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 13:38:56 -138.983826 2.320118 BFGS: 1 13:38:57 -139.615252 0.800788 BFGS: 2 13:38:58 -139.710458 0.377508 BFGS: 3 13:38:59 -139.756051 0.269580 BFGS: 4 13:39:00 -139.790094 0.226250 BFGS: 5 13:39:01 -139.807392 0.212533 BFGS: 6 13:39:02 -139.825512 0.235212 BFGS: 7 13:39:03 -139.860640 0.287428 BFGS: 8 13:39:05 -139.906125 0.414457 BFGS: 9 13:39:06 -139.963924 0.448172 BFGS: 10 13:39:07 -140.012657 0.409603 BFGS: 11 13:39:08 -140.061865 0.307428 BFGS: 12 13:39:09 -140.096071 0.307488 BFGS: 13 13:39:10 -140.128259 0.308947 BFGS: 14 13:39:11 -140.159337 0.293052 BFGS: 15 13:39:12 -140.180226 0.283439 BFGS: 16 13:39:13 -140.211508 0.275666 BFGS: 17 13:39:15 -140.236808 0.276941 BFGS: 18 13:39:16 -140.274880 0.306417 BFGS: 19 13:39:17 -140.301556 0.328556 BFGS: 20 13:39:18 -140.343414 0.353275 BFGS: 21 13:39:19 -140.380309 0.360921 BFGS: 22 13:39:20 -140.408757 0.376203 BFGS: 23 13:39:21 -140.471228 0.375898 BFGS: 24 13:39:22 -140.505794 0.379408 BFGS: 25 13:39:23 -140.531676 0.375403 BFGS: 26 13:39:25 -140.560496 0.367561 BFGS: 27 13:39:26 -140.632239 0.358832 BFGS: 28 13:39:27 -140.665657 0.341973 BFGS: 29 13:39:28 -140.695382 0.335481 BFGS: 30 13:39:29 -140.740661 0.330376 BFGS: 31 13:39:30 -140.794035 0.328310 BFGS: 32 13:39:32 -140.829051 0.330078 BFGS: 33 13:39:33 -140.867965 0.333681 BFGS: 34 13:39:35 -140.896880 0.344642 BFGS: 35 13:39:36 -140.936111 0.349442 BFGS: 36 13:39:37 -140.970133 0.355269 BFGS: 37 13:39:38 -141.009544 0.357977 BFGS: 38 13:39:39 -141.044256 0.359969 BFGS: 39 13:39:40 -141.088569 0.361714 BFGS: 40 13:39:42 -141.122458 0.357754 BFGS: 41 13:39:43 -141.150194 0.356689 BFGS: 42 13:39:44 -141.198884 0.343727 BFGS: 43 13:39:46 -141.225322 0.347265 BFGS: 44 13:39:47 -141.266759 0.341718 BFGS: 45 13:39:49 -141.305034 0.344062 BFGS: 46 13:39:50 -141.348504 0.345706 BFGS: 47 13:39:51 -141.373911 0.347028 BFGS: 48 13:39:52 -141.403292 0.345709 BFGS: 49 13:39:53 -141.439866 0.344027 BFGS: 50 13:39:55 -141.465223 0.341816 BFGS: 51 13:39:57 -141.490646 0.337783 BFGS: 52 13:39:59 -141.515443 0.332949 BFGS: 53 13:40:00 -141.540072 0.326902 BFGS: 54 13:40:01 -141.572241 0.320064 BFGS: 55 13:40:03 -141.603363 0.311579 BFGS: 56 13:40:05 -141.634512 0.303454 BFGS: 57 13:40:06 -141.658716 0.294762 BFGS: 58 13:40:07 -141.680822 0.285714 BFGS: 59 13:40:09 -141.703545 0.275558 BFGS: 60 13:40:10 -141.724418 0.264718 BFGS: 61 13:40:11 -141.744440 0.253420 BFGS: 62 13:40:13 -141.784091 0.241674 BFGS: 63 13:40:14 -141.816132 0.229169 BFGS: 64 13:40:15 -141.834008 0.217137 BFGS: 65 13:40:16 -141.851044 0.204187 BFGS: 66 13:40:17 -141.867558 0.189594 BFGS: 67 13:40:18 -141.885056 0.177728 BFGS: 68 13:40:19 -141.900093 0.167496 BFGS: 69 13:40:21 -141.917343 0.168646 BFGS: 70 13:40:23 -141.933661 0.156994 BFGS: 71 13:40:25 -141.947591 0.163667 BFGS: 72 13:40:27 -141.966387 0.154528 BFGS: 73 13:40:28 -141.991059 0.162755 BFGS: 74 13:40:30 -142.002708 0.160119 BFGS: 75 13:40:32 -142.013711 0.165202 BFGS: 76 13:40:33 -142.033325 0.167473 BFGS: 77 13:40:34 -142.044116 0.173935 BFGS: 78 13:40:36 -142.070221 0.180071 BFGS: 79 13:40:37 -142.086924 0.187598 BFGS: 80 13:40:38 -142.097726 0.195568 BFGS: 81 13:40:39 -142.108722 0.204568 BFGS: 82 13:40:41 -142.132974 0.214661 BFGS: 83 13:40:42 -142.144304 0.223482 BFGS: 84 13:40:43 -142.164652 0.236204 BFGS: 85 13:40:45 -142.189373 0.244453 BFGS: 86 13:40:47 -142.208932 0.256333 BFGS: 87 13:40:49 -142.227269 0.269263 BFGS: 88 13:40:51 -142.268196 0.280814 BFGS: 89 13:40:52 -142.286741 0.288887 BFGS: 90 13:40:54 -142.312870 0.299040 BFGS: 91 13:40:56 -142.331003 0.307591 BFGS: 92 13:40:57 -142.357879 0.318892 BFGS: 93 13:40:59 -142.381559 0.323698 BFGS: 94 13:41:00 -142.421579 0.322020 BFGS: 95 13:41:01 -142.461954 0.295598 BFGS: 96 13:41:03 -142.492751 0.266839 BFGS: 97 13:41:05 -142.515324 0.254508 BFGS: 98 13:41:06 -142.518255 0.217251 BFGS: 99 13:41:08 -142.534226 0.184915 BFGS: 100 13:41:09 -142.538297 0.167722 BFGS: 101 13:41:11 -142.534146 0.148174 BFGS: 102 13:41:12 -142.534791 0.135963 BFGS: 103 13:41:14 -142.542404 0.134216 BFGS: 104 13:41:15 -142.548054 0.135938 BFGS: 105 13:41:17 -142.556162 0.145770 BFGS: 106 13:41:18 -142.573596 0.171589 BFGS: 107 13:41:19 -142.566451 0.194114 BFGS: 108 13:41:21 -142.578850 0.184314 BFGS: 109 13:41:22 -142.594803 0.159531 BFGS: 110 13:41:23 -142.612549 0.132766 BFGS: 111 13:41:24 -142.636184 0.110665 BFGS: 112 13:41:26 -142.641921 0.102012 BFGS: 113 13:41:28 -142.647604 0.095034 BFGS: 114 13:41:31 -142.653257 0.079726 BFGS: 115 13:41:33 -142.680898 0.095089 BFGS: 116 13:41:34 -142.696363 0.148620 BFGS: 117 13:41:37 -142.690917 0.178945 BFGS: 118 13:41:38 -142.688572 0.185778 BFGS: 119 13:41:40 -142.703689 0.175694 BFGS: 120 13:41:42 -142.710476 0.184738 BFGS: 121 13:41:43 -142.742003 0.187002 BFGS: 122 13:41:45 -142.774616 0.238230 BFGS: 123 13:41:46 -142.791486 0.222042 BFGS: 124 13:41:48 -142.812321 0.258913 BFGS: 125 13:41:49 -142.826493 0.229422 BFGS: 126 13:41:51 -142.837608 0.231774 BFGS: 127 13:41:52 -142.871136 0.198410 BFGS: 128 13:41:54 -142.881257 0.204704 BFGS: 129 13:41:56 -142.928228 0.166667 BFGS: 130 13:41:57 -142.938762 0.148861 BFGS: 131 13:41:58 -142.949050 0.149927 BFGS: 132 13:42:00 -142.976901 0.156831 BFGS: 133 13:42:02 -142.986652 0.162272 BFGS: 134 13:42:03 -142.994993 0.164041 BFGS: 135 13:42:05 -143.015156 0.165454 BFGS: 136 13:42:08 -143.028609 0.159993 BFGS: 137 13:42:10 -143.036607 0.176607 BFGS: 138 13:42:12 -143.049060 0.148441 BFGS: 139 13:42:13 -143.052012 0.414918 BFGS: 140 13:42:15 -143.056457 0.246172 BFGS: 141 13:42:16 -143.075501 0.142869 BFGS: 142 13:42:17 -143.083090 0.110527 BFGS: 143 13:42:19 -143.094805 0.109701 BFGS: 144 13:42:21 -143.102926 0.110218 BFGS: 145 13:42:23 -143.106971 0.106874 BFGS: 146 13:42:24 -143.118080 0.130816 BFGS: 147 13:42:26 -143.144389 0.124869 BFGS: 148 13:42:27 -143.148853 0.114024 BFGS: 149 13:42:29 -143.152170 0.118549 BFGS: 150 13:42:30 -143.155471 0.125923 BFGS: 151 13:42:31 -143.160841 0.160564 BFGS: 152 13:42:33 -143.174384 0.189716 BFGS: 153 13:42:35 -143.185147 0.174797 BFGS: 154 13:42:37 -143.196875 0.104138 BFGS: 155 13:42:39 -143.199419 0.109406 BFGS: 156 13:42:40 -143.197869 0.097992 BFGS: 157 13:42:42 -143.201405 0.068767 BFGS: 158 13:42:43 -143.204408 0.061500 BFGS: 159 13:42:45 -143.231596 0.059641 BFGS: 160 13:42:46 -143.240574 0.064409 BFGS: 161 13:42:48 -143.256826 0.061117 BFGS: 162 13:42:49 -143.259440 0.065323 BFGS: 163 13:42:51 -143.262300 0.087523 BFGS: 164 13:42:52 -143.270039 0.097231 BFGS: 165 13:42:54 -143.275145 0.084615 BFGS: 166 13:42:55 -143.274284 0.091939 BFGS: 167 13:42:57 -143.272899 0.089056 BFGS: 168 13:42:58 -143.264419 0.072941 BFGS: 169 13:42:59 -143.266712 0.087309 BFGS: 170 13:43:01 -143.269977 0.111936 BFGS: 171 13:43:03 -143.265859 0.127766 BFGS: 172 13:43:06 -143.277870 0.134914 BFGS: 173 13:43:08 -143.285625 0.142715 BFGS: 174 13:43:10 -143.296422 0.170607 BFGS: 175 13:43:13 -143.327696 0.203661 BFGS: 176 13:43:15 -143.341160 0.207188 BFGS: 177 13:43:17 -143.352423 0.236106 BFGS: 178 13:43:18 -143.362006 0.263691 BFGS: 179 13:43:20 -143.370710 0.286650 BFGS: 180 13:43:22 -143.376050 0.309249 BFGS: 181 13:43:25 -143.384686 0.326525 BFGS: 182 13:43:27 -143.389039 0.339411 BFGS: 183 13:43:28 -143.425729 0.348398 BFGS: 184 13:43:30 -143.433070 0.352794 BFGS: 185 13:43:31 -143.449482 0.352390 BFGS: 186 13:43:33 -143.456053 0.346825 BFGS: 187 13:43:35 -143.462840 0.333466 BFGS: 188 13:43:36 -143.471912 0.321927 BFGS: 189 13:43:38 -143.479625 0.296601 BFGS: 190 13:43:40 -143.497624 0.285547 BFGS: 191 13:43:41 -143.506397 0.233079 BFGS: 192 13:43:43 -143.504947 0.218979 BFGS: 193 13:43:44 -143.517330 0.163010 BFGS: 194 13:43:46 -143.537686 0.097390 BFGS: 195 13:43:48 -143.540973 0.113330 BFGS: 196 13:43:49 -143.539676 0.155800 BFGS: 197 13:43:50 -143.550359 0.163726 BFGS: 198 13:43:51 -143.555002 0.149421 BFGS: 199 13:43:53 -143.559651 0.091249 BFGS: 200 13:43:55 -143.565479 0.073013 BFGS: 201 13:43:56 -143.567383 0.078629 BFGS: 202 13:43:58 -143.563004 0.085725 BFGS: 203 13:44:00 -143.564908 0.089813 BFGS: 204 13:44:02 -143.570805 0.088801 BFGS: 205 13:44:04 -143.569109 0.096595 BFGS: 206 13:44:06 -143.573128 0.104003 BFGS: 207 13:44:07 -143.575888 0.125071 BFGS: 208 13:44:09 -143.587517 0.137905 BFGS: 209 13:44:11 -143.591171 0.150642 BFGS: 210 13:44:13 -143.591330 0.156111 BFGS: 211 13:44:15 -143.596209 0.156603 BFGS: 212 13:44:17 -143.590347 0.148465 BFGS: 213 13:44:19 -143.600077 0.121855 BFGS: 214 13:44:20 -143.605439 0.102200 BFGS: 215 13:44:22 -143.602203 0.091193 BFGS: 216 13:44:23 -143.605362 0.094181 BFGS: 217 13:44:25 -143.605639 0.094264 BFGS: 218 13:44:27 -143.600430 0.085895 BFGS: 219 13:44:28 -143.604425 0.074067 BFGS: 220 13:44:29 -143.609865 0.067840 BFGS: 221 13:44:31 -143.611750 0.063399 BFGS: 222 13:44:32 -143.613417 0.058627 BFGS: 223 13:44:34 -143.616237 0.053970 BFGS: 224 13:44:35 -143.617950 0.063092 BFGS: 225 13:44:36 -143.613098 0.072056 BFGS: 226 13:44:37 -143.607478 0.072948 BFGS: 227 13:44:38 -143.610267 0.077730 BFGS: 228 13:44:40 -143.612936 0.084662 BFGS: 229 13:44:42 -143.611840 0.089279 BFGS: 230 13:44:43 -143.614867 0.097651 BFGS: 231 13:44:44 -143.617391 0.109506 BFGS: 232 13:44:45 -143.620336 0.117877 BFGS: 233 13:44:48 -143.634033 0.121698 BFGS: 234 13:44:50 -143.636687 0.123912 BFGS: 235 13:44:51 -143.639428 0.123503 BFGS: 236 13:44:53 -143.644080 0.121248 BFGS: 237 13:44:55 -143.646317 0.117369 BFGS: 238 13:44:57 -143.648345 0.110675 BFGS: 239 13:44:59 -143.650191 0.101214 BFGS: 240 13:45:01 -143.652782 0.088536 BFGS: 241 13:45:03 -143.654821 0.071265 BFGS: 242 13:45:06 -143.648906 0.063302 BFGS: 243 13:45:07 -143.642140 0.061143 BFGS: 244 13:45:09 -143.636758 0.082633 BFGS: 245 13:45:11 -143.639423 0.074679 BFGS: 246 13:45:13 -143.641500 0.052220 BFGS: 247 13:45:15 -143.642480 0.026157 BFGS: 248 13:45:17 -143.643027 0.026323 BFGS: 249 13:45:18 -143.643340 0.028010 BFGS: 250 13:45:21 -143.643484 0.026258 BFGS: 251 13:45:23 -143.643606 0.024931 BFGS: 252 13:45:25 -143.643831 0.022526 BFGS: 253 13:45:27 -143.647605 0.022314 BFGS: 254 13:45:29 -143.640124 0.036113 BFGS: 255 13:45:32 -143.643254 0.047487 BFGS: 256 13:45:34 -143.644184 0.033786 BFGS: 257 13:45:37 -143.641394 0.023978 BFGS: 258 13:45:39 -143.649694 0.023963 BFGS: 259 13:45:40 -143.649835 0.024789 BFGS: 260 13:45:42 -143.649943 0.024360 BFGS: 261 13:45:44 -143.645287 0.022422 BFGS: 262 13:45:47 -143.645367 0.021626 BFGS: 263 13:45:49 -143.645459 0.021425 BFGS: 264 13:45:51 -143.645564 0.022814 BFGS: 265 13:45:53 -143.645817 0.025301 BFGS: 266 13:45:54 -143.646268 0.030120 BFGS: 267 13:45:56 -143.647029 0.040746 BFGS: 268 13:45:58 -143.649825 0.044608 BFGS: 269 13:46:00 -143.647644 0.045377 BFGS: 270 13:46:02 -143.648575 0.045169 BFGS: 271 13:46:03 -143.663860 0.043312 BFGS: 272 13:46:05 -143.664846 0.041233 BFGS: 273 13:46:07 -143.665863 0.039590 BFGS: 274 13:46:09 -143.666873 0.037724 BFGS: 275 13:46:10 -143.679964 0.034901 BFGS: 276 13:46:13 -143.680898 0.033790 BFGS: 277 13:46:15 -143.681772 0.031478 BFGS: 278 13:46:16 -143.685004 0.027726 BFGS: 279 13:46:18 -143.690130 0.025195 BFGS: 280 13:46:20 -143.678831 0.021623 BFGS: 281 13:46:22 -143.687820 0.021208 BFGS: 282 13:46:24 -143.688291 0.019254 BFGS: 283 13:46:26 -143.677265 0.017750 BFGS: 284 13:46:28 -143.677621 0.017818 BFGS: 285 13:46:31 -143.677885 0.018417 BFGS: 286 13:46:33 -143.687165 0.019273 BFGS: 287 13:46:35 -143.678284 0.020113 BFGS: 288 13:46:37 -143.678681 0.023056 BFGS: 289 13:46:39 -143.679025 0.025002 BFGS: 290 13:46:42 -143.680602 0.025642 BFGS: 291 13:46:43 -143.680928 0.026447 BFGS: 292 13:46:45 -143.672319 0.026207 BFGS: 293 13:46:47 -143.662141 0.024960 BFGS: 294 13:46:48 -143.662693 0.023805 BFGS: 295 13:46:50 -143.663720 0.039686 BFGS: 296 13:46:51 -143.660856 0.044715 BFGS: 297 13:46:53 -143.661872 0.046628 BFGS: 298 13:46:55 -143.641807 0.041085 BFGS: 299 13:46:56 -143.635077 0.040746 BFGS: 300 13:46:58 -143.635899 0.031905 BFGS: 301 13:46:59 -143.630772 0.025696 BFGS: 302 13:47:01 -143.631260 0.029014 BFGS: 303 13:47:03 -143.626983 0.016023 BFGS: 304 13:47:05 -143.627436 0.016006 BFGS: 305 13:47:06 -143.627919 0.021088 BFGS: 306 13:47:08 -143.628543 0.040034 BFGS: 307 13:47:10 -143.629512 0.035019 BFGS: 308 13:47:11 -143.630331 0.037065 BFGS: 309 13:47:13 -143.631121 0.041941 BFGS: 310 13:47:15 -143.631934 0.046092 BFGS: 311 13:47:16 -143.632765 0.050941 BFGS: 312 13:47:18 -143.642302 0.053793 BFGS: 313 13:47:20 -143.652174 0.063555 BFGS: 314 13:47:22 -143.652881 0.077012 BFGS: 315 13:47:24 -143.653841 0.073292 BFGS: 316 13:47:26 -143.654943 0.073627 BFGS: 317 13:47:28 -143.656267 0.071190 BFGS: 318 13:47:31 -143.653476 0.067160 BFGS: 319 13:47:33 -143.655137 0.065444 BFGS: 320 13:47:34 -143.661240 0.119189 BFGS: 321 13:47:37 -143.661795 0.122044 BFGS: 322 13:47:38 -143.672772 0.121474 BFGS: 323 13:47:40 -143.673668 0.114670 BFGS: 324 13:47:42 -143.679049 0.087450 BFGS: 325 13:47:45 -143.683884 0.094206 BFGS: 326 13:47:48 -143.693127 0.175194 BFGS: 327 13:47:51 -143.675872 0.083134 BFGS: 328 13:47:53 -143.677898 0.071101 BFGS: 329 13:47:55 -143.681018 0.054469 BFGS: 330 13:47:56 -143.686358 0.073327 BFGS: 331 13:47:58 -143.689019 0.073268 BFGS: 332 13:47:59 -143.691390 0.045250 BFGS: 333 13:48:00 -143.711991 0.058468 BFGS: 334 13:48:02 -143.722654 0.060066 BFGS: 335 13:48:04 -143.722358 0.065127 BFGS: 336 13:48:06 -143.732616 0.059355 BFGS: 337 13:48:09 -143.733585 0.057057 BFGS: 338 13:48:10 -143.734875 0.054859 BFGS: 339 13:48:13 -143.738687 0.055828 BFGS: 340 13:48:15 -143.750195 0.058300 BFGS: 341 13:48:17 -143.751547 0.060910 BFGS: 342 13:48:19 -143.750449 0.061937 BFGS: 343 13:48:20 -143.750572 0.062540 BFGS: 344 13:48:22 -143.748402 0.059491 BFGS: 345 13:48:24 -143.760933 0.073743 BFGS: 346 13:48:26 -143.763983 0.071906 BFGS: 347 13:48:28 -143.764078 0.077539 BFGS: 348 13:48:30 -143.765154 0.041640 BFGS: 349 13:48:32 -143.765968 0.032936 BFGS: 350 13:48:34 -143.767550 0.031709 BFGS: 351 13:48:37 -143.768468 0.031890 BFGS: 352 13:48:39 -143.770625 0.035224 BFGS: 353 13:48:41 -143.765047 0.041681 BFGS: 354 13:48:43 -143.759549 0.037091 BFGS: 355 13:48:44 -143.760940 0.036182 BFGS: 356 13:48:46 -143.760956 0.030623 BFGS: 357 13:48:47 -143.750135 0.029191 BFGS: 358 13:48:49 -143.744851 0.031453 BFGS: 359 13:48:50 -143.746221 0.031377 BFGS: 360 13:48:52 -143.747352 0.027899 BFGS: 361 13:48:53 -143.748986 0.026737 BFGS: 362 13:48:55 -143.752487 0.029449 BFGS: 363 13:48:58 -143.752941 0.031470 BFGS: 364 13:48:59 -143.744261 0.032749 BFGS: 365 13:49:01 -143.744611 0.034637 BFGS: 366 13:49:04 -143.744878 0.035670 BFGS: 367 13:49:07 -143.745189 0.037961 BFGS: 368 13:49:10 -143.748650 0.039279 BFGS: 369 13:49:12 -143.748935 0.040649 BFGS: 370 13:49:15 -143.749162 0.039628 BFGS: 371 13:49:16 -143.750734 0.035918 BFGS: 372 13:49:18 -143.750927 0.033740 BFGS: 373 13:49:20 -143.751097 0.037924 BFGS: 374 13:49:22 -143.751168 0.037158 BFGS: 375 13:49:23 -143.751235 0.043006 BFGS: 376 13:49:24 -143.751260 0.045922 BFGS: 377 13:49:26 -143.751292 0.053859 BFGS: 378 13:49:28 -143.751294 0.054179 BFGS: 379 13:49:30 -143.751300 0.054825 BFGS: 380 13:49:32 -143.751305 0.055457 BFGS: 381 13:49:34 -143.751320 0.056085 BFGS: 382 13:49:36 -143.751353 0.057709 BFGS: 383 13:49:38 -143.751443 0.059312 BFGS: 384 13:49:40 -143.751672 0.062285 BFGS: 385 13:49:42 -143.752046 0.064846 BFGS: 386 13:49:44 -143.752792 0.065890 BFGS: 387 13:49:45 -143.754779 0.061464 BFGS: 388 13:49:46 -143.756166 0.048100 BFGS: 389 13:49:48 -143.751953 0.032752 BFGS: 390 13:49:49 -143.752530 0.017305 BFGS: 391 13:49:51 -143.752670 0.006890 BFGS: 392 13:49:53 -143.752709 0.003687 BFGS: 393 13:49:54 -143.752719 0.003024 BFGS: 394 13:49:57 -143.752724 0.002977 BFGS: 395 13:49:59 -143.752726 0.002961 BFGS: 396 13:50:00 -143.752726 0.003268 BFGS: 397 13:50:02 -143.752726 0.003529 BFGS: 398 13:50:04 -143.752724 0.004874 BFGS: 399 13:50:05 -143.752724 0.005098 BFGS: 400 13:50:07 -143.752724 0.005673 BFGS: 401 13:50:09 -143.752726 0.006551 BFGS: 402 13:50:11 -143.752734 0.007987 BFGS: 403 13:50:12 -143.752754 0.009502 BFGS: 404 13:50:14 -143.752793 0.008961 BFGS: 405 13:50:16 -143.755161 0.004921 BFGS: 406 13:50:17 -143.755163 0.003386 BFGS: 407 13:50:19 -143.755188 0.000989 BFGS: 408 13:50:21 -143.755190 0.000596 BFGS: 409 13:50:23 -143.755192 0.000305 BFGS: 410 13:50:26 -143.755192 0.000257 BFGS: 411 13:50:28 -143.755192 0.000256 BFGS: 412 13:50:30 -143.755191 0.000254 BFGS: 413 13:50:31 -143.755191 0.000376 BFGS: 414 13:50:33 -143.755191 0.000505 BFGS: 415 13:50:35 -143.755191 0.000798 BFGS: 416 13:50:36 -143.755191 0.001038 BFGS: 417 13:50:38 -143.755190 0.001099 BFGS: 418 13:50:40 -143.755190 0.000744 BFGS: 419 13:50:42 -143.755190 0.000230 BFGS: 420 13:50:44 -143.755190 0.000036 BFGS: 421 13:50:46 -143.755190 0.000009 BFGS: 422 13:50:47 -143.755190 0.000004 BFGS: 423 13:50:50 -143.755190 0.000001 BFGS: 424 13:50:52 -143.755190 0.000000 BFGS: 425 13:50:55 -143.755190 0.000000 BFGS: 426 13:50:57 -143.755190 0.000000 BFGS: 427 13:50:58 -143.755190 0.000000 BFGS: 428 13:51:00 -143.755190 0.000000 BFGS: 429 13:51:02 -143.755190 0.000000 BFGS: 430 13:51:03 -143.755190 0.000000 BFGS: 431 13:51:05 -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 13:52:39 -139.033397 1.802167 BFGS: 1 13:52:40 -139.504208 0.769345 BFGS: 2 13:52:42 -139.632782 0.386193 BFGS: 3 13:52:43 -139.677718 0.261194 BFGS: 4 13:52:44 -139.707429 0.220407 BFGS: 5 13:52:46 -139.718517 0.153012 BFGS: 6 13:52:46 -139.728034 0.151015 BFGS: 7 13:52:48 -139.750098 0.252464 BFGS: 8 13:52:49 -139.780361 0.309899 BFGS: 9 13:52:50 -139.824106 0.323227 BFGS: 10 13:52:51 -139.854465 0.304060 BFGS: 11 13:52:52 -139.881596 0.234498 BFGS: 12 13:52:53 -139.908729 0.249209 BFGS: 13 13:52:54 -139.935135 0.254365 BFGS: 14 13:52:55 -139.950791 0.255733 BFGS: 15 13:52:58 -139.975121 0.253478 BFGS: 16 13:53:00 -140.001435 0.264108 BFGS: 17 13:53:02 -140.035977 0.286797 BFGS: 18 13:53:03 -140.059286 0.328966 BFGS: 19 13:53:04 -140.087268 0.347911 BFGS: 20 13:53:07 -140.113457 0.343730 BFGS: 21 13:53:08 -140.138810 0.331302 BFGS: 22 13:53:10 -140.183079 0.314119 BFGS: 23 13:53:11 -140.208470 0.302390 BFGS: 24 13:53:13 -140.235069 0.288101 BFGS: 25 13:53:14 -140.268429 0.277560 BFGS: 26 13:53:15 -140.297217 0.283606 BFGS: 27 13:53:16 -140.334732 0.288314 BFGS: 28 13:53:17 -140.375422 0.290727 BFGS: 29 13:53:19 -140.415827 0.290679 BFGS: 30 13:53:20 -140.443944 0.294210 BFGS: 31 13:53:21 -140.473162 0.293880 BFGS: 32 13:53:22 -140.510911 0.294775 BFGS: 33 13:53:24 -140.538232 0.290776 BFGS: 34 13:53:26 -140.586101 0.290954 BFGS: 35 13:53:27 -140.624869 0.298144 BFGS: 36 13:53:29 -140.652629 0.303833 BFGS: 37 13:53:31 -140.688942 0.306996 BFGS: 38 13:53:33 -140.716605 0.311528 BFGS: 39 13:53:34 -140.744390 0.313650 BFGS: 40 13:53:36 -140.795964 0.317776 BFGS: 41 13:53:37 -140.828743 0.319861 BFGS: 42 13:53:38 -140.876566 0.321459 BFGS: 43 13:53:39 -140.902917 0.322875 BFGS: 44 13:53:41 -140.930389 0.319069 BFGS: 45 13:53:42 -140.957177 0.316556 BFGS: 46 13:53:43 -140.984233 0.311654 BFGS: 47 13:53:44 -141.016231 0.306196 BFGS: 48 13:53:45 -141.046076 0.303464 BFGS: 49 13:53:46 -141.085522 0.296899 BFGS: 50 13:53:48 -141.121230 0.290406 BFGS: 51 13:53:49 -141.154290 0.289212 BFGS: 52 13:53:51 -141.188188 0.286512 BFGS: 53 13:53:52 -141.218434 0.285336 BFGS: 54 13:53:54 -141.248981 0.281615 BFGS: 55 13:53:55 -141.276877 0.278619 BFGS: 56 13:53:57 -141.302103 0.274476 BFGS: 57 13:53:58 -141.333107 0.271729 BFGS: 58 13:54:00 -141.357166 0.268858 BFGS: 59 13:54:01 -141.397911 0.266762 BFGS: 60 13:54:03 -141.440715 0.270610 BFGS: 61 13:54:04 -141.464504 0.270840 BFGS: 62 13:54:05 -141.493496 0.270659 BFGS: 63 13:54:07 -141.516559 0.269996 BFGS: 64 13:54:08 -141.557694 0.272363 BFGS: 65 13:54:10 -141.579402 0.272247 BFGS: 66 13:54:11 -141.614823 0.270128 BFGS: 67 13:54:13 -141.646751 0.270790 BFGS: 68 13:54:14 -141.667800 0.269273 BFGS: 69 13:54:16 -141.688740 0.266888 BFGS: 70 13:54:17 -141.713919 0.269632 BFGS: 71 13:54:19 -141.739402 0.273866 BFGS: 72 13:54:21 -141.759103 0.274194 BFGS: 73 13:54:22 -141.786526 0.274372 BFGS: 74 13:54:24 -141.818894 0.274398 BFGS: 75 13:54:25 -141.837337 0.271545 BFGS: 76 13:54:26 -141.856269 0.271138 BFGS: 77 13:54:29 -141.873935 0.267179 BFGS: 78 13:54:31 -141.892426 0.265882 BFGS: 79 13:54:33 -141.924250 0.261240 BFGS: 80 13:54:34 -141.944355 0.256494 BFGS: 81 13:54:36 -141.968456 0.249277 BFGS: 82 13:54:37 -142.005281 0.244984 BFGS: 83 13:54:39 -142.021447 0.237210 BFGS: 84 13:54:40 -142.038882 0.227421 BFGS: 85 13:54:41 -142.054079 0.216077 BFGS: 86 13:54:43 -142.068582 0.203679 BFGS: 87 13:54:44 -142.095991 0.190610 BFGS: 88 13:54:45 -142.113763 0.185839 BFGS: 89 13:54:47 -142.135002 0.171404 BFGS: 90 13:54:48 -142.146737 0.163291 BFGS: 91 13:54:50 -142.162132 0.148139 BFGS: 92 13:54:52 -142.172709 0.138325 BFGS: 93 13:54:55 -142.192186 0.138731 BFGS: 94 13:54:57 -142.209104 0.139115 BFGS: 95 13:55:00 -142.232161 0.138352 BFGS: 96 13:55:01 -142.244020 0.137746 BFGS: 97 13:55:03 -142.254035 0.138739 BFGS: 98 13:55:05 -142.264357 0.155473 BFGS: 99 13:55:06 -142.277204 0.172281 BFGS: 100 13:55:08 -142.293071 0.188051 BFGS: 101 13:55:09 -142.307435 0.202784 BFGS: 102 13:55:10 -142.319551 0.214654 BFGS: 103 13:55:12 -142.329415 0.225148 BFGS: 104 13:55:14 -142.351753 0.229072 BFGS: 105 13:55:15 -142.371957 0.235010 BFGS: 106 13:55:17 -142.390288 0.235565 BFGS: 107 13:55:19 -142.452177 0.236673 BFGS: 108 13:55:22 -142.390733 0.395778 BFGS: 109 13:55:24 -142.445002 0.338067 BFGS: 110 13:55:26 -142.485090 0.340982 BFGS: 111 13:55:28 -142.510533 0.217552 BFGS: 112 13:55:30 -142.520885 0.150639 BFGS: 113 13:55:31 -142.540603 0.238418 BFGS: 114 13:55:33 -142.550088 0.261231 BFGS: 115 13:55:35 -142.592214 0.242637 BFGS: 116 13:55:36 -142.629673 0.193187 BFGS: 117 13:55:38 -142.645332 0.159463 BFGS: 118 13:55:40 -142.653125 0.217640 BFGS: 119 13:55:42 -142.655497 0.243862 BFGS: 120 13:55:44 -142.653046 0.215940 BFGS: 121 13:55:46 -142.658460 0.189144 BFGS: 122 13:55:48 -142.667730 0.172218 BFGS: 123 13:55:50 -142.676825 0.134564 BFGS: 124 13:55:51 -142.676935 0.099961 BFGS: 125 13:55:53 -142.679183 0.114303 BFGS: 126 13:55:55 -142.685027 0.135824 BFGS: 127 13:55:56 -142.692980 0.163706 BFGS: 128 13:55:58 -142.703754 0.150294 BFGS: 129 13:55:59 -142.712860 0.153997 BFGS: 130 13:56:00 -142.720455 0.139429 BFGS: 131 13:56:02 -142.738142 0.102528 BFGS: 132 13:56:04 -142.743307 0.084086 BFGS: 133 13:56:06 -142.746059 0.087768 BFGS: 134 13:56:08 -142.750884 0.099901 BFGS: 135 13:56:10 -142.759218 0.111675 BFGS: 136 13:56:12 -142.762395 0.103534 BFGS: 137 13:56:14 -142.764219 0.082971 BFGS: 138 13:56:16 -142.769152 0.082883 BFGS: 139 13:56:18 -142.770241 0.084087 BFGS: 140 13:56:20 -142.772196 0.096357 BFGS: 141 13:56:21 -142.772259 0.102598 BFGS: 142 13:56:23 -142.775856 0.116797 BFGS: 143 13:56:24 -142.775439 0.114254 BFGS: 144 13:56:26 -142.773805 0.106868 BFGS: 145 13:56:27 -142.772549 0.094400 BFGS: 146 13:56:29 -142.765982 0.095423 BFGS: 147 13:56:31 -142.766190 0.095057 BFGS: 148 13:56:33 -142.769596 0.092624 BFGS: 149 13:56:34 -142.773120 0.089374 BFGS: 150 13:56:36 -142.776722 0.092257 BFGS: 151 13:56:39 -142.795087 0.090128 BFGS: 152 13:56:41 -142.798528 0.097678 BFGS: 153 13:56:43 -142.803454 0.116466 BFGS: 154 13:56:46 -142.809237 0.123726 BFGS: 155 13:56:47 -142.822292 0.129368 BFGS: 156 13:56:49 -142.828210 0.138474 BFGS: 157 13:56:51 -142.840594 0.139654 BFGS: 158 13:56:53 -142.840937 0.137826 BFGS: 159 13:56:55 -142.856703 0.130568 BFGS: 160 13:56:57 -142.857939 0.130284 BFGS: 161 13:56:59 -142.862886 0.125837 BFGS: 162 13:57:01 -142.876766 0.119208 BFGS: 163 13:57:03 -142.881668 0.115161 BFGS: 164 13:57:05 -142.886505 0.112712 BFGS: 165 13:57:07 -142.887363 0.107937 BFGS: 166 13:57:09 -142.888615 0.104464 BFGS: 167 13:57:11 -142.898479 0.096963 BFGS: 168 13:57:14 -142.902593 0.100354 BFGS: 169 13:57:16 -142.906774 0.106963 BFGS: 170 13:57:18 -142.924212 0.110195 BFGS: 171 13:57:20 -142.927725 0.117942 BFGS: 172 13:57:21 -142.931436 0.124415 BFGS: 173 13:57:23 -142.943413 0.131447 BFGS: 174 13:57:25 -142.940997 0.137526 BFGS: 175 13:57:27 -142.954124 0.141601 BFGS: 176 13:57:29 -142.956317 0.146857 BFGS: 177 13:57:30 -142.960092 0.151785 BFGS: 178 13:57:32 -142.967261 0.155434 BFGS: 179 13:57:34 -142.945987 0.157952 BFGS: 180 13:57:36 -142.950365 0.161515 BFGS: 181 13:57:38 -142.955623 0.163092 BFGS: 182 13:57:40 -142.959917 0.164535 BFGS: 183 13:57:43 -142.964602 0.164886 BFGS: 184 13:57:46 -142.984090 0.164974 BFGS: 185 13:57:49 -142.988871 0.164809 BFGS: 186 13:57:51 -142.985906 0.167339 BFGS: 187 13:57:54 -142.989657 0.166342 BFGS: 188 13:57:56 -142.995130 0.165242 BFGS: 189 13:57:58 -143.000537 0.163929 BFGS: 190 13:57:59 -143.006309 0.162462 BFGS: 191 13:58:01 -143.025678 0.160785 BFGS: 192 13:58:03 -143.029421 0.159361 BFGS: 193 13:58:06 -143.037657 0.159717 BFGS: 194 13:58:08 -143.043603 0.158534 BFGS: 195 13:58:10 -143.048541 0.157629 BFGS: 196 13:58:12 -143.054727 0.160530 BFGS: 197 13:58:14 -143.060938 0.164844 BFGS: 198 13:58:15 -143.061269 0.166803 BFGS: 199 13:58:17 -143.067173 0.168644 BFGS: 200 13:58:19 -143.073582 0.170762 BFGS: 201 13:58:21 -143.074288 0.172341 BFGS: 202 13:58:23 -143.080685 0.172329 BFGS: 203 13:58:25 -143.094828 0.173507 BFGS: 204 13:58:26 -143.101199 0.169080 BFGS: 205 13:58:28 -143.111660 0.170910 BFGS: 206 13:58:30 -143.120419 0.169649 BFGS: 207 13:58:31 -143.126773 0.168040 BFGS: 208 13:58:33 -143.136289 0.165474 BFGS: 209 13:58:35 -143.141959 0.163070 BFGS: 210 13:58:37 -143.149261 0.158833 BFGS: 211 13:58:38 -143.168403 0.156089 BFGS: 212 13:58:40 -143.190319 0.155284 BFGS: 213 13:58:42 -143.195227 0.149960 BFGS: 214 13:58:44 -143.200365 0.144174 BFGS: 215 13:58:46 -143.197626 0.138856 BFGS: 216 13:58:47 -143.202734 0.135354 BFGS: 217 13:58:49 -143.207594 0.129029 BFGS: 218 13:58:50 -143.215906 0.121480 BFGS: 219 13:58:52 -143.220598 0.120096 BFGS: 220 13:58:54 -143.225107 0.111247 BFGS: 221 13:58:56 -143.229581 0.107019 BFGS: 222 13:58:58 -143.230543 0.101144 BFGS: 223 13:59:00 -143.231300 0.096711 BFGS: 224 13:59:01 -143.236116 0.100401 BFGS: 225 13:59:03 -143.239709 0.102774 BFGS: 226 13:59:05 -143.243590 0.106615 BFGS: 227 13:59:07 -143.246766 0.109561 BFGS: 228 13:59:09 -143.246442 0.113213 BFGS: 229 13:59:10 -143.247828 0.114368 BFGS: 230 13:59:12 -143.251675 0.116690 BFGS: 231 13:59:13 -143.255742 0.117436 BFGS: 232 13:59:16 -143.259947 0.117882 BFGS: 233 13:59:17 -143.266911 0.119450 BFGS: 234 13:59:19 -143.271238 0.117287 BFGS: 235 13:59:21 -143.275766 0.119610 BFGS: 236 13:59:24 -143.277339 0.121888 BFGS: 237 13:59:26 -143.279300 0.122408 BFGS: 238 13:59:28 -143.378103 0.241632 BFGS: 239 13:59:29 -143.382807 0.241960 BFGS: 240 13:59:31 -143.389272 0.232317 BFGS: 241 13:59:32 -143.389100 0.224552 BFGS: 242 13:59:34 -143.396342 0.217260 BFGS: 243 13:59:37 -143.404549 0.212042 BFGS: 244 13:59:38 -143.412578 0.204942 BFGS: 245 13:59:40 -143.421973 0.198758 BFGS: 246 13:59:42 -143.431675 0.192108 BFGS: 247 13:59:43 -143.446200 0.185080 BFGS: 248 13:59:45 -143.454129 0.183093 BFGS: 249 13:59:47 -143.462742 0.177153 BFGS: 250 13:59:49 -143.471308 0.172277 BFGS: 251 13:59:51 -143.454000 0.164111 BFGS: 252 13:59:53 -143.455378 0.162974 BFGS: 253 13:59:54 -143.454979 0.158565 BFGS: 254 13:59:56 -143.457298 0.156946 BFGS: 255 13:59:58 -143.463237 0.159472 BFGS: 256 14:00:00 -143.463278 0.163663 BFGS: 257 14:00:02 -143.470464 0.166771 BFGS: 258 14:00:04 -143.481691 0.168523 BFGS: 259 14:00:06 -143.489195 0.175015 BFGS: 260 14:00:07 -143.494936 0.180915 BFGS: 261 14:00:09 -143.508296 0.185387 BFGS: 262 14:00:10 -143.516515 0.186110 BFGS: 263 14:00:12 -143.521213 0.189156 BFGS: 264 14:00:14 -143.527071 0.188271 BFGS: 265 14:00:15 -143.539818 0.184583 BFGS: 266 14:00:17 -143.545323 0.181940 BFGS: 267 14:00:18 -143.551571 0.177169 BFGS: 268 14:00:20 -143.557959 0.171063 BFGS: 269 14:00:22 -143.564132 0.163534 BFGS: 270 14:00:23 -143.574711 0.154609 BFGS: 271 14:00:25 -143.573802 0.144087 BFGS: 272 14:00:27 -143.579297 0.134398 BFGS: 273 14:00:29 -143.585012 0.124677 BFGS: 274 14:00:30 -143.602255 0.127402 BFGS: 275 14:00:32 -143.608623 0.130699 BFGS: 276 14:00:33 -143.613348 0.135506 BFGS: 277 14:00:36 -143.618219 0.134846 BFGS: 278 14:00:37 -143.609362 0.140163 BFGS: 279 14:00:39 -143.602388 0.126670 BFGS: 280 14:00:41 -143.606646 0.139010 BFGS: 281 14:00:42 -143.609649 0.096210 BFGS: 282 14:00:44 -143.613797 0.087368 BFGS: 283 14:00:46 -143.616824 0.086729 BFGS: 284 14:00:48 -143.619446 0.083691 BFGS: 285 14:00:50 -143.636504 0.075684 BFGS: 286 14:00:52 -143.638379 0.068422 BFGS: 287 14:00:53 -143.640327 0.062598 BFGS: 288 14:00:55 -143.644094 0.064429 BFGS: 289 14:00:57 -143.654057 0.059426 BFGS: 290 14:00:59 -143.655262 0.055414 BFGS: 291 14:01:01 -143.664286 0.056199 BFGS: 292 14:01:03 -143.665197 0.050650 BFGS: 293 14:01:05 -143.666553 0.044277 BFGS: 294 14:01:07 -143.670062 0.042558 BFGS: 295 14:01:08 -143.664327 0.047098 BFGS: 296 14:01:10 -143.667144 0.050702 BFGS: 297 14:01:11 -143.670239 0.058983 BFGS: 298 14:01:13 -143.670781 0.047448 BFGS: 299 14:01:15 -143.671931 0.039628 BFGS: 300 14:01:17 -143.672550 0.041940 BFGS: 301 14:01:18 -143.662499 0.045406 BFGS: 302 14:01:20 -143.662874 0.045978 BFGS: 303 14:01:22 -143.676085 0.046883 BFGS: 304 14:01:24 -143.676424 0.048500 BFGS: 305 14:01:25 -143.676768 0.050616 BFGS: 306 14:01:27 -143.677487 0.051831 BFGS: 307 14:01:29 -143.675621 0.051116 BFGS: 308 14:01:31 -143.676826 0.062008 BFGS: 309 14:01:32 -143.677989 0.071631 BFGS: 310 14:01:34 -143.679457 0.067776 BFGS: 311 14:01:36 -143.661730 0.075038 BFGS: 312 14:01:37 -143.664831 0.080338 BFGS: 313 14:01:39 -143.655148 0.086222 BFGS: 314 14:01:41 -143.655846 0.084165 BFGS: 315 14:01:43 -143.656286 0.078219 BFGS: 316 14:01:45 -143.655030 0.072759 BFGS: 317 14:01:46 -143.655558 0.074598 BFGS: 318 14:01:48 -143.656815 0.085805 BFGS: 319 14:01:50 -143.657645 0.093509 BFGS: 320 14:01:52 -143.658648 0.099190 BFGS: 321 14:01:54 -143.659758 0.097622 BFGS: 322 14:01:56 -143.661066 0.092459 BFGS: 323 14:01:57 -143.662569 0.085041 BFGS: 324 14:01:59 -143.674949 0.078006 BFGS: 325 14:02:00 -143.676919 0.079614 BFGS: 326 14:02:02 -143.673441 0.082722 BFGS: 327 14:02:04 -143.675152 0.084886 BFGS: 328 14:02:06 -143.677186 0.086146 BFGS: 329 14:02:08 -143.674366 0.085338 BFGS: 330 14:02:10 -143.677508 0.084556 BFGS: 331 14:02:12 -143.682122 0.080390 BFGS: 332 14:02:14 -143.684702 0.078415 BFGS: 333 14:02:16 -143.686362 0.077589 BFGS: 334 14:02:18 -143.689736 0.075419 BFGS: 335 14:02:20 -143.691707 0.072743 BFGS: 336 14:02:22 -143.704368 0.068162 BFGS: 337 14:02:23 -143.706014 0.065784 BFGS: 338 14:02:25 -143.697704 0.064264 BFGS: 339 14:02:26 -143.698474 0.064990 BFGS: 340 14:02:28 -143.700044 0.064946 BFGS: 341 14:02:30 -143.701563 0.065360 BFGS: 342 14:02:32 -143.703163 0.065476 BFGS: 343 14:02:34 -143.704683 0.065514 BFGS: 344 14:02:37 -143.693758 0.063777 BFGS: 345 14:02:39 -143.696911 0.069759 BFGS: 346 14:02:40 -143.698531 0.077929 BFGS: 347 14:02:42 -143.700107 0.083352 BFGS: 348 14:02:44 -143.697555 0.089883 BFGS: 349 14:02:45 -143.699167 0.094553 BFGS: 350 14:02:47 -143.701207 0.101103 BFGS: 351 14:02:49 -143.702729 0.105658 BFGS: 352 14:02:51 -143.695125 0.109938 BFGS: 353 14:02:53 -143.698629 0.114123 BFGS: 354 14:02:54 -143.696368 0.117717 BFGS: 355 14:02:56 -143.687472 0.118761 BFGS: 356 14:02:58 -143.691955 0.117584 BFGS: 357 14:02:59 -143.694422 0.117855 BFGS: 358 14:03:01 -143.695145 0.116320 BFGS: 359 14:03:02 -143.702389 0.117546 BFGS: 360 14:03:04 -143.700566 0.116076 BFGS: 361 14:03:06 -143.703290 0.115504 BFGS: 362 14:03:07 -143.706038 0.114082 BFGS: 363 14:03:09 -143.708925 0.112300 BFGS: 364 14:03:10 -143.705402 0.110440 BFGS: 365 14:03:12 -143.707970 0.109667 BFGS: 366 14:03:14 -143.710715 0.106891 BFGS: 367 14:03:15 -143.715053 0.103382 BFGS: 368 14:03:18 -143.717676 0.101790 BFGS: 369 14:03:20 -143.733744 0.097848 BFGS: 370 14:03:22 -143.740902 0.095092 BFGS: 371 14:03:23 -143.743495 0.094243 BFGS: 372 14:03:25 -143.754491 0.092444 BFGS: 373 14:03:27 -143.760446 0.091569 BFGS: 374 14:03:29 -143.766519 0.089436 BFGS: 375 14:03:30 -143.770998 0.087234 BFGS: 376 14:03:32 -143.772648 0.085252 BFGS: 377 14:03:34 -143.775381 0.082372 BFGS: 378 14:03:36 -143.784532 0.078038 BFGS: 379 14:03:38 -143.785746 0.079638 BFGS: 380 14:03:39 -143.787040 0.081907 BFGS: 381 14:03:41 -143.788266 0.084900 BFGS: 382 14:03:43 -143.789710 0.088279 BFGS: 383 14:03:45 -143.804914 0.092600 BFGS: 384 14:03:48 -143.806558 0.095236 BFGS: 385 14:03:50 -143.809288 0.098814 BFGS: 386 14:03:52 -143.825028 0.101459 BFGS: 387 14:03:53 -143.828197 0.100267 BFGS: 388 14:03:55 -143.838917 0.092641 BFGS: 389 14:03:57 -143.841505 0.088093 BFGS: 390 14:03:59 -143.843848 0.081126 BFGS: 391 14:04:00 -143.831420 0.074694 BFGS: 392 14:04:02 -143.831762 0.069484 BFGS: 393 14:04:04 -143.832639 0.067778 BFGS: 394 14:04:05 -143.841735 0.069415 BFGS: 395 14:04:07 -143.839057 0.072701 BFGS: 396 14:04:09 -143.842098 0.075599 BFGS: 397 14:04:11 -143.842667 0.083606 BFGS: 398 14:04:13 -143.843154 0.090065 BFGS: 399 14:04:14 -143.841651 0.101898 BFGS: 400 14:04:16 -143.834809 0.109177 BFGS: 401 14:04:17 -143.841290 0.108550 BFGS: 402 14:04:19 -143.842528 0.101530 BFGS: 403 14:04:21 -143.843583 0.083797 BFGS: 404 14:04:23 -143.844129 0.073853 BFGS: 405 14:04:25 -143.852636 0.070865 BFGS: 406 14:04:27 -143.852846 0.073087 BFGS: 407 14:04:28 -143.852925 0.074706 BFGS: 408 14:04:30 -143.853042 0.078987 BFGS: 409 14:04:32 -143.853088 0.079028 BFGS: 410 14:04:34 -143.853145 0.076739 BFGS: 411 14:04:36 -143.853181 0.074620 BFGS: 412 14:04:37 -143.853237 0.072548 BFGS: 413 14:04:40 -143.853304 0.071737 BFGS: 414 14:04:41 -143.853402 0.072182 BFGS: 415 14:04:43 -143.853522 0.073685 BFGS: 416 14:04:45 -143.853685 0.075773 BFGS: 417 14:04:46 -143.865331 0.077435 BFGS: 418 14:04:48 -143.865190 0.082140 BFGS: 419 14:04:50 -143.865733 0.076357 BFGS: 420 14:04:52 -143.865849 0.073832 BFGS: 421 14:04:54 -143.866002 0.069589 BFGS: 422 14:04:56 -143.866058 0.069677 BFGS: 423 14:04:58 -143.866139 0.071623 BFGS: 424 14:05:00 -143.866199 0.074047 BFGS: 425 14:05:02 -143.866251 0.076137 BFGS: 426 14:05:03 -143.866280 0.076611 BFGS: 427 14:05:04 -143.854760 0.076043 BFGS: 428 14:05:06 -143.854012 0.068795 BFGS: 429 14:05:08 -143.854789 0.074597 BFGS: 430 14:05:10 -143.854796 0.074533 BFGS: 431 14:05:12 -143.854864 0.073677 BFGS: 432 14:05:14 -143.854881 0.074358 BFGS: 433 14:05:16 -143.848388 0.075979 BFGS: 434 14:05:18 -143.848259 0.082551 BFGS: 435 14:05:19 -143.848414 0.077667 BFGS: 436 14:05:21 -143.848417 0.077239 BFGS: 437 14:05:23 -143.848422 0.074806 BFGS: 438 14:05:24 -143.848428 0.073983 BFGS: 439 14:05:26 -143.848442 0.073257 BFGS: 440 14:05:28 -143.848451 0.073416 BFGS: 441 14:05:30 -143.848458 0.073718 BFGS: 442 14:05:32 -143.848463 0.073900 BFGS: 443 14:05:33 -143.848466 0.073964 BFGS: 444 14:05:35 -143.848467 0.073887 BFGS: 445 14:05:37 -143.848467 0.073755 BFGS: 446 14:05:39 -143.848466 0.073662 BFGS: 447 14:05:41 -143.848467 0.073633 BFGS: 448 14:05:43 -143.848468 0.073655 BFGS: 449 14:05:45 -143.848469 0.073698 BFGS: 450 14:05:46 -143.848469 0.073735 BFGS: 451 14:05:48 -143.848470 0.073763 BFGS: 452 14:05:50 -143.848470 0.073776 BFGS: 453 14:05:52 -143.848470 0.073785 BFGS: 454 14:05:54 -143.848471 0.073787 BFGS: 455 14:05:56 -143.848471 0.073790 BFGS: 456 14:05:58 -143.848471 0.073792 BFGS: 457 14:05:59 -143.848471 0.073796 BFGS: 458 14:06:01 -143.848471 0.073799 BFGS: 459 14:06:03 -143.848471 0.073804 BFGS: 460 14:06:04 -143.848471 0.073804 BFGS: 461 14:06:06 -143.848471 0.073805 BFGS: 462 14:06:09 -143.848471 0.073806 BFGS: 463 14:06:11 -143.848471 0.073806 BFGS: 464 14:06:12 -143.848471 0.073807 BFGS: 465 14:06:14 -143.848471 0.073807 BFGS: 466 14:06:16 -143.848471 0.073809 BFGS: 467 14:06:18 -143.848471 0.073811 BFGS: 468 14:06:19 -143.848471 0.073814 BFGS: 469 14:06:21 -143.848471 0.073819 BFGS: 470 14:06:22 -143.848471 0.073828 BFGS: 471 14:06:24 -143.848471 0.073843 BFGS: 472 14:06:25 -143.848470 0.073867 BFGS: 473 14:06:27 -143.848470 0.073906 BFGS: 474 14:06:28 -143.848470 0.073971 BFGS: 475 14:06:30 -143.848470 0.074076 BFGS: 476 14:06:31 -143.848469 0.074248 BFGS: 477 14:06:33 -143.848469 0.074528 BFGS: 478 14:06:35 -143.848469 0.074983 BFGS: 479 14:06:37 -143.848471 0.075719 BFGS: 480 14:06:39 -143.848479 0.076903 BFGS: 481 14:06:41 -143.848505 0.078792 BFGS: 482 14:06:42 -143.848579 0.081760 BFGS: 483 14:06:44 -143.848784 0.086285 BFGS: 484 14:06:46 -143.849329 0.092751 BFGS: 485 14:06:48 -143.850701 0.100642 BFGS: 486 14:06:49 -143.853823 0.106240 BFGS: 487 14:06:51 -143.872771 0.097211 BFGS: 488 14:06:53 -143.884985 0.089325 BFGS: 489 14:06:55 -143.887782 0.059269 BFGS: 490 14:06:56 -143.895760 0.020583 BFGS: 491 14:06:58 -143.896186 0.009241 BFGS: 492 14:07:00 -143.896202 0.001471 BFGS: 493 14:07:02 -143.896204 0.000473 BFGS: 494 14:07:04 -143.896206 0.000414 BFGS: 495 14:07:05 -143.896207 0.000165 BFGS: 496 14:07:07 -143.896207 0.000090 BFGS: 497 14:07:08 -143.896207 0.000013 BFGS: 498 14:07:10 -143.896207 0.000004 BFGS: 499 14:07:12 -143.896207 0.000002 BFGS: 500 14:07:14 -143.896207 0.000000 BFGS: 501 14:07:16 -143.896207 0.000000 BFGS: 502 14:07:18 -143.896207 0.000000 BFGS: 503 14:07:20 -143.896207 0.000000 BFGS: 504 14:07:22 -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