:51 -143.144389 0.124869 BFGS: 148 16:05:51 -143.148853 0.114024 BFGS: 149 16:05:52 -143.152170 0.118549 BFGS: 150 16:05:52 -143.155471 0.125923 BFGS: 151 16:05:53 -143.160841 0.160564 BFGS: 152 16:05:53 -143.174384 0.189716 BFGS: 153 16:05:53 -143.185147 0.174797 BFGS: 154 16:05:54 -143.196875 0.104138 BFGS: 155 16:05:54 -143.199419 0.109406 BFGS: 156 16:05:55 -143.197869 0.097992 BFGS: 157 16:05:55 -143.201405 0.068767 BFGS: 158 16:05:56 -143.204408 0.061500 BFGS: 159 16:05:56 -143.231596 0.059641 BFGS: 160 16:05:57 -143.240574 0.064409 BFGS: 161 16:05:57 -143.256826 0.061117 BFGS: 162 16:05:58 -143.259440 0.065323 BFGS: 163 16:05:58 -143.262300 0.087523 BFGS: 164 16:05:59 -143.270039 0.097231 BFGS: 165 16:05:59 -143.275145 0.084615 BFGS: 166 16:06:00 -143.274284 0.091939 BFGS: 167 16:06:00 -143.272899 0.089056 BFGS: 168 16:06:00 -143.264419 0.072941 BFGS: 169 16:06:01 -143.266712 0.087309 BFGS: 170 16:06:01 -143.269977 0.111936 BFGS: 171 16:06:01 -143.265859 0.127766 BFGS: 172 16:06:02 -143.277870 0.134914 BFGS: 173 16:06:02 -143.285625 0.142715 BFGS: 174 16:06:03 -143.296422 0.170607 BFGS: 175 16:06:03 -143.327696 0.203661 BFGS: 176 16:06:04 -143.341160 0.207188 BFGS: 177 16:06:04 -143.352423 0.236106 BFGS: 178 16:06:05 -143.362006 0.263691 BFGS: 179 16:06:06 -143.370710 0.286650 BFGS: 180 16:06:06 -143.376050 0.309249 BFGS: 181 16:06:07 -143.384686 0.326525 BFGS: 182 16:06:07 -143.389039 0.339411 BFGS: 183 16:06:08 -143.425729 0.348398 BFGS: 184 16:06:08 -143.433070 0.352794 BFGS: 185 16:06:08 -143.449482 0.352390 BFGS: 186 16:06:09 -143.456053 0.346825 BFGS: 187 16:06:09 -143.462840 0.333466 BFGS: 188 16:06:10 -143.471912 0.321927 BFGS: 189 16:06:10 -143.479625 0.296601 BFGS: 190 16:06:10 -143.497624 0.285547 BFGS: 191 16:06:11 -143.506397 0.233079 BFGS: 192 16:06:11 -143.504947 0.218979 BFGS: 193 16:06:12 -143.517330 0.163010 BFGS: 194 16:06:12 -143.537686 0.097390 BFGS: 195 16:06:13 -143.540973 0.113330 BFGS: 196 16:06:13 -143.539676 0.155800 BFGS: 197 16:06:13 -143.550359 0.163726 BFGS: 198 16:06:14 -143.555002 0.149421 BFGS: 199 16:06:14 -143.559651 0.091249 BFGS: 200 16:06:14 -143.565479 0.073013 BFGS: 201 16:06:15 -143.567383 0.078629 BFGS: 202 16:06:15 -143.563004 0.085725 BFGS: 203 16:06:16 -143.564908 0.089813 BFGS: 204 16:06:16 -143.570805 0.088801 BFGS: 205 16:06:17 -143.569109 0.096595 BFGS: 206 16:06:17 -143.573128 0.104003 BFGS: 207 16:06:17 -143.575888 0.125071 BFGS: 208 16:06:18 -143.587517 0.137905 BFGS: 209 16:06:18 -143.591171 0.150642 BFGS: 210 16:06:18 -143.591330 0.156111 BFGS: 211 16:06:19 -143.596209 0.156603 BFGS: 212 16:06:19 -143.590347 0.148465 BFGS: 213 16:06:19 -143.600077 0.121855 BFGS: 214 16:06:19 -143.605439 0.102200 BFGS: 215 16:06:20 -143.602203 0.091193 BFGS: 216 16:06:20 -143.605362 0.094181 BFGS: 217 16:06:20 -143.605639 0.094264 BFGS: 218 16:06:21 -143.600430 0.085895 BFGS: 219 16:06:21 -143.604425 0.074067 BFGS: 220 16:06:21 -143.609865 0.067840 BFGS: 221 16:06:22 -143.611750 0.063399 BFGS: 222 16:06:22 -143.613417 0.058627 BFGS: 223 16:06:22 -143.616237 0.053970 BFGS: 224 16:06:23 -143.617950 0.063092 BFGS: 225 16:06:23 -143.613098 0.072056 BFGS: 226 16:06:23 -143.607478 0.072948 BFGS: 227 16:06:24 -143.610267 0.077730 BFGS: 228 16:06:24 -143.612936 0.084662 BFGS: 229 16:06:25 -143.611840 0.089279 BFGS: 230 16:06:25 -143.614867 0.097651 BFGS: 231 16:06:25 -143.617391 0.109506 BFGS: 232 16:06:26 -143.620336 0.117877 BFGS: 233 16:06:26 -143.634033 0.121698 BFGS: 234 16:06:27 -143.636687 0.123912 BFGS: 235 16:06:27 -143.639428 0.123503 BFGS: 236 16:06:28 -143.644080 0.121248 BFGS: 237 16:06:28 -143.646317 0.117369 BFGS: 238 16:06:28 -143.648345 0.110675 BFGS: 239 16:06:29 -143.650191 0.101214 BFGS: 240 16:06:29 -143.652782 0.088536 BFGS: 241 16:06:29 -143.654821 0.071265 BFGS: 242 16:06:30 -143.648906 0.063302 BFGS: 243 16:06:30 -143.642140 0.061143 BFGS: 244 16:06:30 -143.636758 0.082633 BFGS: 245 16:06:31 -143.639423 0.074679 BFGS: 246 16:06:31 -143.641500 0.052220 BFGS: 247 16:06:31 -143.642480 0.026157 BFGS: 248 16:06:32 -143.643027 0.026323 BFGS: 249 16:06:32 -143.643340 0.028010 BFGS: 250 16:06:32 -143.643484 0.026258 BFGS: 251 16:06:33 -143.643606 0.024931 BFGS: 252 16:06:33 -143.643831 0.022526 BFGS: 253 16:06:34 -143.647605 0.022314 BFGS: 254 16:06:34 -143.640124 0.036113 BFGS: 255 16:06:34 -143.643254 0.047487 BFGS: 256 16:06:34 -143.644184 0.033786 BFGS: 257 16:06:35 -143.641394 0.023978 BFGS: 258 16:06:35 -143.649694 0.023963 BFGS: 259 16:06:36 -143.649835 0.024789 BFGS: 260 16:06:36 -143.649943 0.024360 BFGS: 261 16:06:36 -143.645287 0.022422 BFGS: 262 16:06:37 -143.645367 0.021626 BFGS: 263 16:06:37 -143.645459 0.021425 BFGS: 264 16:06:37 -143.645564 0.022814 BFGS: 265 16:06:38 -143.645817 0.025301 BFGS: 266 16:06:38 -143.646268 0.030120 BFGS: 267 16:06:38 -143.647029 0.040746 BFGS: 268 16:06:39 -143.649825 0.044608 BFGS: 269 16:06:39 -143.647644 0.045377 BFGS: 270 16:06:39 -143.648575 0.045169 BFGS: 271 16:06:40 -143.663860 0.043312 BFGS: 272 16:06:40 -143.664846 0.041233 BFGS: 273 16:06:40 -143.665863 0.039590 BFGS: 274 16:06:41 -143.666873 0.037724 BFGS: 275 16:06:41 -143.679964 0.034901 BFGS: 276 16:06:41 -143.680898 0.033790 BFGS: 277 16:06:42 -143.681772 0.031478 BFGS: 278 16:06:42 -143.685004 0.027726 BFGS: 279 16:06:42 -143.690130 0.025195 BFGS: 280 16:06:43 -143.678831 0.021623 BFGS: 281 16:06:43 -143.687820 0.021208 BFGS: 282 16:06:44 -143.688291 0.019254 BFGS: 283 16:06:44 -143.677265 0.017750 BFGS: 284 16:06:44 -143.677621 0.017818 BFGS: 285 16:06:44 -143.677885 0.018417 BFGS: 286 16:06:45 -143.687165 0.019273 BFGS: 287 16:06:45 -143.678284 0.020113 BFGS: 288 16:06:45 -143.678681 0.023056 BFGS: 289 16:06:46 -143.679025 0.025002 BFGS: 290 16:06:46 -143.680602 0.025642 BFGS: 291 16:06:46 -143.680928 0.026447 BFGS: 292 16:06:47 -143.672319 0.026207 BFGS: 293 16:06:47 -143.662141 0.024960 BFGS: 294 16:06:47 -143.662693 0.023805 BFGS: 295 16:06:48 -143.663720 0.039686 BFGS: 296 16:06:48 -143.660856 0.044715 BFGS: 297 16:06:48 -143.661872 0.046628 BFGS: 298 16:06:49 -143.641807 0.041085 BFGS: 299 16:06:49 -143.635077 0.040746 BFGS: 300 16:06:49 -143.635899 0.031905 BFGS: 301 16:06:50 -143.630772 0.025696 BFGS: 302 16:06:50 -143.631260 0.029014 BFGS: 303 16:06:50 -143.626983 0.016023 BFGS: 304 16:06:50 -143.627436 0.016006 BFGS: 305 16:06:51 -143.627919 0.021088 BFGS: 306 16:06:51 -143.628543 0.040034 BFGS: 307 16:06:51 -143.629512 0.035019 BFGS: 308 16:06:51 -143.630331 0.037065 BFGS: 309 16:06:52 -143.631121 0.041941 BFGS: 310 16:06:52 -143.631934 0.046092 BFGS: 311 16:06:52 -143.632765 0.050941 BFGS: 312 16:06:52 -143.642302 0.053793 BFGS: 313 16:06:52 -143.652174 0.063555 BFGS: 314 16:06:53 -143.652881 0.077012 BFGS: 315 16:06:53 -143.653841 0.073292 BFGS: 316 16:06:53 -143.654943 0.073627 BFGS: 317 16:06:53 -143.656267 0.071190 BFGS: 318 16:06:54 -143.653476 0.067160 BFGS: 319 16:06:54 -143.655137 0.065444 BFGS: 320 16:06:54 -143.661240 0.119189 BFGS: 321 16:06:54 -143.661795 0.122044 BFGS: 322 16:06:55 -143.672772 0.121474 BFGS: 323 16:06:55 -143.673668 0.114670 BFGS: 324 16:06:55 -143.679049 0.087450 BFGS: 325 16:06:55 -143.683884 0.094206 BFGS: 326 16:06:56 -143.693127 0.175194 BFGS: 327 16:06:56 -143.675872 0.083134 BFGS: 328 16:06:56 -143.677898 0.071101 BFGS: 329 16:06:57 -143.681018 0.054469 BFGS: 330 16:06:57 -143.686358 0.073327 BFGS: 331 16:06:57 -143.689019 0.073268 BFGS: 332 16:06:58 -143.691390 0.045250 BFGS: 333 16:06:58 -143.711991 0.058468 BFGS: 334 16:06:58 -143.722654 0.060066 BFGS: 335 16:06:58 -143.722358 0.065127 BFGS: 336 16:06:59 -143.732616 0.059355 BFGS: 337 16:06:59 -143.733585 0.057057 BFGS: 338 16:06:59 -143.734875 0.054859 BFGS: 339 16:07:00 -143.738687 0.055828 BFGS: 340 16:07:00 -143.750195 0.058300 BFGS: 341 16:07:00 -143.751547 0.060910 BFGS: 342 16:07:00 -143.750449 0.061937 BFGS: 343 16:07:01 -143.750572 0.062540 BFGS: 344 16:07:01 -143.748402 0.059491 BFGS: 345 16:07:01 -143.760933 0.073743 BFGS: 346 16:07:01 -143.763983 0.071906 BFGS: 347 16:07:02 -143.764078 0.077539 BFGS: 348 16:07:02 -143.765154 0.041640 BFGS: 349 16:07:02 -143.765968 0.032936 BFGS: 350 16:07:02 -143.767550 0.031709 BFGS: 351 16:07:03 -143.768468 0.031890 BFGS: 352 16:07:03 -143.770625 0.035224 BFGS: 353 16:07:03 -143.765047 0.041681 BFGS: 354 16:07:03 -143.759549 0.037091 BFGS: 355 16:07:04 -143.760940 0.036182 BFGS: 356 16:07:04 -143.760956 0.030623 BFGS: 357 16:07:04 -143.750135 0.029191 BFGS: 358 16:07:04 -143.744851 0.031453 BFGS: 359 16:07:05 -143.746221 0.031377 BFGS: 360 16:07:05 -143.747352 0.027899 BFGS: 361 16:07:05 -143.748986 0.026737 BFGS: 362 16:07:06 -143.752487 0.029449 BFGS: 363 16:07:06 -143.752941 0.031470 BFGS: 364 16:07:06 -143.744261 0.032749 BFGS: 365 16:07:07 -143.744611 0.034637 BFGS: 366 16:07:07 -143.744878 0.035670 BFGS: 367 16:07:07 -143.745189 0.037961 BFGS: 368 16:07:07 -143.748650 0.039279 BFGS: 369 16:07:08 -143.748935 0.040649 BFGS: 370 16:07:08 -143.749162 0.039628 BFGS: 371 16:07:08 -143.750734 0.035918 BFGS: 372 16:07:08 -143.750927 0.033740 BFGS: 373 16:07:09 -143.751097 0.037924 BFGS: 374 16:07:09 -143.751168 0.037158 BFGS: 375 16:07:09 -143.751235 0.043006 BFGS: 376 16:07:09 -143.751260 0.045922 BFGS: 377 16:07:10 -143.751292 0.053859 BFGS: 378 16:07:10 -143.751294 0.054179 BFGS: 379 16:07:10 -143.751300 0.054825 BFGS: 380 16:07:10 -143.751305 0.055457 BFGS: 381 16:07:11 -143.751320 0.056085 BFGS: 382 16:07:11 -143.751353 0.057709 BFGS: 383 16:07:11 -143.751443 0.059312 BFGS: 384 16:07:11 -143.751672 0.062285 BFGS: 385 16:07:12 -143.752046 0.064846 BFGS: 386 16:07:12 -143.752792 0.065890 BFGS: 387 16:07:12 -143.754779 0.061464 BFGS: 388 16:07:12 -143.756166 0.048100 BFGS: 389 16:07:13 -143.751953 0.032752 BFGS: 390 16:07:13 -143.752530 0.017305 BFGS: 391 16:07:13 -143.752670 0.006890 BFGS: 392 16:07:13 -143.752709 0.003687 BFGS: 393 16:07:14 -143.752719 0.003024 BFGS: 394 16:07:14 -143.752724 0.002977 BFGS: 395 16:07:14 -143.752726 0.002961 BFGS: 396 16:07:14 -143.752726 0.003268 BFGS: 397 16:07:15 -143.752726 0.003529 BFGS: 398 16:07:15 -143.752724 0.004874 BFGS: 399 16:07:15 -143.752724 0.005098 BFGS: 400 16:07:15 -143.752724 0.005673 BFGS: 401 16:07:16 -143.752726 0.006551 BFGS: 402 16:07:16 -143.752734 0.007987 BFGS: 403 16:07:16 -143.752754 0.009502 BFGS: 404 16:07:16 -143.752793 0.008961 BFGS: 405 16:07:17 -143.755161 0.004921 BFGS: 406 16:07:17 -143.755163 0.003386 BFGS: 407 16:07:17 -143.755188 0.000989 BFGS: 408 16:07:18 -143.755190 0.000596 BFGS: 409 16:07:18 -143.755192 0.000305 BFGS: 410 16:07:18 -143.755192 0.000257 BFGS: 411 16:07:19 -143.755192 0.000256 BFGS: 412 16:07:19 -143.755191 0.000254 BFGS: 413 16:07:19 -143.755191 0.000376 BFGS: 414 16:07:20 -143.755191 0.000505 BFGS: 415 16:07:20 -143.755191 0.000798 BFGS: 416 16:07:20 -143.755191 0.001038 BFGS: 417 16:07:20 -143.755190 0.001099 BFGS: 418 16:07:21 -143.755190 0.000744 BFGS: 419 16:07:21 -143.755190 0.000230 BFGS: 420 16:07:21 -143.755190 0.000036 BFGS: 421 16:07:22 -143.755190 0.000009 BFGS: 422 16:07:22 -143.755190 0.000004 BFGS: 423 16:07:22 -143.755190 0.000001 BFGS: 424 16:07:22 -143.755190 0.000000 BFGS: 425 16:07:23 -143.755190 0.000000 BFGS: 426 16:07:23 -143.755190 0.000000 BFGS: 427 16:07:23 -143.755190 0.000000 BFGS: 428 16:07:24 -143.755190 0.000000 BFGS: 429 16:07:24 -143.755190 0.000000 BFGS: 430 16:07:24 -143.755190 0.000000 BFGS: 431 16:07:25 -143.755190 0.000000 Minimization converged after 431 steps. Maximum force component: 1.0155201445033046e-08 eV/Angstrom Maximum stress component: 3.1934418001806884e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.34866244e-01 4.06480595e-01 9.72603209e-01] [6.65133756e-01 5.93519405e-01 4.72603209e-01] [1.65133756e-01 9.06480595e-01 5.27396791e-01] [3.34866244e-01 9.35194050e-02 2.73967908e-02] [7.98013023e-01 6.75636979e-01 1.62234606e-01] [7.01986977e-01 3.24363021e-01 6.62234606e-01] [2.01986977e-01 1.75636979e-01 3.37765394e-01] [2.98013023e-01 8.24363021e-01 8.37765394e-01] [4.16365358e-01 3.44982119e-01 7.60673649e-01] [8.36346422e-02 6.55017881e-01 2.60673649e-01] [5.83634642e-01 8.44982119e-01 7.39326351e-01] [9.16365358e-01 1.55017881e-01 2.39326351e-01] [3.28435958e-01 4.93458254e-01 5.39101452e-01] [1.71564042e-01 5.06541746e-01 3.91014516e-02] [6.71564042e-01 9.93458254e-01 9.60898548e-01] [8.28435958e-01 6.54174573e-03 4.60898548e-01] [4.54629896e-01 7.76351858e-01 2.55518751e-01] [4.53701041e-02 2.23648142e-01 7.55518751e-01] [5.45370104e-01 2.76351858e-01 2.44481249e-01] [9.54629896e-01 7.23648142e-01 7.44481249e-01] [4.70399274e-01 9.94060054e-01 4.81338339e-01] [2.96007262e-02 5.93994583e-03 9.81338339e-01] [5.29600726e-01 4.94060054e-01 1.86616613e-02] [9.70399274e-01 5.05939946e-01 5.18661661e-01] [7.56226923e-01 6.03327544e-01 9.99601131e-01] [7.43773077e-01 3.96672456e-01 4.99601131e-01] [2.43773077e-01 1.03327544e-01 5.00398869e-01] [2.56226923e-01 8.96672456e-01 3.98869319e-04] [4.10823607e-01 5.47103109e-01 6.75518746e-01] [8.91763931e-02 4.52896891e-01 1.75518746e-01] [5.89176393e-01 4.71031094e-02 8.24481254e-01] [9.10823607e-01 9.52896891e-01 3.24481254e-01] [5.52413999e-01 9.00096224e-01 3.47670186e-01] [9.47586001e-01 9.99037763e-02 8.47670186e-01] [4.47586001e-01 4.00096224e-01 1.52329814e-01] [5.24139988e-02 5.99903776e-01 6.52329814e-01]] cellpar = Cell([7.1995809750019495, 4.38133379048052, 5.820907138639298]) forces = [[ 6.90978410e-10 -4.78638463e-09 8.46714152e-10] [-6.90978410e-10 4.78638463e-09 8.46714152e-10] [-6.90978410e-10 -4.78638463e-09 -8.46714152e-10] [ 6.90978410e-10 4.78638463e-09 -8.46714152e-10] [ 4.02937219e-10 1.01795966e-09 2.00416603e-09] [-4.02937219e-10 -1.01795966e-09 2.00416603e-09] [-4.02937219e-10 1.01795966e-09 -2.00416603e-09] [ 4.02937219e-10 -1.01795966e-09 -2.00416603e-09] [ 7.29503935e-10 1.06918807e-09 5.87344230e-10] [-7.29503935e-10 -1.06918807e-09 5.87344230e-10] [-7.29503935e-10 1.06918807e-09 -5.87344230e-10] [ 7.29503935e-10 -1.06918807e-09 -5.87344230e-10] [-1.25032543e-09 2.18769950e-09 -3.74552632e-09] [ 1.25032543e-09 -2.18769950e-09 -3.74552632e-09] [ 1.25032543e-09 2.18769950e-09 3.74552632e-09] [-1.25032543e-09 -2.18769950e-09 3.74552632e-09] [ 2.75499379e-10 3.31257527e-10 1.46346587e-09] [-2.75499379e-10 -3.31257527e-10 1.46346587e-09] [-2.75499379e-10 3.31257527e-10 -1.46346587e-09] [ 2.75499379e-10 -3.31257527e-10 -1.46346587e-09] [-1.26455242e-09 2.59460892e-10 5.51982852e-09] [ 1.26455242e-09 -2.59460892e-10 5.51982852e-09] [ 1.26455242e-09 2.59460892e-10 -5.51982852e-09] [-1.26455242e-09 -2.59460892e-10 -5.51982852e-09] [ 3.36472644e-09 3.69225380e-09 -1.97032644e-09] [-3.36472644e-09 -3.69225380e-09 -1.97032644e-09] [-3.36472644e-09 3.69225380e-09 1.97032644e-09] [ 3.36472644e-09 -3.69225380e-09 1.97032644e-09] [ 2.68549633e-09 -6.46801249e-10 3.85705946e-09] [-2.68549633e-09 6.46801249e-10 3.85705946e-09] [-2.68549633e-09 -6.46801249e-10 -3.85705946e-09] [ 2.68549633e-09 6.46801249e-10 -3.85705946e-09] [ 3.24237865e-09 -2.11529844e-09 -1.01552014e-08] [-3.24237865e-09 2.11529844e-09 -1.01552014e-08] [-3.24237865e-09 -2.11529844e-09 1.01552014e-08] [ 3.24237865e-09 2.11529844e-09 1.01552014e-08]] stress = [-3.19344180e-10 -1.71008760e-10 -2.32653061e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.9641553667842135 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.09730526 0.70813356 0.26530607] [0.05198908 0.83803108 0.98263773] [0.71892355 0.5253079 0.42594557] [0.57438272 0.4072474 0.35812944] [0.65035836 0.16965877 0.89276677] [0.77331858 0.03099914 0.81230787] [0.00656042 0.74885543 0.1238067 ] [0.63829749 0.49584252 0.24923831] [0.74486096 0.11131757 0.99185725]] spacegroup = 19 cell = [[8.2589, 0, 0], [0, 8.2184, 0], [0, 0, 3.9707]] ========================================= Step Time Energy fmax BFGS: 0 16:07:28 -139.033397 1.802167 BFGS: 1 16:07:28 -139.504208 0.769345 BFGS: 2 16:07:28 -139.632782 0.386193 BFGS: 3 16:07:28 -139.677718 0.261194 BFGS: 4 16:07:29 -139.707429 0.220407 BFGS: 5 16:07:29 -139.718517 0.153012 BFGS: 6 16:07:29 -139.728034 0.151015 BFGS: 7 16:07:30 -139.750098 0.252464 BFGS: 8 16:07:30 -139.780361 0.309899 BFGS: 9 16:07:30 -139.824106 0.323227 BFGS: 10 16:07:30 -139.854465 0.304060 BFGS: 11 16:07:31 -139.881596 0.234498 BFGS: 12 16:07:31 -139.908729 0.249209 BFGS: 13 16:07:31 -139.935135 0.254365 BFGS: 14 16:07:31 -139.950791 0.255733 BFGS: 15 16:07:32 -139.975121 0.253478 BFGS: 16 16:07:32 -140.001435 0.264108 BFGS: 17 16:07:32 -140.035977 0.286797 BFGS: 18 16:07:32 -140.059286 0.328966 BFGS: 19 16:07:33 -140.087268 0.347911 BFGS: 20 16:07:33 -140.113457 0.343730 BFGS: 21 16:07:33 -140.138810 0.331302 BFGS: 22 16:07:33 -140.183079 0.314119 BFGS: 23 16:07:34 -140.208470 0.302390 BFGS: 24 16:07:34 -140.235069 0.288101 BFGS: 25 16:07:34 -140.268429 0.277560 BFGS: 26 16:07:34 -140.297217 0.283606 BFGS: 27 16:07:34 -140.334732 0.288314 BFGS: 28 16:07:35 -140.375422 0.290727 BFGS: 29 16:07:35 -140.415827 0.290679 BFGS: 30 16:07:35 -140.443944 0.294210 BFGS: 31 16:07:35 -140.473162 0.293880 BFGS: 32 16:07:36 -140.510911 0.294775 BFGS: 33 16:07:36 -140.538232 0.290776 BFGS: 34 16:07:36 -140.586101 0.290954 BFGS: 35 16:07:36 -140.624869 0.298144 BFGS: 36 16:07:36 -140.652629 0.303833 BFGS: 37 16:07:36 -140.688942 0.306996 BFGS: 38 16:07:36 -140.716605 0.311528 BFGS: 39 16:07:37 -140.744390 0.313650 BFGS: 40 16:07:37 -140.795964 0.317776 BFGS: 41 16:07:37 -140.828743 0.319861 BFGS: 42 16:07:37 -140.876566 0.321459 BFGS: 43 16:07:37 -140.902917 0.322875 BFGS: 44 16:07:37 -140.930389 0.319069 BFGS: 45 16:07:37 -140.957177 0.316556 BFGS: 46 16:07:38 -140.984233 0.311654 BFGS: 47 16:07:38 -141.016231 0.306196 BFGS: 48 16:07:38 -141.046076 0.303464 BFGS: 49 16:07:38 -141.085522 0.296899 BFGS: 50 16:07:38 -141.121230 0.290406 BFGS: 51 16:07:39 -141.154290 0.289212 BFGS: 52 16:07:39 -141.188188 0.286512 BFGS: 53 16:07:39 -141.218434 0.285336 BFGS: 54 16:07:39 -141.248981 0.281615 BFGS: 55 16:07:39 -141.276877 0.278619 BFGS: 56 16:07:39 -141.302103 0.274476 BFGS: 57 16:07:39 -141.333107 0.271729 BFGS: 58 16:07:39 -141.357166 0.268858 BFGS: 59 16:07:40 -141.397911 0.266762 BFGS: 60 16:07:40 -141.440715 0.270610 BFGS: 61 16:07:40 -141.464504 0.270840 BFGS: 62 16:07:40 -141.493496 0.270659 BFGS: 63 16:07:40 -141.516559 0.269996 BFGS: 64 16:07:40 -141.557694 0.272363 BFGS: 65 16:07:41 -141.579402 0.272247 BFGS: 66 16:07:41 -141.614823 0.270128 BFGS: 67 16:07:41 -141.646751 0.270790 BFGS: 68 16:07:41 -141.667800 0.269273 BFGS: 69 16:07:42 -141.688740 0.266888 BFGS: 70 16:07:42 -141.713919 0.269632 BFGS: 71 16:07:42 -141.739402 0.273866 BFGS: 72 16:07:42 -141.759103 0.274194 BFGS: 73 16:07:43 -141.786526 0.274372 BFGS: 74 16:07:43 -141.818894 0.274398 BFGS: 75 16:07:43 -141.837337 0.271545 BFGS: 76 16:07:43 -141.856269 0.271138 BFGS: 77 16:07:44 -141.873935 0.267179 BFGS: 78 16:07:44 -141.892426 0.265882 BFGS: 79 16:07:44 -141.924250 0.261240 BFGS: 80 16:07:44 -141.944355 0.256494 BFGS: 81 16:07:44 -141.968456 0.249277 BFGS: 82 16:07:45 -142.005281 0.244984 BFGS: 83 16:07:45 -142.021447 0.237210 BFGS: 84 16:07:45 -142.038882 0.227421 BFGS: 85 16:07:45 -142.054079 0.216077 BFGS: 86 16:07:45 -142.068582 0.203679 BFGS: 87 16:07:45 -142.095991 0.190610 BFGS: 88 16:07:46 -142.113763 0.185839 BFGS: 89 16:07:46 -142.135002 0.171404 BFGS: 90 16:07:46 -142.146737 0.163291 BFGS: 91 16:07:46 -142.162132 0.148139 BFGS: 92 16:07:47 -142.172709 0.138325 BFGS: 93 16:07:47 -142.192186 0.138731 BFGS: 94 16:07:47 -142.209104 0.139115 BFGS: 95 16:07:47 -142.232161 0.138352 BFGS: 96 16:07:48 -142.244020 0.137746 BFGS: 97 16:07:48 -142.254035 0.138739 BFGS: 98 16:07:48 -142.264357 0.155473 BFGS: 99 16:07:48 -142.277204 0.172281 BFGS: 100 16:07:49 -142.293071 0.188051 BFGS: 101 16:07:49 -142.307435 0.202784 BFGS: 102 16:07:49 -142.319551 0.214654 BFGS: 103 16:07:49 -142.329415 0.225148 BFGS: 104 16:07:50 -142.351753 0.229072 BFGS: 105 16:07:50 -142.371957 0.235010 BFGS: 106 16:07:50 -142.390288 0.235565 BFGS: 107 16:07:51 -142.452177 0.236673 BFGS: 108 16:07:51 -142.390733 0.395778 BFGS: 109 16:07:51 -142.445002 0.338067 BFGS: 110 16:07:51 -142.485090 0.340982 BFGS: 111 16:07:52 -142.510533 0.217552 BFGS: 112 16:07:52 -142.520885 0.150639 BFGS: 113 16:07:52 -142.540603 0.238418 BFGS: 114 16:07:52 -142.550088 0.261231 BFGS: 115 16:07:53 -142.592214 0.242637 BFGS: 116 16:07:53 -142.629673 0.193187 BFGS: 117 16:07:53 -142.645332 0.159463 BFGS: 118 16:07:54 -142.653125 0.217640 BFGS: 119 16:07:54 -142.655497 0.243862 BFGS: 120 16:07:54 -142.653046 0.215940 BFGS: 121 16:07:55 -142.658460 0.189144 BFGS: 122 16:07:55 -142.667730 0.172218 BFGS: 123 16:07:55 -142.676825 0.134564 BFGS: 124 16:07:55 -142.676935 0.099961 BFGS: 125 16:07:55 -142.679183 0.114303 BFGS: 126 16:07:55 -142.685027 0.135824 BFGS: 127 16:07:55 -142.692980 0.163706 BFGS: 128 16:07:55 -142.703754 0.150294 BFGS: 129 16:07:55 -142.712860 0.153997 BFGS: 130 16:07:56 -142.720455 0.139429 BFGS: 131 16:07:56 -142.738142 0.102528 BFGS: 132 16:07:56 -142.743307 0.084086 BFGS: 133 16:07:56 -142.746059 0.087768 BFGS: 134 16:07:56 -142.750884 0.099901 BFGS: 135 16:07:56 -142.759218 0.111675 BFGS: 136 16:07:56 -142.762395 0.103534 BFGS: 137 16:07:56 -142.764219 0.082971 BFGS: 138 16:07:56 -142.769152 0.082883 BFGS: 139 16:07:56 -142.770241 0.084087 BFGS: 140 16:07:56 -142.772196 0.096357 BFGS: 141 16:07:56 -142.772259 0.102598 BFGS: 142 16:07:57 -142.775856 0.116797 BFGS: 143 16:07:57 -142.775439 0.114254 BFGS: 144 16:07:57 -142.773805 0.106868 BFGS: 145 16:07:57 -142.772549 0.094400 BFGS: 146 16:07:57 -142.765982 0.095423 BFGS: 147 16:07:57 -142.766190 0.095057 BFGS: 148 16:07:57 -142.769596 0.092624 BFGS: 149 16:07:57 -142.773120 0.089374 BFGS: 150 16:07:57 -142.776722 0.092257 BFGS: 151 16:07:57 -142.795087 0.090128 BFGS: 152 16:07:57 -142.798528 0.097678 BFGS: 153 16:07:58 -142.803454 0.116466 BFGS: 154 16:07:58 -142.809237 0.123726 BFGS: 155 16:07:58 -142.822292 0.129368 BFGS: 156 16:07:58 -142.828210 0.138474 BFGS: 157 16:07:58 -142.840594 0.139654 BFGS: 158 16:07:58 -142.840937 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0.073799 BFGS: 459 16:09:14 -143.848471 0.073804 BFGS: 460 16:09:14 -143.848471 0.073804 BFGS: 461 16:09:15 -143.848471 0.073805 BFGS: 462 16:09:15 -143.848471 0.073806 BFGS: 463 16:09:15 -143.848471 0.073806 BFGS: 464 16:09:15 -143.848471 0.073807 BFGS: 465 16:09:16 -143.848471 0.073807 BFGS: 466 16:09:16 -143.848471 0.073809 BFGS: 467 16:09:16 -143.848471 0.073811 BFGS: 468 16:09:16 -143.848471 0.073814 BFGS: 469 16:09:17 -143.848471 0.073819 BFGS: 470 16:09:17 -143.848471 0.073828 BFGS: 471 16:09:17 -143.848471 0.073843 BFGS: 472 16:09:17 -143.848470 0.073867 BFGS: 473 16:09:18 -143.848470 0.073906 BFGS: 474 16:09:18 -143.848470 0.073971 BFGS: 475 16:09:18 -143.848470 0.074076 BFGS: 476 16:09:18 -143.848469 0.074248 BFGS: 477 16:09:19 -143.848469 0.074528 BFGS: 478 16:09:19 -143.848469 0.074983 BFGS: 479 16:09:19 -143.848471 0.075719 BFGS: 480 16:09:19 -143.848479 0.076903 BFGS: 481 16:09:20 -143.848505 0.078792 BFGS: 482 16:09:20 -143.848579 0.081760 BFGS: 483 16:09:20 -143.848784 0.086285 BFGS: 484 16:09:20 -143.849329 0.092751 BFGS: 485 16:09:21 -143.850701 0.100642 BFGS: 486 16:09:21 -143.853823 0.106240 BFGS: 487 16:09:21 -143.872771 0.097211 BFGS: 488 16:09:21 -143.884985 0.089325 BFGS: 489 16:09:22 -143.887782 0.059269 BFGS: 490 16:09:22 -143.895760 0.020583 BFGS: 491 16:09:22 -143.896186 0.009241 BFGS: 492 16:09:22 -143.896202 0.001471 BFGS: 493 16:09:22 -143.896204 0.000473 BFGS: 494 16:09:22 -143.896206 0.000414 BFGS: 495 16:09:23 -143.896207 0.000165 BFGS: 496 16:09:23 -143.896207 0.000090 BFGS: 497 16:09:23 -143.896207 0.000013 BFGS: 498 16:09:23 -143.896207 0.000004 BFGS: 499 16:09:23 -143.896207 0.000002 BFGS: 500 16:09:23 -143.896207 0.000000 BFGS: 501 16:09:24 -143.896207 0.000000 BFGS: 502 16:09:24 -143.896207 0.000000 BFGS: 503 16:09:24 -143.896207 0.000000 BFGS: 504 16:09:24 -143.896207 0.000000 Minimization converged after 504 steps. Maximum force component: 4.2093962852958435e-09 eV/Angstrom Maximum stress component: 2.596284785698247e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.1257813 0.69120732 0.1744559 ] [0.3742187 0.30879268 0.6744559 ] [0.8742187 0.19120732 0.3255441 ] [0.6257813 0.80879268 0.8255441 ] [0.99668808 0.91169565 0.05631199] [0.50331192 0.08830435 0.55631199] [0.00331192 0.41169565 0.44368801] [0.49668808 0.58830435 0.94368801] [0.77354506 0.53489808 0.19704361] [0.72645494 0.46510192 0.69704361] [0.22645494 0.03489808 0.30295639] [0.27354506 0.96510192 0.80295639] [0.594913 0.38351118 0.32910077] [0.905087 0.61648882 0.82910077] [0.405087 0.88351118 0.17089923] [0.094913 0.11648882 0.67089923] [0.59592825 0.18034232 0.99214215] [0.90407175 0.81965768 0.49214215] [0.40407175 0.68034232 0.50785785] [0.09592825 0.31965768 0.00785785] [0.79992829 0.09174663 0.8540235 ] [0.70007171 0.90825337 0.3540235 ] [0.20007171 0.59174663 0.6459765 ] [0.29992829 0.40825337 0.1459765 ] [0.9792619 0.74343747 0.15031361] [0.5207381 0.25656253 0.65031361] [0.0207381 0.24343747 0.34968639] [0.4792619 0.75656253 0.84968639] [0.62854405 0.54544569 0.24663105] [0.87145595 0.45455431 0.74663105] [0.37145595 0.04544569 0.25336895] [0.12854405 0.95455431 0.75336895] [0.72777913 0.09787447 0.04460171] [0.77222087 0.90212553 0.54460171] [0.27222087 0.59787447 0.45539829] [0.22777913 0.40212553 0.95539829]] cellpar = Cell([6.7746125853541885, 5.737401764672225, 4.7094494918081065]) forces = [[-1.48362114e-09 1.14310982e-09 3.96360833e-10] [ 1.48362114e-09 -1.14310982e-09 3.96360833e-10] [ 1.48362114e-09 1.14310982e-09 -3.96360833e-10] [-1.48362114e-09 -1.14310982e-09 -3.96360833e-10] [ 4.44714256e-10 -1.46457103e-09 1.89197325e-09] [-4.44714256e-10 1.46457103e-09 1.89197325e-09] [-4.44714256e-10 -1.46457103e-09 -1.89197325e-09] [ 4.44714256e-10 1.46457103e-09 -1.89197325e-09] [-5.42193445e-10 2.27091772e-09 1.22263515e-10] [ 5.42193445e-10 -2.27091772e-09 1.22263515e-10] [ 5.42193445e-10 2.27091772e-09 -1.22263515e-10] [-5.42193445e-10 -2.27091772e-09 -1.22263515e-10] [-7.28545199e-10 2.03402216e-09 1.48790332e-09] [ 7.28545199e-10 -2.03402216e-09 1.48790332e-09] [ 7.28545199e-10 2.03402216e-09 -1.48790332e-09] [-7.28545199e-10 -2.03402216e-09 -1.48790332e-09] [-6.70599424e-10 -3.06866863e-10 -2.70487861e-09] [ 6.70599424e-10 3.06866863e-10 -2.70487861e-09] [ 6.70599424e-10 -3.06866863e-10 2.70487861e-09] [-6.70599424e-10 3.06866863e-10 2.70487861e-09] [ 6.64199935e-11 2.29069212e-09 -5.57755331e-10] [-6.64199935e-11 -2.29069212e-09 -5.57755331e-10] [-6.64199935e-11 2.29069212e-09 5.57755331e-10] [ 6.64199935e-11 -2.29069212e-09 5.57755331e-10] [-2.56949269e-09 -1.99561642e-09 2.84031662e-09] [ 2.56949269e-09 1.99561642e-09 2.84031662e-09] [ 2.56949269e-09 -1.99561642e-09 -2.84031662e-09] [-2.56949269e-09 1.99561642e-09 -2.84031662e-09] [ 1.32488373e-09 -4.20939629e-09 2.36820070e-09] [-1.32488373e-09 4.20939629e-09 2.36820070e-09] [-1.32488373e-09 -4.20939629e-09 -2.36820070e-09] [ 1.32488373e-09 4.20939629e-09 -2.36820070e-09] [ 1.17549136e-09 1.89132112e-09 3.72030403e-09] [-1.17549136e-09 -1.89132112e-09 3.72030403e-09] [-1.17549136e-09 1.89132112e-09 -3.72030403e-09] [ 1.17549136e-09 -1.89132112e-09 -3.72030403e-09]] stress = [2.59628479e-10 2.18647523e-10 1.37365657e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.968072523069104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1