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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 17:03:53 -138.983826 2.320118 BFGS: 1 17:03:54 -139.615252 0.800788 BFGS: 2 17:03:54 -139.710458 0.377508 BFGS: 3 17:03:55 -139.756051 0.269580 BFGS: 4 17:03:55 -139.790094 0.226250 BFGS: 5 17:03:56 -139.807392 0.212533 BFGS: 6 17:03:56 -139.825512 0.235212 BFGS: 7 17:03:56 -139.860640 0.287428 BFGS: 8 17:03:57 -139.906126 0.414457 BFGS: 9 17:03:57 -139.963924 0.448172 BFGS: 10 17:03:58 -140.012657 0.409603 BFGS: 11 17:03:58 -140.061865 0.307428 BFGS: 12 17:03:59 -140.096071 0.307488 BFGS: 13 17:03:59 -140.128259 0.308947 BFGS: 14 17:03:59 -140.159337 0.293052 BFGS: 15 17:04:00 -140.180226 0.283439 BFGS: 16 17:04:00 -140.211508 0.275666 BFGS: 17 17:04:01 -140.236808 0.276941 BFGS: 18 17:04:02 -140.274880 0.306418 BFGS: 19 17:04:02 -140.301556 0.328556 BFGS: 20 17:04:02 -140.343414 0.353276 BFGS: 21 17:04:03 -140.380309 0.360921 BFGS: 22 17:04:04 -140.408757 0.376203 BFGS: 23 17:04:04 -140.471228 0.375898 BFGS: 24 17:04:05 -140.505794 0.379408 BFGS: 25 17:04:05 -140.531676 0.375403 BFGS: 26 17:04:06 -140.560496 0.367561 BFGS: 27 17:04:06 -140.632239 0.358832 BFGS: 28 17:04:07 -140.665657 0.341973 BFGS: 29 17:04:07 -140.695382 0.335481 BFGS: 30 17:04:08 -140.740661 0.330376 BFGS: 31 17:04:08 -140.794035 0.328310 BFGS: 32 17:04:09 -140.829052 0.330078 BFGS: 33 17:04:09 -140.867965 0.333681 BFGS: 34 17:04:10 -140.896880 0.344642 BFGS: 35 17:04:11 -140.936111 0.349442 BFGS: 36 17:04:12 -140.970133 0.355269 BFGS: 37 17:04:14 -141.009544 0.357977 BFGS: 38 17:04:15 -141.044256 0.359969 BFGS: 39 17:04:16 -141.088569 0.361714 BFGS: 40 17:04:17 -141.122458 0.357754 BFGS: 41 17:04:17 -141.150194 0.356689 BFGS: 42 17:04:18 -141.198884 0.343727 BFGS: 43 17:04:19 -141.225322 0.347265 BFGS: 44 17:04:19 -141.266759 0.341718 BFGS: 45 17:04:20 -141.305034 0.344062 BFGS: 46 17:04:20 -141.348504 0.345706 BFGS: 47 17:04:21 -141.373911 0.347028 BFGS: 48 17:04:21 -141.403292 0.345709 BFGS: 49 17:04:22 -141.439866 0.344027 BFGS: 50 17:04:22 -141.465223 0.341816 BFGS: 51 17:04:22 -141.490646 0.337783 BFGS: 52 17:04:23 -141.515443 0.332949 BFGS: 53 17:04:23 -141.540072 0.326902 BFGS: 54 17:04:24 -141.572241 0.320064 BFGS: 55 17:04:24 -141.603363 0.311579 BFGS: 56 17:04:25 -141.634512 0.303454 BFGS: 57 17:04:25 -141.658716 0.294762 BFGS: 58 17:04:26 -141.680822 0.285714 BFGS: 59 17:04:26 -141.703545 0.275558 BFGS: 60 17:04:27 -141.724418 0.264718 BFGS: 61 17:04:27 -141.744440 0.253420 BFGS: 62 17:04:28 -141.784091 0.241673 BFGS: 63 17:04:29 -141.816132 0.229169 BFGS: 64 17:04:30 -141.834008 0.217137 BFGS: 65 17:04:30 -141.851044 0.204187 BFGS: 66 17:04:31 -141.867558 0.189594 BFGS: 67 17:04:31 -141.885056 0.177729 BFGS: 68 17:04:32 -141.900093 0.167495 BFGS: 69 17:04:32 -141.917343 0.168646 BFGS: 70 17:04:33 -141.933661 0.156994 BFGS: 71 17:04:33 -141.947591 0.163667 BFGS: 72 17:04:34 -141.966387 0.154528 BFGS: 73 17:04:34 -141.991059 0.162754 BFGS: 74 17:04:35 -142.002708 0.160120 BFGS: 75 17:04:35 -142.013711 0.165202 BFGS: 76 17:04:36 -142.033325 0.167473 BFGS: 77 17:04:36 -142.044116 0.173935 BFGS: 78 17:04:36 -142.070221 0.180071 BFGS: 79 17:04:37 -142.086924 0.187598 BFGS: 80 17:04:37 -142.097726 0.195568 BFGS: 81 17:04:38 -142.108722 0.204568 BFGS: 82 17:04:38 -142.132974 0.214661 BFGS: 83 17:04:38 -142.144304 0.223482 BFGS: 84 17:04:38 -142.164652 0.236204 BFGS: 85 17:04:39 -142.189373 0.244453 BFGS: 86 17:04:39 -142.208932 0.256333 BFGS: 87 17:04:40 -142.227269 0.269263 BFGS: 88 17:04:40 -142.268196 0.280814 BFGS: 89 17:04:40 -142.286741 0.288887 BFGS: 90 17:04:41 -142.312870 0.299041 BFGS: 91 17:04:41 -142.331003 0.307587 BFGS: 92 17:04:41 -142.357879 0.318895 BFGS: 93 17:04:42 -142.381560 0.323699 BFGS: 94 17:04:42 -142.421578 0.322021 BFGS: 95 17:04:43 -142.461955 0.295595 BFGS: 96 17:04:43 -142.492751 0.266824 BFGS: 97 17:04:43 -142.515321 0.254517 BFGS: 98 17:04:44 -142.518255 0.217248 BFGS: 99 17:04:44 -142.534224 0.184919 BFGS: 100 17:04:45 -142.538297 0.167716 BFGS: 101 17:04:45 -142.534145 0.148181 BFGS: 102 17:04:45 -142.534791 0.135966 BFGS: 103 17:04:46 -142.542403 0.134212 BFGS: 104 17:04:46 -142.548054 0.135942 BFGS: 105 17:04:47 -142.556161 0.145763 BFGS: 106 17:04:47 -142.573594 0.171601 BFGS: 107 17:04:48 -142.566443 0.194097 BFGS: 108 17:04:48 -142.578841 0.184355 BFGS: 109 17:04:49 -142.594800 0.159591 BFGS: 110 17:04:49 -142.612544 0.132818 BFGS: 111 17:04:49 -142.636179 0.110697 BFGS: 112 17:04:50 -142.641919 0.102035 BFGS: 113 17:04:50 -142.647602 0.095013 BFGS: 114 17:04:51 -142.653255 0.079751 BFGS: 115 17:04:51 -142.680895 0.095067 BFGS: 116 17:04:52 -142.696362 0.148679 BFGS: 117 17:04:52 -142.690910 0.178828 BFGS: 118 17:04:52 -142.688557 0.185848 BFGS: 119 17:04:53 -142.703681 0.175324 BFGS: 120 17:04:53 -142.710450 0.184911 BFGS: 121 17:04:53 -142.742028 0.186275 BFGS: 122 17:04:54 -142.774863 0.236721 BFGS: 123 17:04:54 -142.791203 0.225176 BFGS: 124 17:04:54 -142.812159 0.259953 BFGS: 125 17:04:55 -142.826556 0.227063 BFGS: 126 17:04:55 -142.837583 0.231890 BFGS: 127 17:04:55 -142.871146 0.197047 BFGS: 128 17:04:56 -142.881239 0.203340 BFGS: 129 17:04:56 -142.928149 0.167205 BFGS: 130 17:04:56 -142.938678 0.148482 BFGS: 131 17:04:57 -142.948961 0.149908 BFGS: 132 17:04:57 -142.976831 0.156867 BFGS: 133 17:04:57 -142.986591 0.162345 BFGS: 134 17:04:58 -142.994982 0.164130 BFGS: 135 17:04:58 -143.015134 0.165606 BFGS: 136 17:04:58 -143.028659 0.160048 BFGS: 137 17:04:59 -143.036473 0.168042 BFGS: 138 17:04:59 -143.049702 0.160923 BFGS: 139 17:05:00 -143.057780 0.370293 BFGS: 140 17:05:00 -143.059342 0.193745 BFGS: 141 17:05:00 -143.076422 0.168534 BFGS: 142 17:05:01 -143.084696 0.116243 BFGS: 143 17:05:01 -143.094863 0.104773 BFGS: 144 17:05:02 -143.102820 0.105847 BFGS: 145 17:05:02 -143.107143 0.108654 BFGS: 146 17:05:03 -143.122474 0.133430 BFGS: 147 17:05:03 -143.144939 0.111352 BFGS: 148 17:05:03 -143.149160 0.095191 BFGS: 149 17:05:04 -143.152489 0.124064 BFGS: 150 17:05:04 -143.155563 0.131158 BFGS: 151 17:05:05 -143.164047 0.159124 BFGS: 152 17:05:05 -143.171935 0.174715 BFGS: 153 17:05:05 -143.185996 0.143725 BFGS: 154 17:05:06 -143.190013 0.119550 BFGS: 155 17:05:06 -143.194009 0.117939 BFGS: 156 17:05:07 -143.198263 0.087752 BFGS: 157 17:05:07 -143.201706 0.074763 BFGS: 158 17:05:07 -143.204803 0.061472 BFGS: 159 17:05:08 -143.232009 0.060581 BFGS: 160 17:05:08 -143.255376 0.071436 BFGS: 161 17:05:09 -143.257329 0.056480 BFGS: 162 17:05:09 -143.260382 0.072420 BFGS: 163 17:05:10 -143.264147 0.094460 BFGS: 164 17:05:10 -143.271634 0.092806 BFGS: 165 17:05:10 -143.276834 0.091845 BFGS: 166 17:05:11 -143.275190 0.087234 BFGS: 167 17:05:11 -143.273656 0.069191 BFGS: 168 17:05:12 -143.265048 0.074259 BFGS: 169 17:05:12 -143.267664 0.089654 BFGS: 170 17:05:13 -143.271433 0.108245 BFGS: 171 17:05:13 -143.267424 0.124353 BFGS: 172 17:05:14 -143.279481 0.145811 BFGS: 173 17:05:14 -143.287554 0.162517 BFGS: 174 17:05:14 -143.296548 0.189960 BFGS: 175 17:05:15 -143.330443 0.221788 BFGS: 176 17:05:15 -143.344709 0.233847 BFGS: 177 17:05:16 -143.355889 0.269916 BFGS: 178 17:05:16 -143.368618 0.265534 BFGS: 179 17:05:17 -143.385342 0.276511 BFGS: 180 17:05:17 -143.393542 0.287388 BFGS: 181 17:05:18 -143.404863 0.293559 BFGS: 182 17:05:18 -143.414742 0.293853 BFGS: 183 17:05:19 -143.434599 0.291577 BFGS: 184 17:05:19 -143.459142 0.282471 BFGS: 185 17:05:19 -143.477022 0.272035 BFGS: 186 17:05:20 -143.486557 0.259301 BFGS: 187 17:05:20 -143.494774 0.260687 BFGS: 188 17:05:21 -143.504641 0.223003 BFGS: 189 17:05:21 -143.512746 0.228995 BFGS: 190 17:05:22 -143.526077 0.165727 BFGS: 191 17:05:22 -143.530866 0.144196 BFGS: 192 17:05:23 -143.530934 0.083852 BFGS: 193 17:05:23 -143.524205 0.077028 BFGS: 194 17:05:24 -143.536752 0.133343 BFGS: 195 17:05:25 -143.539834 0.082850 BFGS: 196 17:05:25 -143.546597 0.086889 BFGS: 197 17:05:26 -143.554791 0.082788 BFGS: 198 17:05:27 -143.561825 0.081079 BFGS: 199 17:05:27 -143.562834 0.075160 BFGS: 200 17:05:28 -143.566591 0.081906 BFGS: 201 17:05:29 -143.571252 0.081257 BFGS: 202 17:05:30 -143.575578 0.082050 BFGS: 203 17:05:30 -143.580241 0.077247 BFGS: 204 17:05:30 -143.573522 0.080441 BFGS: 205 17:05:31 -143.576079 0.089717 BFGS: 206 17:05:31 -143.578311 0.097693 BFGS: 207 17:05:31 -143.581080 0.103360 BFGS: 208 17:05:32 -143.592350 0.103809 BFGS: 209 17:05:32 -143.591116 0.108482 BFGS: 210 17:05:32 -143.594437 0.103548 BFGS: 211 17:05:33 -143.598270 0.096229 BFGS: 212 17:05:33 -143.602574 0.090139 BFGS: 213 17:05:34 -143.607258 0.108004 BFGS: 214 17:05:34 -143.612357 0.123455 BFGS: 215 17:05:35 -143.614537 0.134874 BFGS: 216 17:05:35 -143.618650 0.125630 BFGS: 217 17:05:36 -143.614429 0.090394 BFGS: 218 17:05:36 -143.601998 0.076867 BFGS: 219 17:05:37 -143.603943 0.068528 BFGS: 220 17:05:38 -143.606077 0.062290 BFGS: 221 17:05:38 -143.607863 0.058604 BFGS: 222 17:05:39 -143.610052 0.072232 BFGS: 223 17:05:39 -143.613497 0.082818 BFGS: 224 17:05:40 -143.615984 0.093111 BFGS: 225 17:05:40 -143.611364 0.097987 BFGS: 226 17:05:41 -143.607491 0.098420 BFGS: 227 17:05:41 -143.610435 0.102431 BFGS: 228 17:05:42 -143.613553 0.101098 BFGS: 229 17:05:43 -143.616820 0.097379 BFGS: 230 17:05:43 -143.620582 0.091026 BFGS: 231 17:05:44 -143.627447 0.082219 BFGS: 232 17:05:44 -143.630412 0.073686 BFGS: 233 17:05:45 -143.633195 0.064982 BFGS: 234 17:05:45 -143.635768 0.064324 BFGS: 235 17:05:46 -143.629803 0.064407 BFGS: 236 17:05:47 -143.634194 0.065577 BFGS: 237 17:05:47 -143.636268 0.066374 BFGS: 238 17:05:47 -143.630866 0.065962 BFGS: 239 17:05:48 -143.633184 0.064956 BFGS: 240 17:05:49 -143.635763 0.063971 BFGS: 241 17:05:49 -143.638530 0.060736 BFGS: 242 17:05:49 -143.641347 0.057208 BFGS: 243 17:05:50 -143.644726 0.054746 BFGS: 244 17:05:51 -143.638179 0.047235 BFGS: 245 17:05:51 -143.639843 0.036103 BFGS: 246 17:05:51 -143.641062 0.028476 BFGS: 247 17:05:52 -143.641460 0.028675 BFGS: 248 17:05:53 -143.641916 0.032080 BFGS: 249 17:05:53 -143.642116 0.033696 BFGS: 250 17:05:54 -143.642371 0.033226 BFGS: 251 17:05:54 -143.642740 0.033075 BFGS: 252 17:05:55 -143.643243 0.031328 BFGS: 253 17:05:55 -143.647261 0.029971 BFGS: 254 17:05:56 -143.650375 0.034785 BFGS: 255 17:05:57 -143.651165 0.033403 BFGS: 256 17:05:57 -143.644216 0.020558 BFGS: 257 17:05:57 -143.644559 0.018648 BFGS: 258 17:05:58 -143.644727 0.020211 BFGS: 259 17:05:58 -143.644798 0.021725 BFGS: 260 17:05:59 -143.644868 0.022711 BFGS: 261 17:05:59 -143.644965 0.023593 BFGS: 262 17:06:00 -143.645110 0.023688 BFGS: 263 17:06:01 -143.645364 0.025429 BFGS: 264 17:06:01 -143.645803 0.026130 BFGS: 265 17:06:01 -143.660812 0.042052 BFGS: 266 17:06:02 -143.663427 0.051898 BFGS: 267 17:06:02 -143.664049 0.061235 BFGS: 268 17:06:03 -143.664818 0.062984 BFGS: 269 17:06:03 -143.665713 0.059017 BFGS: 270 17:06:03 -143.655515 0.044794 BFGS: 271 17:06:04 -143.670636 0.028556 BFGS: 272 17:06:04 -143.671118 0.025387 BFGS: 273 17:06:05 -143.671570 0.023677 BFGS: 274 17:06:05 -143.671861 0.023782 BFGS: 275 17:06:05 -143.672131 0.024104 BFGS: 276 17:06:06 -143.680570 0.025084 BFGS: 277 17:06:06 -143.678742 0.044486 BFGS: 278 17:06:07 -143.679372 0.041303 BFGS: 279 17:06:07 -143.683633 0.044786 BFGS: 280 17:06:08 -143.684886 0.040258 BFGS: 281 17:06:08 -143.685999 0.036870 BFGS: 282 17:06:08 -143.686944 0.032753 BFGS: 283 17:06:09 -143.687727 0.027709 BFGS: 284 17:06:09 -143.697340 0.022771 BFGS: 285 17:06:10 -143.697923 0.023116 BFGS: 286 17:06:10 -143.686919 0.020677 BFGS: 287 17:06:11 -143.687390 0.019730 BFGS: 288 17:06:12 -143.687801 0.018965 BFGS: 289 17:06:12 -143.688166 0.020203 BFGS: 290 17:06:12 -143.697473 0.021839 BFGS: 291 17:06:13 -143.688612 0.022738 BFGS: 292 17:06:13 -143.688983 0.027051 BFGS: 293 17:06:14 -143.689307 0.023081 BFGS: 294 17:06:15 -143.689918 0.014351 BFGS: 295 17:06:15 -143.659697 0.010288 BFGS: 296 17:06:16 -143.660119 0.024607 BFGS: 297 17:06:17 -143.660279 0.042156 BFGS: 298 17:06:17 -143.660521 0.016371 BFGS: 299 17:06:18 -143.660704 0.008876 BFGS: 300 17:06:19 -143.664568 0.007126 BFGS: 301 17:06:20 -143.664623 0.010068 BFGS: 302 17:06:20 -143.664695 0.006943 BFGS: 303 17:06:21 -143.664729 0.005910 BFGS: 304 17:06:21 -143.664762 0.005526 BFGS: 305 17:06:22 -143.664784 0.005413 BFGS: 306 17:06:22 -143.664803 0.005525 BFGS: 307 17:06:23 -143.664819 0.006093 BFGS: 308 17:06:24 -143.664840 0.007099 BFGS: 309 17:06:24 -143.664859 0.007774 BFGS: 310 17:06:25 -143.664884 0.008435 BFGS: 311 17:06:25 -143.664912 0.009440 BFGS: 312 17:06:26 -143.664955 0.010908 BFGS: 313 17:06:26 -143.661227 0.012656 BFGS: 314 17:06:27 -143.661323 0.017382 BFGS: 315 17:06:27 -143.661485 0.017288 BFGS: 316 17:06:28 -143.661923 0.016630 BFGS: 317 17:06:29 -143.662306 0.016351 BFGS: 318 17:06:29 -143.662651 0.016760 BFGS: 319 17:06:30 -143.662962 0.017679 BFGS: 320 17:06:31 -143.664695 0.018998 BFGS: 321 17:06:31 -143.664986 0.021321 BFGS: 322 17:06:32 -143.675076 0.022724 BFGS: 323 17:06:32 -143.664564 0.027398 BFGS: 324 17:06:33 -143.665319 0.044676 BFGS: 325 17:06:34 -143.665611 0.044372 BFGS: 326 17:06:34 -143.665736 0.045268 BFGS: 327 17:06:35 -143.665827 0.046547 BFGS: 328 17:06:35 -143.665884 0.052314 BFGS: 329 17:06:36 -143.665947 0.061010 BFGS: 330 17:06:36 -143.666008 0.068195 BFGS: 331 17:06:37 -143.664927 0.080402 BFGS: 332 17:06:37 -143.672982 0.092312 BFGS: 333 17:06:38 -143.673060 0.103794 BFGS: 334 17:06:38 -143.673180 0.102562 BFGS: 335 17:06:38 -143.673241 0.093193 BFGS: 336 17:06:39 -143.673283 0.094163 BFGS: 337 17:06:39 -143.673337 0.100250 BFGS: 338 17:06:40 -143.673360 0.106784 BFGS: 339 17:06:40 -143.673380 0.115213 BFGS: 340 17:06:41 -143.673390 0.119030 BFGS: 341 17:06:41 -143.673398 0.122312 BFGS: 342 17:06:42 -143.673403 0.121890 BFGS: 343 17:06:42 -143.673406 0.116109 BFGS: 344 17:06:43 -143.671836 0.109600 BFGS: 345 17:06:44 -143.671748 0.081876 BFGS: 346 17:06:44 -143.671837 0.101983 BFGS: 347 17:06:45 -143.671839 0.101739 BFGS: 348 17:06:46 -143.671843 0.101396 BFGS: 349 17:06:46 -143.671844 0.101543 BFGS: 350 17:06:47 -143.671847 0.101920 BFGS: 351 17:06:47 -143.671848 0.101880 BFGS: 352 17:06:48 -143.671849 0.101602 BFGS: 353 17:06:48 -143.671850 0.101369 BFGS: 354 17:06:49 -143.671851 0.101093 BFGS: 355 17:06:50 -143.671855 0.101144 BFGS: 356 17:06:50 -143.671861 0.101972 BFGS: 357 17:06:50 -143.671871 0.104070 BFGS: 358 17:06:51 -143.671889 0.107899 BFGS: 359 17:06:51 -143.671924 0.114034 BFGS: 360 17:06:52 -143.672001 0.124314 BFGS: 361 17:06:52 -143.672194 0.142618 BFGS: 362 17:06:52 -143.672396 0.155159 BFGS: 363 17:06:53 -143.669017 0.212787 BFGS: 364 17:06:53 -143.671082 0.192964 BFGS: 365 17:06:54 -143.668459 0.177154 BFGS: 366 17:06:54 -143.667118 0.148742 BFGS: 367 17:06:55 -143.664215 0.123283 BFGS: 368 17:06:55 -143.665158 0.197778 BFGS: 369 17:06:56 -143.666650 0.192649 BFGS: 370 17:06:56 -143.677157 0.183696 BFGS: 371 17:06:57 -143.676437 0.168582 BFGS: 372 17:06:57 -143.675534 0.155307 BFGS: 373 17:06:57 -143.678970 0.138661 BFGS: 374 17:06:57 -143.680743 0.123513 BFGS: 375 17:06:58 -143.677124 0.109321 BFGS: 376 17:06:58 -143.671582 0.086795 BFGS: 377 17:06:58 -143.673766 0.071926 BFGS: 378 17:06:59 -143.674209 0.077095 BFGS: 379 17:06:59 -143.678817 0.081989 BFGS: 380 17:07:00 -143.680794 0.086795 BFGS: 381 17:07:00 -143.668629 0.090475 BFGS: 382 17:07:01 -143.670453 0.095458 BFGS: 383 17:07:01 -143.672209 0.098596 BFGS: 384 17:07:02 -143.673889 0.101721 BFGS: 385 17:07:02 -143.675501 0.103592 BFGS: 386 17:07:02 -143.672815 0.107178 BFGS: 387 17:07:03 -143.674219 0.107421 BFGS: 388 17:07:03 -143.675623 0.114474 BFGS: 389 17:07:04 -143.679078 0.123796 BFGS: 390 17:07:04 -143.680287 0.130114 BFGS: 391 17:07:04 -143.681387 0.141393 BFGS: 392 17:07:05 -143.679849 0.147469 BFGS: 393 17:07:05 -143.680761 0.158554 BFGS: 394 17:07:05 -143.677435 0.162416 BFGS: 395 17:07:06 -143.671752 0.169451 BFGS: 396 17:07:06 -143.672469 0.178089 BFGS: 397 17:07:06 -143.673132 0.181859 BFGS: 398 17:07:06 -143.673746 0.187872 BFGS: 399 17:07:07 -143.667103 0.191145 BFGS: 400 17:07:07 -143.669654 0.194559 BFGS: 401 17:07:07 -143.670261 0.197799 BFGS: 402 17:07:08 -143.671019 0.194071 BFGS: 403 17:07:08 -143.662749 0.197649 BFGS: 404 17:07:08 -143.652829 0.191689 BFGS: 405 17:07:09 -143.653663 0.188129 BFGS: 406 17:07:09 -143.654737 0.184043 BFGS: 407 17:07:09 -143.647751 0.176648 BFGS: 408 17:07:10 -143.650845 0.166930 BFGS: 409 17:07:10 -143.658523 0.161104 BFGS: 410 17:07:10 -143.655850 0.142965 BFGS: 411 17:07:10 -143.656062 0.140155 BFGS: 412 17:07:11 -143.661156 0.122457 BFGS: 413 17:07:11 -143.663037 0.108124 BFGS: 414 17:07:12 -143.665147 0.074894 BFGS: 415 17:07:12 -143.667193 0.059916 BFGS: 416 17:07:13 -143.670587 0.061158 BFGS: 417 17:07:13 -143.670860 0.063712 BFGS: 418 17:07:13 -143.669558 0.055121 BFGS: 419 17:07:14 -143.670267 0.042574 BFGS: 420 17:07:14 -143.668725 0.037357 BFGS: 421 17:07:15 -143.678254 0.032518 BFGS: 422 17:07:15 -143.684104 0.034712 BFGS: 423 17:07:15 -143.687889 0.038747 BFGS: 424 17:07:16 -143.693883 0.042394 BFGS: 425 17:07:16 -143.694046 0.042129 BFGS: 426 17:07:17 -143.694219 0.043672 BFGS: 427 17:07:17 -143.694292 0.043429 BFGS: 428 17:07:17 -143.694392 0.044668 BFGS: 429 17:07:18 -143.694432 0.044192 BFGS: 430 17:07:18 -143.694463 0.044254 BFGS: 431 17:07:19 -143.694481 0.043955 BFGS: 432 17:07:19 -143.694493 0.044102 BFGS: 433 17:07:19 -143.694499 0.044211 BFGS: 434 17:07:20 -143.694501 0.044602 BFGS: 435 17:07:20 -143.694503 0.044780 BFGS: 436 17:07:21 -143.694504 0.045012 BFGS: 437 17:07:21 -143.694506 0.045050 BFGS: 438 17:07:21 -143.694507 0.045074 BFGS: 439 17:07:22 -143.694509 0.045027 BFGS: 440 17:07:22 -143.694510 0.045004 BFGS: 441 17:07:23 -143.694510 0.044983 BFGS: 442 17:07:23 -143.694510 0.044995 BFGS: 443 17:07:24 -143.694509 0.044989 BFGS: 444 17:07:24 -143.694509 0.044971 BFGS: 445 17:07:25 -143.694509 0.044916 BFGS: 446 17:07:25 -143.694510 0.044855 BFGS: 447 17:07:26 -143.694510 0.044799 BFGS: 448 17:07:26 -143.694510 0.044770 BFGS: 449 17:07:27 -143.694511 0.044767 BFGS: 450 17:07:27 -143.694510 0.044788 BFGS: 451 17:07:28 -143.694510 0.044815 BFGS: 452 17:07:28 -143.694510 0.044840 BFGS: 453 17:07:29 -143.694510 0.044858 BFGS: 454 17:07:29 -143.694510 0.044870 BFGS: 455 17:07:29 -143.694510 0.044878 BFGS: 456 17:07:30 -143.694510 0.044883 BFGS: 457 17:07:30 -143.694510 0.044885 BFGS: 458 17:07:31 -143.694510 0.044885 BFGS: 459 17:07:31 -143.694510 0.044885 BFGS: 460 17:07:32 -143.694510 0.044884 BFGS: 461 17:07:32 -143.694510 0.044883 BFGS: 462 17:07:33 -143.694510 0.044883 BFGS: 463 17:07:33 -143.694510 0.044883 BFGS: 464 17:07:34 -143.694510 0.044883 BFGS: 465 17:07:34 -143.694510 0.044883 BFGS: 466 17:07:35 -143.694510 0.044883 BFGS: 467 17:07:35 -143.694510 0.044884 BFGS: 468 17:07:36 -143.694510 0.044884 BFGS: 469 17:07:37 -143.694510 0.044884 BFGS: 470 17:07:37 -143.694510 0.044885 BFGS: 471 17:07:38 -143.694510 0.044886 BFGS: 472 17:07:38 -143.694510 0.044886 BFGS: 473 17:07:39 -143.694510 0.044887 BFGS: 474 17:07:39 -143.694510 0.044886 BFGS: 475 17:07:40 -143.694510 0.044884 BFGS: 476 17:07:40 -143.694510 0.044878 BFGS: 477 17:07:41 -143.694510 0.044863 BFGS: 478 17:07:41 -143.694510 0.044833 BFGS: 479 17:07:42 -143.694511 0.044775 BFGS: 480 17:07:42 -143.694514 0.044669 BFGS: 481 17:07:43 -143.694520 0.044477 BFGS: 482 17:07:43 -143.694535 0.044135 BFGS: 483 17:07:43 -143.694572 0.043530 BFGS: 484 17:07:44 -143.694665 0.044614 BFGS: 485 17:07:44 -143.694900 0.052302 BFGS: 486 17:07:44 -143.694607 0.064322 BFGS: 487 17:07:45 -143.695814 0.080068 BFGS: 488 17:07:45 -143.697680 0.093051 BFGS: 489 17:07:46 -143.704479 0.100915 BFGS: 490 17:07:47 -143.706695 0.100753 BFGS: 491 17:07:47 -143.721995 0.101140 BFGS: 492 17:07:47 -143.724761 0.093043 BFGS: 493 17:07:48 -143.735267 0.080086 BFGS: 494 17:07:48 -143.737152 0.065802 BFGS: 495 17:07:49 -143.754474 0.052417 BFGS: 496 17:07:49 -143.757425 0.034669 BFGS: 497 17:07:49 -143.760343 0.016552 BFGS: 498 17:07:50 -143.760385 0.008473 BFGS: 499 17:07:50 -143.760408 0.005960 BFGS: 500 17:07:51 -143.760412 0.005016 BFGS: 501 17:07:51 -143.760412 0.005051 BFGS: 502 17:07:51 -143.760411 0.005415 BFGS: 503 17:07:52 -143.760412 0.005375 BFGS: 504 17:07:52 -143.760413 0.005676 BFGS: 505 17:07:52 -143.760413 0.005471 BFGS: 506 17:07:52 -143.760413 0.005504 BFGS: 507 17:07:52 -143.760413 0.005497 BFGS: 508 17:07:53 -143.760412 0.005888 BFGS: 509 17:07:53 -143.760413 0.005495 BFGS: 510 17:07:53 -143.760413 0.005498 BFGS: 511 17:07:53 -143.760413 0.005502 BFGS: 512 17:07:53 -143.760413 0.005484 BFGS: 513 17:07:53 -143.760415 0.005869 BFGS: 514 17:07:53 -143.760417 0.006434 BFGS: 515 17:07:53 -143.760420 0.007116 BFGS: 516 17:07:54 -143.760424 0.007809 BFGS: 517 17:07:54 -143.760431 0.008498 BFGS: 518 17:07:54 -143.760445 0.009051 BFGS: 519 17:07:54 -143.754973 0.009142 BFGS: 520 17:07:54 -143.754689 0.019844 BFGS: 521 17:07:54 -143.755044 0.010401 BFGS: 522 17:07:54 -143.755082 0.008692 BFGS: 523 17:07:54 -143.755163 0.004134 BFGS: 524 17:07:54 -143.755163 0.004040 BFGS: 525 17:07:54 -143.755161 0.003841 BFGS: 526 17:07:55 -143.755161 0.003584 BFGS: 527 17:07:55 -143.755166 0.002761 BFGS: 528 17:07:55 -143.755174 0.001702 BFGS: 529 17:07:55 -143.755183 0.001208 BFGS: 530 17:07:55 -143.755189 0.000638 BFGS: 531 17:07:55 -143.755190 0.000239 BFGS: 532 17:07:55 -143.755190 0.000098 BFGS: 533 17:07:55 -143.755190 0.000038 BFGS: 534 17:07:55 -143.755190 0.000010 BFGS: 535 17:07:55 -143.755190 0.000002 BFGS: 536 17:07:55 -143.755190 0.000001 BFGS: 537 17:07:56 -143.755190 0.000000 BFGS: 538 17:07:56 -143.755190 0.000000 BFGS: 539 17:07:56 -143.755190 0.000000 BFGS: 540 17:07:56 -143.755190 0.000000 Minimization converged after 540 steps. Maximum force component: 6.476772894473852e-09 eV/Angstrom Maximum stress component: 2.641184034299647e-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 = [[8.34866245e-01 4.06480595e-01 9.72603209e-01] [6.65133755e-01 5.93519405e-01 4.72603209e-01] [1.65133755e-01 9.06480595e-01 5.27396791e-01] [3.34866245e-01 9.35194047e-02 2.73967907e-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 7.60673648e-01] [8.36346420e-02 6.55017881e-01 2.60673648e-01] [5.83634642e-01 8.44982119e-01 7.39326352e-01] [9.16365358e-01 1.55017881e-01 2.39326352e-01] [3.28435957e-01 4.93458254e-01 5.39101452e-01] [1.71564043e-01 5.06541746e-01 3.91014519e-02] [6.71564043e-01 9.93458254e-01 9.60898548e-01] [8.28435957e-01 6.54174561e-03 4.60898548e-01] [4.54629896e-01 7.76351858e-01 2.55518751e-01] [4.53701043e-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] [2.96007264e-02 5.93994607e-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 9.99601130e-01] [7.43773077e-01 3.96672456e-01 4.99601130e-01] [2.43773077e-01 1.03327544e-01 5.00398870e-01] [2.56226923e-01 8.96672456e-01 3.98869529e-04] [4.10823607e-01 5.47103109e-01 6.75518746e-01] [8.91763931e-02 4.52896891e-01 1.75518746e-01] [5.89176393e-01 4.71031092e-02 8.24481254e-01] [9.10823607e-01 9.52896891e-01 3.24481254e-01] [5.52413999e-01 9.00096223e-01 3.47670186e-01] [9.47586001e-01 9.99037768e-02 8.47670186e-01] [4.47586001e-01 4.00096223e-01 1.52329814e-01] [5.24139986e-02 5.99903777e-01 6.52329814e-01]] cellpar = Cell([7.199580973891764, 4.381333793175087, 5.820907134741844]) forces = [[-1.29166266e-09 -6.47677289e-09 -1.21277762e-09] [ 1.29166266e-09 6.47677289e-09 -1.21277762e-09] [ 1.29166266e-09 -6.47677289e-09 1.21277762e-09] [-1.29166266e-09 6.47677289e-09 1.21277762e-09] [-1.80029760e-09 -6.51661697e-11 -1.51500370e-09] [ 1.80029760e-09 6.51661697e-11 -1.51500370e-09] [ 1.80029760e-09 -6.51661697e-11 1.51500370e-09] [-1.80029760e-09 6.51661697e-11 1.51500370e-09] [ 1.15767339e-09 3.10370951e-09 2.47237844e-09] [-1.15767339e-09 -3.10370951e-09 2.47237844e-09] [-1.15767339e-09 3.10370951e-09 -2.47237844e-09] [ 1.15767339e-09 -3.10370951e-09 -2.47237844e-09] [-1.48123331e-09 2.83383724e-09 -5.56646203e-09] [ 1.48123331e-09 -2.83383724e-09 -5.56646203e-09] [ 1.48123331e-09 2.83383724e-09 5.56646203e-09] [-1.48123331e-09 -2.83383724e-09 5.56646203e-09] [ 3.01118209e-09 -2.80141128e-09 -6.83916171e-10] [-3.01118209e-09 2.80141128e-09 -6.83916171e-10] [-3.01118209e-09 -2.80141128e-09 6.83916171e-10] [ 3.01118209e-09 2.80141128e-09 6.83916171e-10] [ 1.26508914e-09 -1.24641838e-09 2.42878144e-10] [-1.26508914e-09 1.24641838e-09 2.42878144e-10] [-1.26508914e-09 -1.24641838e-09 -2.42878144e-10] [ 1.26508914e-09 1.24641838e-09 -2.42878144e-10] [ 1.47659365e-09 6.47580855e-09 1.94190897e-09] [-1.47659365e-09 -6.47580855e-09 1.94190897e-09] [-1.47659365e-09 6.47580855e-09 -1.94190897e-09] [ 1.47659365e-09 -6.47580855e-09 -1.94190897e-09] [-7.42439969e-10 -4.01074507e-09 3.92635406e-09] [ 7.42439969e-10 4.01074507e-09 3.92635406e-09] [ 7.42439969e-10 -4.01074507e-09 -3.92635406e-09] [-7.42439969e-10 4.01074507e-09 -3.92635406e-09] [-2.85989589e-09 4.56035929e-09 -5.38776130e-09] [ 2.85989589e-09 -4.56035929e-09 -5.38776130e-09] [ 2.85989589e-09 4.56035929e-09 5.38776130e-09] [-2.85989589e-09 -4.56035929e-09 5.38776130e-09]] stress = [-2.64118403e-10 -3.65096407e-11 -2.35632826e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.964155366821977 =============================================== ==== 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 17:08:02 -139.033397 1.802167 BFGS: 1 17:08:02 -139.504208 0.769345 BFGS: 2 17:08:02 -139.632782 0.386193 BFGS: 3 17:08:02 -139.677718 0.261194 BFGS: 4 17:08:02 -139.707429 0.220407 BFGS: 5 17:08:03 -139.718517 0.153012 BFGS: 6 17:08:03 -139.728034 0.151015 BFGS: 7 17:08:03 -139.750098 0.252464 BFGS: 8 17:08:03 -139.780361 0.309899 BFGS: 9 17:08:03 -139.824106 0.323227 BFGS: 10 17:08:03 -139.854465 0.304060 BFGS: 11 17:08:03 -139.881596 0.234498 BFGS: 12 17:08:03 -139.908729 0.249209 BFGS: 13 17:08:03 -139.935135 0.254365 BFGS: 14 17:08:03 -139.950791 0.255733 BFGS: 15 17:08:03 -139.975121 0.253478 BFGS: 16 17:08:03 -140.001435 0.264108 BFGS: 17 17:08:03 -140.035977 0.286797 BFGS: 18 17:08:03 -140.059286 0.328966 BFGS: 19 17:08:03 -140.087268 0.347911 BFGS: 20 17:08:04 -140.113457 0.343730 BFGS: 21 17:08:04 -140.138810 0.331302 BFGS: 22 17:08:04 -140.183079 0.314119 BFGS: 23 17:08:04 -140.208470 0.302390 BFGS: 24 17:08:04 -140.235069 0.288101 BFGS: 25 17:08:04 -140.268429 0.277560 BFGS: 26 17:08:04 -140.297217 0.283606 BFGS: 27 17:08:04 -140.334732 0.288314 BFGS: 28 17:08:04 -140.375422 0.290727 BFGS: 29 17:08:04 -140.415827 0.290679 BFGS: 30 17:08:04 -140.443944 0.294210 BFGS: 31 17:08:04 -140.473162 0.293880 BFGS: 32 17:08:04 -140.510911 0.294775 BFGS: 33 17:08:04 -140.538232 0.290776 BFGS: 34 17:08:04 -140.586101 0.290954 BFGS: 35 17:08:05 -140.624869 0.298144 BFGS: 36 17:08:05 -140.652629 0.303833 BFGS: 37 17:08:05 -140.688942 0.306996 BFGS: 38 17:08:05 -140.716605 0.311528 BFGS: 39 17:08:05 -140.744390 0.313650 BFGS: 40 17:08:05 -140.795964 0.317776 BFGS: 41 17:08:05 -140.828743 0.319861 BFGS: 42 17:08:05 -140.876566 0.321459 BFGS: 43 17:08:05 -140.902917 0.322874 BFGS: 44 17:08:05 -140.930389 0.319069 BFGS: 45 17:08:05 -140.957177 0.316556 BFGS: 46 17:08:05 -140.984233 0.311654 BFGS: 47 17:08:05 -141.016231 0.306196 BFGS: 48 17:08:05 -141.046076 0.303464 BFGS: 49 17:08:05 -141.085522 0.296899 BFGS: 50 17:08:05 -141.121230 0.290406 BFGS: 51 17:08:05 -141.154290 0.289212 BFGS: 52 17:08:06 -141.188188 0.286512 BFGS: 53 17:08:06 -141.218434 0.285336 BFGS: 54 17:08:06 -141.248981 0.281615 BFGS: 55 17:08:06 -141.276877 0.278619 BFGS: 56 17:08:06 -141.302103 0.274476 BFGS: 57 17:08:06 -141.333107 0.271729 BFGS: 58 17:08:06 -141.357166 0.268858 BFGS: 59 17:08:06 -141.397911 0.266762 BFGS: 60 17:08:06 -141.440715 0.270610 BFGS: 61 17:08:06 -141.464504 0.270840 BFGS: 62 17:08:06 -141.493496 0.270659 BFGS: 63 17:08:06 -141.516559 0.269996 BFGS: 64 17:08:06 -141.557694 0.272363 BFGS: 65 17:08:06 -141.579402 0.272247 BFGS: 66 17:08:07 -141.614823 0.270128 BFGS: 67 17:08:07 -141.646751 0.270790 BFGS: 68 17:08:07 -141.667800 0.269273 BFGS: 69 17:08:07 -141.688740 0.266888 BFGS: 70 17:08:07 -141.713919 0.269632 BFGS: 71 17:08:07 -141.739402 0.273866 BFGS: 72 17:08:07 -141.759103 0.274194 BFGS: 73 17:08:07 -141.786526 0.274372 BFGS: 74 17:08:07 -141.818894 0.274398 BFGS: 75 17:08:07 -141.837337 0.271545 BFGS: 76 17:08:07 -141.856269 0.271138 BFGS: 77 17:08:07 -141.873935 0.267178 BFGS: 78 17:08:07 -141.892426 0.265882 BFGS: 79 17:08:08 -141.924250 0.261240 BFGS: 80 17:08:08 -141.944355 0.256494 BFGS: 81 17:08:08 -141.968456 0.249277 BFGS: 82 17:08:08 -142.005281 0.244984 BFGS: 83 17:08:08 -142.021447 0.237211 BFGS: 84 17:08:08 -142.038882 0.227421 BFGS: 85 17:08:08 -142.054079 0.216078 BFGS: 86 17:08:08 -142.068582 0.203679 BFGS: 87 17:08:08 -142.095991 0.190610 BFGS: 88 17:08:08 -142.113763 0.185840 BFGS: 89 17:08:08 -142.135002 0.171408 BFGS: 90 17:08:08 -142.146737 0.163294 BFGS: 91 17:08:09 -142.162132 0.148134 BFGS: 92 17:08:09 -142.172710 0.138325 BFGS: 93 17:08:09 -142.192186 0.138731 BFGS: 94 17:08:09 -142.209104 0.139115 BFGS: 95 17:08:09 -142.232161 0.138352 BFGS: 96 17:08:09 -142.244020 0.137746 BFGS: 97 17:08:09 -142.254035 0.138739 BFGS: 98 17:08:09 -142.264357 0.155472 BFGS: 99 17:08:09 -142.277204 0.172282 BFGS: 100 17:08:09 -142.293071 0.188050 BFGS: 101 17:08:09 -142.307435 0.202784 BFGS: 102 17:08:09 -142.319551 0.214655 BFGS: 103 17:08:10 -142.329415 0.225146 BFGS: 104 17:08:10 -142.351753 0.229070 BFGS: 105 17:08:10 -142.371957 0.235009 BFGS: 106 17:08:10 -142.390288 0.235564 BFGS: 107 17:08:10 -142.452177 0.236672 BFGS: 108 17:08:10 -142.390732 0.395778 BFGS: 109 17:08:10 -142.445001 0.338076 BFGS: 110 17:08:10 -142.485091 0.340960 BFGS: 111 17:08:10 -142.510534 0.217545 BFGS: 112 17:08:10 -142.520887 0.150632 BFGS: 113 17:08:10 -142.540603 0.238437 BFGS: 114 17:08:11 -142.550089 0.261247 BFGS: 115 17:08:11 -142.592214 0.242653 BFGS: 116 17:08:11 -142.629674 0.193191 BFGS: 117 17:08:11 -142.645332 0.159473 BFGS: 118 17:08:11 -142.653125 0.217646 BFGS: 119 17:08:11 -142.655496 0.243886 BFGS: 120 17:08:11 -142.653044 0.215952 BFGS: 121 17:08:11 -142.658460 0.189126 BFGS: 122 17:08:11 -142.667733 0.172181 BFGS: 123 17:08:11 -142.676828 0.134553 BFGS: 124 17:08:11 -142.676935 0.099967 BFGS: 125 17:08:12 -142.679184 0.114303 BFGS: 126 17:08:12 -142.685029 0.135830 BFGS: 127 17:08:12 -142.692982 0.163711 BFGS: 128 17:08:12 -142.703756 0.150289 BFGS: 129 17:08:12 -142.712861 0.153988 BFGS: 130 17:08:12 -142.720455 0.139421 BFGS: 131 17:08:12 -142.738141 0.102521 BFGS: 132 17:08:12 -142.743307 0.084099 BFGS: 133 17:08:12 -142.746058 0.087744 BFGS: 134 17:08:12 -142.750884 0.099960 BFGS: 135 17:08:12 -142.759215 0.111659 BFGS: 136 17:08:12 -142.762392 0.103574 BFGS: 137 17:08:13 -142.764219 0.083000 BFGS: 138 17:08:13 -142.769152 0.082866 BFGS: 139 17:08:13 -142.770241 0.084090 BFGS: 140 17:08:13 -142.772196 0.096393 BFGS: 141 17:08:13 -142.772258 0.102659 BFGS: 142 17:08:13 -142.775855 0.116749 BFGS: 143 17:08:13 -142.775438 0.114206 BFGS: 144 17:08:13 -142.773805 0.106834 BFGS: 145 17:08:13 -142.772548 0.094403 BFGS: 146 17:08:13 -142.765981 0.095426 BFGS: 147 17:08:13 -142.766190 0.095059 BFGS: 148 17:08:13 -142.769596 0.092623 BFGS: 149 17:08:14 -142.773120 0.089373 BFGS: 150 17:08:14 -142.776722 0.092192 BFGS: 151 17:08:14 -142.795087 0.090091 BFGS: 152 17:08:14 -142.798527 0.097658 BFGS: 153 17:08:14 -142.803449 0.116430 BFGS: 154 17:08:14 -142.809229 0.123691 BFGS: 155 17:08:14 -142.822281 0.129246 BFGS: 156 17:08:14 -142.828196 0.138435 BFGS: 157 17:08:14 -142.840579 0.139624 BFGS: 158 17:08:14 -142.840921 0.137814 BFGS: 159 17:08:14 -142.856688 0.130555 BFGS: 160 17:08:14 -142.857924 0.130277 BFGS: 161 17:08:15 -142.862871 0.125832 BFGS: 162 17:08:15 -142.876752 0.119119 BFGS: 163 17:08:15 -142.881654 0.115086 BFGS: 164 17:08:15 -142.886491 0.112662 BFGS: 165 17:08:15 -142.887348 0.107904 BFGS: 166 17:08:15 -142.888602 0.104445 BFGS: 167 17:08:15 -142.898466 0.096957 BFGS: 168 17:08:15 -142.902580 0.100335 BFGS: 169 17:08:15 -142.906762 0.106941 BFGS: 170 17:08:15 -142.924200 0.110170 BFGS: 171 17:08:15 -142.927713 0.117918 BFGS: 172 17:08:15 -142.931425 0.124394 BFGS: 173 17:08:15 -142.943402 0.131426 BFGS: 174 17:08:16 -142.940986 0.137506 BFGS: 175 17:08:16 -142.954114 0.141585 BFGS: 176 17:08:16 -142.956308 0.146839 BFGS: 177 17:08:16 -142.960083 0.151768 BFGS: 178 17:08:16 -142.967253 0.155419 BFGS: 179 17:08:16 -142.945979 0.157937 BFGS: 180 17:08:16 -142.950357 0.161524 BFGS: 181 17:08:16 -142.955617 0.163073 BFGS: 182 17:08:16 -142.959911 0.164506 BFGS: 183 17:08:16 -142.964597 0.164870 BFGS: 184 17:08:16 -142.984083 0.164945 BFGS: 185 17:08:17 -142.988864 0.164795 BFGS: 186 17:08:17 -142.985898 0.167322 BFGS: 187 17:08:17 -142.989648 0.166327 BFGS: 188 17:08:17 -142.995119 0.165226 BFGS: 189 17:08:17 -143.000526 0.163913 BFGS: 190 17:08:17 -143.006297 0.162446 BFGS: 191 17:08:17 -143.025665 0.160770 BFGS: 192 17:08:17 -143.029406 0.159345 BFGS: 193 17:08:17 -143.037642 0.159705 BFGS: 194 17:08:17 -143.043588 0.158524 BFGS: 195 17:08:17 -143.048525 0.157556 BFGS: 196 17:08:17 -143.054710 0.160464 BFGS: 197 17:08:18 -143.060921 0.164784 BFGS: 198 17:08:18 -143.061251 0.166744 BFGS: 199 17:08:18 -143.067155 0.168598 BFGS: 200 17:08:18 -143.073563 0.170709 BFGS: 201 17:08:18 -143.074268 0.172306 BFGS: 202 17:08:18 -143.080665 0.172289 BFGS: 203 17:08:18 -143.094808 0.173483 BFGS: 204 17:08:18 -143.101178 0.169046 BFGS: 205 17:08:18 -143.111640 0.170910 BFGS: 206 17:08:18 -143.120398 0.169624 BFGS: 207 17:08:18 -143.126752 0.168038 BFGS: 208 17:08:19 -143.136268 0.165471 BFGS: 209 17:08:19 -143.141939 0.163077 BFGS: 210 17:08:19 -143.149241 0.158842 BFGS: 211 17:08:19 -143.168383 0.156106 BFGS: 212 17:08:19 -143.190300 0.155304 BFGS: 213 17:08:19 -143.195208 0.149984 BFGS: 214 17:08:19 -143.200347 0.144197 BFGS: 215 17:08:19 -143.197609 0.138890 BFGS: 216 17:08:19 -143.202717 0.135386 BFGS: 217 17:08:19 -143.207579 0.129072 BFGS: 218 17:08:19 -143.215891 0.121523 BFGS: 219 17:08:20 -143.220583 0.120143 BFGS: 220 17:08:20 -143.225093 0.111287 BFGS: 221 17:08:20 -143.229568 0.107059 BFGS: 222 17:08:20 -143.230530 0.101184 BFGS: 223 17:08:20 -143.231288 0.096738 BFGS: 224 17:08:20 -143.236105 0.100324 BFGS: 225 17:08:20 -143.239699 0.102692 BFGS: 226 17:08:20 -143.243579 0.106542 BFGS: 227 17:08:20 -143.246756 0.109489 BFGS: 228 17:08:20 -143.246432 0.113146 BFGS: 229 17:08:20 -143.247818 0.114304 BFGS: 230 17:08:20 -143.251665 0.116625 BFGS: 231 17:08:21 -143.255732 0.117380 BFGS: 232 17:08:21 -143.259937 0.117830 BFGS: 233 17:08:21 -143.266900 0.119406 BFGS: 234 17:08:21 -143.271228 0.117320 BFGS: 235 17:08:21 -143.275755 0.119645 BFGS: 236 17:08:21 -143.277328 0.121924 BFGS: 237 17:08:21 -143.279289 0.122446 BFGS: 238 17:08:21 -143.378083 0.241568 BFGS: 239 17:08:21 -143.382788 0.241917 BFGS: 240 17:08:21 -143.389252 0.232280 BFGS: 241 17:08:21 -143.389080 0.224512 BFGS: 242 17:08:21 -143.396321 0.217211 BFGS: 243 17:08:22 -143.404528 0.211986 BFGS: 244 17:08:22 -143.412556 0.204886 BFGS: 245 17:08:22 -143.421951 0.198696 BFGS: 246 17:08:22 -143.431653 0.192045 BFGS: 247 17:08:22 -143.446178 0.185014 BFGS: 248 17:08:22 -143.454106 0.183020 BFGS: 249 17:08:22 -143.462720 0.177081 BFGS: 250 17:08:22 -143.471286 0.172206 BFGS: 251 17:08:22 -143.453979 0.164041 BFGS: 252 17:08:22 -143.455357 0.162910 BFGS: 253 17:08:22 -143.454959 0.158507 BFGS: 254 17:08:23 -143.457279 0.156881 BFGS: 255 17:08:23 -143.463219 0.159470 BFGS: 256 17:08:23 -143.463261 0.163664 BFGS: 257 17:08:23 -143.470448 0.166771 BFGS: 258 17:08:23 -143.481675 0.168526 BFGS: 259 17:08:23 -143.489180 0.175031 BFGS: 260 17:08:23 -143.494921 0.180935 BFGS: 261 17:08:23 -143.508281 0.185410 BFGS: 262 17:08:23 -143.516500 0.186135 BFGS: 263 17:08:23 -143.521198 0.189178 BFGS: 264 17:08:23 -143.527056 0.188299 BFGS: 265 17:08:24 -143.539803 0.184611 BFGS: 266 17:08:24 -143.545308 0.181971 BFGS: 267 17:08:24 -143.551556 0.177204 BFGS: 268 17:08:24 -143.557945 0.171099 BFGS: 269 17:08:24 -143.564118 0.163573 BFGS: 270 17:08:24 -143.574698 0.154650 BFGS: 271 17:08:24 -143.573788 0.144131 BFGS: 272 17:08:24 -143.579284 0.134440 BFGS: 273 17:08:24 -143.584999 0.124706 BFGS: 274 17:08:24 -143.602242 0.127369 BFGS: 275 17:08:24 -143.608610 0.130649 BFGS: 276 17:08:24 -143.613337 0.135492 BFGS: 277 17:08:25 -143.618206 0.134800 BFGS: 278 17:08:25 -143.609350 0.140194 BFGS: 279 17:08:25 -143.602374 0.126660 BFGS: 280 17:08:25 -143.606634 0.139048 BFGS: 281 17:08:25 -143.609637 0.096351 BFGS: 282 17:08:25 -143.613789 0.087336 BFGS: 283 17:08:25 -143.616819 0.086709 BFGS: 284 17:08:25 -143.619441 0.083686 BFGS: 285 17:08:25 -143.636499 0.075697 BFGS: 286 17:08:25 -143.638375 0.068446 BFGS: 287 17:08:25 -143.640324 0.062605 BFGS: 288 17:08:25 -143.644092 0.064436 BFGS: 289 17:08:26 -143.654056 0.059446 BFGS: 290 17:08:26 -143.655261 0.055410 BFGS: 291 17:08:26 -143.664286 0.056193 BFGS: 292 17:08:26 -143.665196 0.050648 BFGS: 293 17:08:26 -143.666553 0.044280 BFGS: 294 17:08:26 -143.670060 0.042542 BFGS: 295 17:08:26 -143.664324 0.047091 BFGS: 296 17:08:26 -143.667140 0.050716 BFGS: 297 17:08:26 -143.670236 0.059018 BFGS: 298 17:08:26 -143.670779 0.047474 BFGS: 299 17:08:26 -143.671931 0.039629 BFGS: 300 17:08:27 -143.672550 0.041940 BFGS: 301 17:08:27 -143.662499 0.045410 BFGS: 302 17:08:27 -143.662874 0.045983 BFGS: 303 17:08:27 -143.676085 0.046883 BFGS: 304 17:08:27 -143.676424 0.048498 BFGS: 305 17:08:27 -143.676767 0.050614 BFGS: 306 17:08:27 -143.677485 0.051827 BFGS: 307 17:08:27 -143.675618 0.051112 BFGS: 308 17:08:27 -143.676822 0.061956 BFGS: 309 17:08:27 -143.677984 0.071591 BFGS: 310 17:08:27 -143.679451 0.067768 BFGS: 311 17:08:28 -143.661725 0.075017 BFGS: 312 17:08:28 -143.664826 0.080308 BFGS: 313 17:08:28 -143.655144 0.086204 BFGS: 314 17:08:28 -143.655844 0.084126 BFGS: 315 17:08:28 -143.656284 0.078192 BFGS: 316 17:08:28 -143.655028 0.072760 BFGS: 317 17:08:28 -143.655556 0.074623 BFGS: 318 17:08:28 -143.656811 0.085850 BFGS: 319 17:08:28 -143.657639 0.093550 BFGS: 320 17:08:28 -143.658640 0.099208 BFGS: 321 17:08:28 -143.659747 0.097615 BFGS: 322 17:08:29 -143.661053 0.092429 BFGS: 323 17:08:29 -143.662556 0.084995 BFGS: 324 17:08:29 -143.674935 0.077952 BFGS: 325 17:08:29 -143.676907 0.079669 BFGS: 326 17:08:29 -143.673431 0.082799 BFGS: 327 17:08:29 -143.675144 0.084978 BFGS: 328 17:08:29 -143.677180 0.086263 BFGS: 329 17:08:29 -143.674363 0.085482 BFGS: 330 17:08:29 -143.677508 0.084727 BFGS: 331 17:08:29 -143.682124 0.080594 BFGS: 332 17:08:29 -143.684705 0.078640 BFGS: 333 17:08:30 -143.686368 0.077832 BFGS: 334 17:08:30 -143.689746 0.075690 BFGS: 335 17:08:30 -143.691720 0.073038 BFGS: 336 17:08:30 -143.704379 0.068490 BFGS: 337 17:08:30 -143.706029 0.066121 BFGS: 338 17:08:30 -143.697718 0.064336 BFGS: 339 17:08:30 -143.698493 0.064869 BFGS: 340 17:08:30 -143.700068 0.064825 BFGS: 341 17:08:30 -143.701592 0.065238 BFGS: 342 17:08:30 -143.703195 0.065359 BFGS: 343 17:08:30 -143.704718 0.065399 BFGS: 344 17:08:30 -143.693790 0.063391 BFGS: 345 17:08:31 -143.696944 0.069360 BFGS: 346 17:08:31 -143.698563 0.077575 BFGS: 347 17:08:31 -143.700135 0.083022 BFGS: 348 17:08:31 -143.697578 0.089626 BFGS: 349 17:08:31 -143.699184 0.094334 BFGS: 350 17:08:31 -143.701216 0.100959 BFGS: 351 17:08:31 -143.702731 0.105562 BFGS: 352 17:08:31 -143.695122 0.109903 BFGS: 353 17:08:31 -143.698620 0.114130 BFGS: 354 17:08:31 -143.696358 0.117759 BFGS: 355 17:08:31 -143.687455 0.118831 BFGS: 356 17:08:32 -143.691937 0.117677 BFGS: 357 17:08:32 -143.694404 0.117960 BFGS: 358 17:08:32 -143.695124 0.116439 BFGS: 359 17:08:32 -143.702368 0.117666 BFGS: 360 17:08:32 -143.700547 0.116193 BFGS: 361 17:08:32 -143.703271 0.115622 BFGS: 362 17:08:32 -143.706020 0.114193 BFGS: 363 17:08:32 -143.708908 0.112406 BFGS: 364 17:08:32 -143.705386 0.110535 BFGS: 365 17:08:32 -143.707955 0.109754 BFGS: 366 17:08:32 -143.710702 0.106965 BFGS: 367 17:08:32 -143.715041 0.103448 BFGS: 368 17:08:33 -143.717666 0.101840 BFGS: 369 17:08:33 -143.733740 0.097881 BFGS: 370 17:08:33 -143.740896 0.095114 BFGS: 371 17:08:33 -143.743492 0.094248 BFGS: 372 17:08:33 -143.754494 0.092442 BFGS: 373 17:08:33 -143.760452 0.091546 BFGS: 374 17:08:33 -143.766528 0.089417 BFGS: 375 17:08:33 -143.771009 0.087199 BFGS: 376 17:08:33 -143.772662 0.085218 BFGS: 377 17:08:33 -143.781832 0.081922 BFGS: 378 17:08:33 -143.784383 0.080990 BFGS: 379 17:08:33 -143.785708 0.079721 BFGS: 380 17:08:33 -143.787004 0.081978 BFGS: 381 17:08:34 -143.788311 0.084732 BFGS: 382 17:08:34 -143.789738 0.088191 BFGS: 383 17:08:34 -143.805055 0.092550 BFGS: 384 17:08:34 -143.806697 0.095411 BFGS: 385 17:08:34 -143.820983 0.099062 BFGS: 386 17:08:34 -143.824138 0.102715 BFGS: 387 17:08:34 -143.827781 0.099996 BFGS: 388 17:08:34 -143.838540 0.092669 BFGS: 389 17:08:34 -143.841140 0.087906 BFGS: 390 17:08:34 -143.843450 0.081149 BFGS: 391 17:08:34 -143.830999 0.075097 BFGS: 392 17:08:35 -143.831446 0.069236 BFGS: 393 17:08:35 -143.832409 0.067797 BFGS: 394 17:08:35 -143.833240 0.068880 BFGS: 395 17:08:35 -143.842309 0.072340 BFGS: 396 17:08:35 -143.839584 0.077208 BFGS: 397 17:08:35 -143.842551 0.081325 BFGS: 398 17:08:35 -143.843051 0.087996 BFGS: 399 17:08:35 -143.841367 0.098271 BFGS: 400 17:08:35 -143.834474 0.106865 BFGS: 401 17:08:35 -143.841030 0.110100 BFGS: 402 17:08:35 -143.842265 0.104728 BFGS: 403 17:08:35 -143.843450 0.087433 BFGS: 404 17:08:36 -143.843979 0.076809 BFGS: 405 17:08:36 -143.852552 0.070754 BFGS: 406 17:08:36 -143.852810 0.071299 BFGS: 407 17:08:36 -143.852909 0.073431 BFGS: 408 17:08:36 -143.853050 0.079212 BFGS: 409 17:08:36 -143.853096 0.079151 BFGS: 410 17:08:36 -143.853157 0.076880 BFGS: 411 17:08:36 -143.853188 0.074685 BFGS: 412 17:08:36 -143.853236 0.072775 BFGS: 413 17:08:36 -143.853298 0.071994 BFGS: 414 17:08:36 -143.853400 0.072459 BFGS: 415 17:08:37 -143.853529 0.073935 BFGS: 416 17:08:37 -143.853694 0.075945 BFGS: 417 17:08:37 -143.865332 0.077351 BFGS: 418 17:08:37 -143.865490 0.079708 BFGS: 419 17:08:37 -143.865685 0.076390 BFGS: 420 17:08:37 -143.865847 0.071959 BFGS: 421 17:08:37 -143.865944 0.069475 BFGS: 422 17:08:37 -143.866025 0.069381 BFGS: 423 17:08:37 -143.866108 0.071053 BFGS: 424 17:08:37 -143.866188 0.073663 BFGS: 425 17:08:37 -143.866245 0.075624 BFGS: 426 17:08:38 -143.854735 0.076150 BFGS: 427 17:08:38 -143.853407 0.084787 BFGS: 428 17:08:38 -143.854778 0.075999 BFGS: 429 17:08:38 -143.854783 0.075793 BFGS: 430 17:08:38 -143.854823 0.073446 BFGS: 431 17:08:38 -143.854843 0.073487 BFGS: 432 17:08:38 -143.854896 0.074414 BFGS: 433 17:08:38 -143.848397 0.075462 BFGS: 434 17:08:38 -143.848255 0.083480 BFGS: 435 17:08:38 -143.848446 0.077459 BFGS: 436 17:08:39 -143.848446 0.077225 BFGS: 437 17:08:39 -143.848436 0.076770 BFGS: 438 17:08:39 -143.848437 0.076696 BFGS: 439 17:08:39 -143.848442 0.076415 BFGS: 440 17:08:39 -143.848449 0.076251 BFGS: 441 17:08:39 -143.848461 0.075967 BFGS: 442 17:08:39 -143.848478 0.075550 BFGS: 443 17:08:39 -143.848505 0.074687 BFGS: 444 17:08:39 -143.848539 0.073360 BFGS: 445 17:08:39 -143.848568 0.071993 BFGS: 446 17:08:39 -143.848575 0.071594 BFGS: 447 17:08:40 -143.848574 0.071980 BFGS: 448 17:08:40 -143.848575 0.072303 BFGS: 449 17:08:40 -143.848577 0.072524 BFGS: 450 17:08:40 -143.848579 0.072701 BFGS: 451 17:08:40 -143.848580 0.072762 BFGS: 452 17:08:40 -143.848582 0.072758 BFGS: 453 17:08:40 -143.848582 0.072723 BFGS: 454 17:08:40 -143.848583 0.072677 BFGS: 455 17:08:40 -143.848583 0.072656 BFGS: 456 17:08:40 -143.848583 0.072645 BFGS: 457 17:08:40 -143.848583 0.072652 BFGS: 458 17:08:40 -143.848583 0.072675 BFGS: 459 17:08:41 -143.848583 0.072683 BFGS: 460 17:08:41 -143.848583 0.072697 BFGS: 461 17:08:41 -143.848583 0.072700 BFGS: 462 17:08:41 -143.848583 0.072708 BFGS: 463 17:08:41 -143.848583 0.072711 BFGS: 464 17:08:41 -143.848583 0.072721 BFGS: 465 17:08:41 -143.848583 0.072733 BFGS: 466 17:08:41 -143.848583 0.072754 BFGS: 467 17:08:41 -143.848583 0.072787 BFGS: 468 17:08:41 -143.848583 0.072840 BFGS: 469 17:08:42 -143.848583 0.072926 BFGS: 470 17:08:42 -143.848583 0.073064 BFGS: 471 17:08:42 -143.848583 0.073287 BFGS: 472 17:08:42 -143.848584 0.073645 BFGS: 473 17:08:42 -143.848585 0.074221 BFGS: 474 17:08:42 -143.848591 0.075143 BFGS: 475 17:08:42 -143.848606 0.076616 BFGS: 476 17:08:42 -143.848648 0.078948 BFGS: 477 17:08:42 -143.848760 0.082577 BFGS: 478 17:08:42 -143.849053 0.088038 BFGS: 479 17:08:42 -143.849803 0.095639 BFGS: 480 17:08:43 -143.855084 0.104306 BFGS: 481 17:08:43 -143.857988 0.108720 BFGS: 482 17:08:43 -143.873180 0.099836 BFGS: 483 17:08:43 -143.891495 0.077675 BFGS: 484 17:08:43 -143.893626 0.058729 BFGS: 485 17:08:43 -143.895427 0.028922 BFGS: 486 17:08:43 -143.896181 0.018886 BFGS: 487 17:08:43 -143.896198 0.003511 BFGS: 488 17:08:43 -143.896208 0.001539 BFGS: 489 17:08:43 -143.896209 0.000890 BFGS: 490 17:08:43 -143.896208 0.000176 BFGS: 491 17:08:43 -143.896208 0.000085 BFGS: 492 17:08:44 -143.896207 0.000049 BFGS: 493 17:08:44 -143.896207 0.000009 BFGS: 494 17:08:44 -143.896207 0.000005 BFGS: 495 17:08:44 -143.896207 0.000001 BFGS: 496 17:08:44 -143.896207 0.000000 BFGS: 497 17:08:44 -143.896207 0.000000 BFGS: 498 17:08:44 -143.896207 0.000000 BFGS: 499 17:08:44 -143.896207 0.000000 BFGS: 500 17:08:44 -143.896207 0.000000 Minimization converged after 500 steps. Maximum force component: 7.011259820017217e-09 eV/Angstrom Maximum stress component: 4.204371767996249e-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([6.774612584357706, 5.737401765238737, 4.709449492401262]) forces = [[-8.97778688e-10 -1.50061224e-09 1.01996219e-09] [ 8.97778688e-10 1.50061224e-09 1.01996219e-09] [ 8.97778688e-10 -1.50061224e-09 -1.01996219e-09] [-8.97778688e-10 1.50061224e-09 -1.01996219e-09] [ 2.63292420e-10 6.66964113e-10 2.96640297e-10] [-2.63292420e-10 -6.66964113e-10 2.96640297e-10] [-2.63292420e-10 6.66964113e-10 -2.96640297e-10] [ 2.63292420e-10 -6.66964113e-10 -2.96640297e-10] [-5.66589484e-09 2.54425769e-09 1.04993966e-09] [ 5.66589484e-09 -2.54425769e-09 1.04993966e-09] [ 5.66589484e-09 2.54425769e-09 -1.04993966e-09] [-5.66589484e-09 -2.54425769e-09 -1.04993966e-09] [-3.19384730e-10 4.07743440e-09 5.50447797e-10] [ 3.19384730e-10 -4.07743440e-09 5.50447797e-10] [ 3.19384730e-10 4.07743440e-09 -5.50447797e-10] [-3.19384730e-10 -4.07743440e-09 -5.50447797e-10] [ 3.94069757e-10 -1.75911488e-09 -7.02395990e-11] [-3.94069757e-10 1.75911488e-09 -7.02395990e-11] [-3.94069757e-10 -1.75911488e-09 7.02395990e-11] [ 3.94069757e-10 1.75911488e-09 7.02395990e-11] [-3.58575467e-09 2.06235881e-09 2.06386970e-09] [ 3.58575467e-09 -2.06235881e-09 2.06386970e-09] [ 3.58575467e-09 2.06235881e-09 -2.06386970e-09] [-3.58575467e-09 -2.06235881e-09 -2.06386970e-09] [-2.14555117e-09 -3.65025919e-09 2.01186697e-09] [ 2.14555117e-09 3.65025919e-09 2.01186697e-09] [ 2.14555117e-09 -3.65025919e-09 -2.01186697e-09] [-2.14555117e-09 3.65025919e-09 -2.01186697e-09] [ 7.01125982e-09 -5.52403034e-09 9.03516666e-10] [-7.01125982e-09 5.52403034e-09 9.03516666e-10] [-7.01125982e-09 -5.52403034e-09 -9.03516666e-10] [ 7.01125982e-09 5.52403034e-09 -9.03516666e-10] [ 3.50805348e-09 8.57044910e-10 1.40187118e-10] [-3.50805348e-09 -8.57044910e-10 1.40187118e-10] [-3.50805348e-09 8.57044910e-10 -1.40187118e-10] [ 3.50805348e-09 -8.57044910e-10 -1.40187118e-10]] stress = [4.20437177e-10 2.63605849e-10 2.63198022e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.968072523061162 =============================================== 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