element(s): ['O', 'V'] AFLOW prototype label: A11B6_aP34_2_11i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.556', '1.2848452', '1.7521418', '89.1635', '99.9206', '108.6079', '0.48336608', '0.18215409', '0.06585609', '0.89957119', '0.6424394', '0.46908703', '0.41273034', '0.70189661', '0.42609484', '0.12467623', '0.023437598', '0.39642348', '0.63045737', '0.062543871', '0.34389042', '0.42962833', '0.36125678', '0.29446272', '0.93280461', '0.41457304', '0.24619176', '0.66491226', '0.74028814', '0.21140444', '0.18107437', '0.80067633', '0.14518217', '0.99631698', '0.096013946', '0.10946793', '0.20077707', '0.45135812', '0.028909159', '0.8197028', '0.29926114', '0.064694746', '0.82594028', '0.80220532', '0.070010039', '0.29619398', '0.56932661', '0.2394542', '0.32716542', '0.083603983', '0.24826853', '0.77229927', '0.84308237', '0.42247959', '0.75724089', '0.35210251', '0.41046297'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.48336608 0.18215409 0.06585609] [0.89957119 0.6424394 0.46908703] [0.41273034 0.70189661 0.42609484] [0.12467623 0.0234376 0.39642348] [0.63045737 0.06254387 0.34389042] [0.42962833 0.36125678 0.29446272] [0.93280461 0.41457304 0.24619176] [0.66491226 0.74028814 0.21140444] [0.18107437 0.80067633 0.14518217] [0.99631698 0.09601395 0.10946793] [0.20077707 0.45135812 0.02890916] [0.8197028 0.29926114 0.06469475] [0.82594028 0.80220532 0.07001004] [0.29619398 0.56932661 0.2394542 ] [0.32716542 0.08360398 0.24826853] [0.77229927 0.84308237 0.42247959] [0.75724089 0.35210251 0.41046297]] spacegroup = 2 cell = [[5.556, 0, 0], [-2.2778557707204, 6.7654255629484, 0], [-1.6771604365158, -0.41472364971313, 9.5803661294626]] ========================================= Step Time Energy fmax BFGS: 0 11:15:44 -216.831063 6.296713 BFGS: 1 11:15:44 -217.662053 5.725407 BFGS: 2 11:15:44 -218.778860 6.020024 BFGS: 3 11:15:44 -219.885840 4.921958 BFGS: 4 11:15:44 -220.505359 5.488195 BFGS: 5 11:15:44 -221.289244 4.068090 BFGS: 6 11:15:44 -221.642895 3.215904 BFGS: 7 11:15:44 -222.022393 1.472944 BFGS: 8 11:15:44 -222.341972 1.455889 BFGS: 9 11:15:44 -222.567754 1.677302 BFGS: 10 11:15:44 -222.754269 1.894365 BFGS: 11 11:15:44 -222.944836 1.674503 BFGS: 12 11:15:45 -223.141309 1.571759 BFGS: 13 11:15:45 -223.344939 1.308769 BFGS: 14 11:15:45 -223.555057 1.247442 BFGS: 15 11:15:45 -223.758345 1.292118 BFGS: 16 11:15:45 -223.955994 1.234382 BFGS: 17 11:15:45 -224.137551 1.208316 BFGS: 18 11:15:45 -224.309509 1.156818 BFGS: 19 11:15:45 -224.469051 1.015570 BFGS: 20 11:15:45 -224.615451 0.998156 BFGS: 21 11:15:45 -224.755056 0.967674 BFGS: 22 11:15:46 -224.890144 0.951819 BFGS: 23 11:15:46 -225.023098 0.953160 BFGS: 24 11:15:46 -225.128461 0.897805 BFGS: 25 11:15:46 -225.251034 0.987775 BFGS: 26 11:15:46 -225.368918 0.975484 BFGS: 27 11:15:47 -225.513131 0.764003 BFGS: 28 11:15:47 -225.632580 0.693069 BFGS: 29 11:15:47 -225.730973 0.662483 BFGS: 30 11:15:47 -225.816890 0.617099 BFGS: 31 11:15:47 -225.890766 0.599954 BFGS: 32 11:15:47 -225.957371 0.565157 BFGS: 33 11:15:48 -226.021681 0.535282 BFGS: 34 11:15:48 -226.082636 0.497855 BFGS: 35 11:15:48 -226.144389 0.459171 BFGS: 36 11:15:48 -226.200780 0.433699 BFGS: 37 11:15:48 -226.252722 0.477663 BFGS: 38 11:15:48 -226.308052 0.492056 BFGS: 39 11:15:48 -226.359482 0.544224 BFGS: 40 11:15:48 -226.406662 0.552685 BFGS: 41 11:15:48 -226.458850 0.541226 BFGS: 42 11:15:48 -226.517290 0.531735 BFGS: 43 11:15:48 -226.588627 0.628650 BFGS: 44 11:15:48 -226.628154 0.423049 BFGS: 45 11:15:48 -226.668379 0.234931 BFGS: 46 11:15:48 -226.691249 0.381360 BFGS: 47 11:15:49 -226.704588 0.413555 BFGS: 48 11:15:49 -226.716994 0.315807 BFGS: 49 11:15:49 -226.734747 0.260185 BFGS: 50 11:15:49 -226.746550 0.237717 BFGS: 51 11:15:49 -226.753123 0.162812 BFGS: 52 11:15:49 -226.761769 0.169152 BFGS: 53 11:15:50 -226.771192 0.290846 BFGS: 54 11:15:50 -226.779387 0.299167 BFGS: 55 11:15:50 -226.784564 0.179343 BFGS: 56 11:15:50 -226.791453 0.146048 BFGS: 57 11:15:50 -226.797504 0.249966 BFGS: 58 11:15:50 -226.805567 0.296769 BFGS: 59 11:15:51 -226.811359 0.254153 BFGS: 60 11:15:51 -226.815408 0.129783 BFGS: 61 11:15:51 -226.818719 0.244389 BFGS: 62 11:15:51 -226.821821 0.185882 BFGS: 63 11:15:51 -226.822219 0.151110 BFGS: 64 11:15:52 -226.826557 0.113530 BFGS: 65 11:15:52 -226.828974 0.167460 BFGS: 66 11:15:52 -226.833910 0.228542 BFGS: 67 11:15:52 -226.840671 0.291824 BFGS: 68 11:15:52 -226.845768 0.355451 BFGS: 69 11:15:52 -226.852131 0.425158 BFGS: 70 11:15:53 -226.859709 0.490270 BFGS: 71 11:15:53 -226.867643 0.544098 BFGS: 72 11:15:53 -226.876431 0.589444 BFGS: 73 11:15:53 -226.887484 0.620022 BFGS: 74 11:15:53 -226.899962 0.659040 BFGS: 75 11:15:53 -226.919562 0.627412 BFGS: 76 11:15:53 -226.938945 0.991793 BFGS: 77 11:15:54 -226.971156 0.819080 BFGS: 78 11:15:54 -227.008537 1.316988 BFGS: 79 11:15:54 -227.060109 0.926580 BFGS: 80 11:15:54 -227.111961 1.556500 BFGS: 81 11:15:54 -227.167334 1.055577 BFGS: 82 11:15:54 -227.236917 1.103986 BFGS: 83 11:15:54 -227.298208 1.107373 BFGS: 84 11:15:54 -227.378849 0.807173 BFGS: 85 11:15:54 -227.446550 0.943288 BFGS: 86 11:15:54 -227.521982 0.622536 BFGS: 87 11:15:54 -227.572899 0.488313 BFGS: 88 11:15:54 -227.613729 0.619426 BFGS: 89 11:15:54 -227.643989 1.024334 BFGS: 90 11:15:54 -227.673712 0.424820 BFGS: 91 11:15:55 -227.711945 0.722208 BFGS: 92 11:15:55 -227.746108 0.338025 BFGS: 93 11:15:55 -227.762290 0.294331 BFGS: 94 11:15:55 -227.785275 0.337391 BFGS: 95 11:15:55 -227.804812 0.355009 BFGS: 96 11:15:56 -227.822091 0.281863 BFGS: 97 11:15:56 -227.837663 0.332766 BFGS: 98 11:15:56 -227.848110 0.358044 BFGS: 99 11:15:56 -227.855883 0.288290 BFGS: 100 11:15:56 -227.860186 0.152041 BFGS: 101 11:15:57 -227.867031 0.151981 BFGS: 102 11:15:57 -227.874756 0.348637 BFGS: 103 11:15:57 -227.882578 0.353450 BFGS: 104 11:15:57 -227.889138 0.169961 BFGS: 105 11:15:57 -227.894338 0.135734 BFGS: 106 11:15:57 -227.898694 0.319944 BFGS: 107 11:15:57 -227.902117 0.343676 BFGS: 108 11:15:57 -227.904598 0.240876 BFGS: 109 11:15:58 -227.906014 0.068368 BFGS: 110 11:15:58 -227.907206 0.075086 BFGS: 111 11:15:58 -227.908023 0.112161 BFGS: 112 11:15:58 -227.908458 0.059785 BFGS: 113 11:15:58 -227.908848 0.046542 BFGS: 114 11:15:58 -227.909237 0.043820 BFGS: 115 11:15:58 -227.908634 0.043457 BFGS: 116 11:15:58 -227.909685 0.043903 BFGS: 117 11:15:58 -227.909853 0.033621 BFGS: 118 11:15:58 -227.910024 0.027618 BFGS: 119 11:15:59 -227.910159 0.021767 BFGS: 120 11:15:59 -227.910283 0.022286 BFGS: 121 11:15:59 -227.910397 0.021202 BFGS: 122 11:15:59 -227.910496 0.017703 BFGS: 123 11:15:59 -227.910577 0.015766 BFGS: 124 11:15:59 -227.910645 0.015087 BFGS: 125 11:15:59 -227.910702 0.012678 BFGS: 126 11:15:59 -227.910747 0.013325 BFGS: 127 11:15:59 -227.910767 0.033641 BFGS: 128 11:15:59 -227.910754 0.019635 BFGS: 129 11:16:00 -227.910802 0.008363 BFGS: 130 11:16:00 -227.910821 0.004991 BFGS: 131 11:16:00 -227.910851 0.012921 BFGS: 132 11:16:00 -227.910846 0.035322 BFGS: 133 11:16:00 -227.910871 0.035302 BFGS: 134 11:16:00 -227.910838 0.014782 BFGS: 135 11:16:00 -227.910871 0.013362 BFGS: 136 11:16:01 -227.910892 0.012974 BFGS: 137 11:16:01 -227.910900 0.011001 BFGS: 138 11:16:01 -227.910919 0.004029 BFGS: 139 11:16:01 -227.910926 0.003802 BFGS: 140 11:16:01 -227.910932 0.003789 BFGS: 141 11:16:02 -227.910937 0.003702 BFGS: 142 11:16:02 -227.910945 0.002606 BFGS: 143 11:16:02 -227.910950 0.002244 BFGS: 144 11:16:02 -227.910952 0.036230 BFGS: 145 11:16:03 -227.910916 0.024482 BFGS: 146 11:16:03 -227.910956 0.003999 BFGS: 147 11:16:04 -227.910957 0.002467 BFGS: 148 11:16:04 -227.910957 0.002328 BFGS: 149 11:16:04 -227.910959 0.004701 BFGS: 150 11:16:05 -227.910962 0.006793 BFGS: 151 11:16:05 -227.910964 0.006942 BFGS: 152 11:16:05 -227.910967 0.005253 BFGS: 153 11:16:06 -227.910970 0.002913 BFGS: 154 11:16:06 -227.910974 0.003868 BFGS: 155 11:16:06 -227.910980 0.005773 BFGS: 156 11:16:07 -227.910987 0.005830 BFGS: 157 11:16:07 -227.910994 0.003984 BFGS: 158 11:16:08 -227.910999 0.003290 BFGS: 159 11:16:08 -227.911001 0.002775 BFGS: 160 11:16:08 -227.911002 0.002250 BFGS: 161 11:16:09 -227.911002 0.001840 BFGS: 162 11:16:09 -227.911002 0.001930 BFGS: 163 11:16:09 -227.911004 0.003355 BFGS: 164 11:16:10 -227.911007 0.003674 BFGS: 165 11:16:10 -227.911011 0.002660 BFGS: 166 11:16:10 -227.911014 0.001782 BFGS: 167 11:16:11 -227.911017 0.001280 BFGS: 168 11:16:11 -227.911018 0.001264 BFGS: 169 11:16:11 -227.911018 0.001361 BFGS: 170 11:16:11 -227.911018 0.001393 BFGS: 171 11:16:12 -227.911017 0.001408 BFGS: 172 11:16:12 -227.911018 0.001419 BFGS: 173 11:16:12 -227.911018 0.001399 BFGS: 174 11:16:13 -227.911019 0.001350 BFGS: 175 11:16:13 -227.911020 0.001285 BFGS: 176 11:16:13 -227.911020 0.001195 BFGS: 177 11:16:13 -227.911020 0.001077 BFGS: 178 11:16:14 -227.911020 0.001035 BFGS: 179 11:16:14 -227.911020 0.000971 BFGS: 180 11:16:14 -227.911019 0.000852 BFGS: 181 11:16:15 -227.911019 0.000683 BFGS: 182 11:16:15 -227.911020 0.000533 BFGS: 183 11:16:15 -227.911020 0.000376 BFGS: 184 11:16:16 -227.911021 0.000272 BFGS: 185 11:16:16 -227.911021 0.000214 BFGS: 186 11:16:16 -227.911021 0.000180 BFGS: 187 11:16:17 -227.911021 0.000150 BFGS: 188 11:16:17 -227.911021 0.000123 BFGS: 189 11:16:17 -227.911021 0.000097 BFGS: 190 11:16:18 -227.911021 0.000095 BFGS: 191 11:16:18 -227.911021 0.000086 BFGS: 192 11:16:18 -227.911021 0.000064 BFGS: 193 11:16:19 -227.911021 0.000055 BFGS: 194 11:16:19 -227.911021 0.000065 BFGS: 195 11:16:20 -227.911021 0.000083 BFGS: 196 11:16:20 -227.911021 0.000074 BFGS: 197 11:16:21 -227.911021 0.000054 BFGS: 198 11:16:21 -227.911021 0.000042 BFGS: 199 11:16:21 -227.911021 0.000020 BFGS: 200 11:16:22 -227.911021 0.000020 BFGS: 201 11:16:22 -227.911021 0.000023 BFGS: 202 11:16:23 -227.911021 0.000020 BFGS: 203 11:16:23 -227.911021 0.000015 BFGS: 204 11:16:24 -227.911021 0.000011 BFGS: 205 11:16:24 -227.911021 0.000011 BFGS: 206 11:16:24 -227.911021 0.000012 BFGS: 207 11:16:25 -227.911021 0.000013 BFGS: 208 11:16:25 -227.911021 0.000013 BFGS: 209 11:16:25 -227.911021 0.000011 BFGS: 210 11:16:26 -227.911021 0.000012 BFGS: 211 11:16:26 -227.911021 0.000016 BFGS: 212 11:16:26 -227.911021 0.000015 BFGS: 213 11:16:27 -227.911021 0.000007 BFGS: 214 11:16:27 -227.911021 0.000006 BFGS: 215 11:16:27 -227.911021 0.000005 BFGS: 216 11:16:28 -227.911021 0.000007 BFGS: 217 11:16:28 -227.911021 0.000012 BFGS: 218 11:16:28 -227.911021 0.000004 BFGS: 219 11:16:29 -227.911021 0.000002 BFGS: 220 11:16:29 -227.911021 0.000001 BFGS: 221 11:16:29 -227.911021 0.000001 BFGS: 222 11:16:30 -227.911021 0.000001 BFGS: 223 11:16:30 -227.911021 0.000001 BFGS: 224 11:16:30 -227.911021 0.000001 BFGS: 225 11:16:31 -227.911021 0.000007 BFGS: 226 11:16:31 -227.911021 0.000002 BFGS: 227 11:16:32 -227.911021 0.000002 BFGS: 228 11:16:32 -227.911021 0.000001 BFGS: 229 11:16:32 -227.911021 0.000001 BFGS: 230 11:16:33 -227.911021 0.000000 BFGS: 231 11:16:33 -227.911021 0.000000 BFGS: 232 11:16:33 -227.911021 0.000000 BFGS: 233 11:16:34 -227.911021 0.000000 BFGS: 234 11:16:34 -227.911021 0.000000 BFGS: 235 11:16:34 -227.911021 0.000000 BFGS: 236 11:16:35 -227.911021 0.000000 BFGS: 237 11:16:35 -227.911021 0.000000 BFGS: 238 11:16:35 -227.911021 0.000000 BFGS: 239 11:16:36 -227.911021 0.000000 BFGS: 240 11:16:36 -227.911021 0.000000 BFGS: 241 11:16:37 -227.911021 0.000000 BFGS: 242 11:16:37 -227.911021 0.000000 BFGS: 243 11:16:37 -227.911021 0.000000 BFGS: 244 11:16:38 -227.911021 0.000000 BFGS: 245 11:16:38 -227.911021 0.000000 BFGS: 246 11:16:39 -227.911021 0.000000 BFGS: 247 11:16:39 -227.911021 0.000000 BFGS: 248 11:16:39 -227.911021 0.000000 BFGS: 249 11:16:40 -227.911021 0.000000 BFGS: 250 11:16:40 -227.911021 0.000000 BFGS: 251 11:16:41 -227.911021 0.000000 BFGS: 252 11:16:41 -227.911021 0.000000 BFGS: 253 11:16:41 -227.911021 0.000000 BFGS: 254 11:16:42 -227.911021 0.000000 BFGS: 255 11:16:42 -227.911021 0.000000 BFGS: 256 11:16:42 -227.911021 0.000000 BFGS: 257 11:16:43 -227.911021 0.000007 BFGS: 258 11:16:43 -227.911021 0.000004 BFGS: 259 11:16:43 -227.911021 0.000002 BFGS: 260 11:16:43 -227.911021 0.000001 BFGS: 261 11:16:43 -227.911021 0.000000 BFGS: 262 11:16:43 -227.911021 0.000000 BFGS: 263 11:16:44 -227.911021 0.000000 BFGS: 264 11:16:44 -227.911021 0.000000 BFGS: 265 11:16:44 -227.911021 0.000000 BFGS: 266 11:16:44 -227.911021 0.000000 BFGS: 267 11:16:44 -227.911021 0.000000 BFGS: 268 11:16:44 -227.911021 0.000000 BFGS: 269 11:16:44 -227.911021 0.000000 BFGS: 270 11:16:44 -227.911021 0.000000 BFGS: 271 11:16:44 -227.911021 0.000000 BFGS: 272 11:16:45 -227.911021 0.000000 BFGS: 273 11:16:45 -227.911021 0.000000 BFGS: 274 11:16:45 -227.911021 0.000000 BFGS: 275 11:16:46 -227.911021 0.000000 BFGS: 276 11:16:46 -227.911021 0.000000 BFGS: 277 11:16:46 -227.911021 0.000000 BFGS: 278 11:16:47 -227.911021 0.000000 BFGS: 279 11:16:47 -227.911021 0.000000 BFGS: 280 11:16:47 -227.911021 0.000000 BFGS: 281 11:16:47 -227.911021 0.000000 BFGS: 282 11:16:48 -227.911021 0.000000 BFGS: 283 11:16:48 -227.911021 0.000000 BFGS: 284 11:16:48 -227.911021 0.000000 BFGS: 285 11:16:49 -227.911021 0.000007 BFGS: 286 11:16:49 -227.911021 0.000004 BFGS: 287 11:16:49 -227.911021 0.000002 BFGS: 288 11:16:50 -227.911021 0.000001 BFGS: 289 11:16:50 -227.911021 0.000000 BFGS: 290 11:16:51 -227.911021 0.000000 BFGS: 291 11:16:51 -227.911021 0.000000 BFGS: 292 11:16:51 -227.911021 0.000000 BFGS: 293 11:16:52 -227.911021 0.000007 BFGS: 294 11:16:52 -227.911021 0.000005 BFGS: 295 11:16:52 -227.911021 0.000003 BFGS: 296 11:16:53 -227.911021 0.000001 BFGS: 297 11:16:53 -227.911021 0.000000 BFGS: 298 11:16:54 -227.911021 0.000000 BFGS: 299 11:16:54 -227.911021 0.000000 BFGS: 300 11:16:54 -227.911021 0.000000 BFGS: 301 11:16:55 -227.911021 0.000000 BFGS: 302 11:16:55 -227.911021 0.000000 BFGS: 303 11:16:56 -227.911021 0.000000 BFGS: 304 11:16:56 -227.911021 0.000000 BFGS: 305 11:16:56 -227.911021 0.000000 BFGS: 306 11:16:57 -227.911021 0.000000 BFGS: 307 11:16:57 -227.911021 0.000000 BFGS: 308 11:16:58 -227.911021 0.000000 BFGS: 309 11:16:58 -227.911021 0.000000 BFGS: 310 11:16:58 -227.911021 0.000000 BFGS: 311 11:16:59 -227.911021 0.000000 BFGS: 312 11:16:59 -227.911021 0.000000 BFGS: 313 11:17:00 -227.911021 0.000000 BFGS: 314 11:17:00 -227.911021 0.000000 BFGS: 315 11:17:00 -227.911021 0.000000 BFGS: 316 11:17:01 -227.911021 0.000000 BFGS: 317 11:17:01 -227.911021 0.000000 BFGS: 318 11:17:01 -227.911021 0.000000 BFGS: 319 11:17:02 -227.911021 0.000000 BFGS: 320 11:17:02 -227.911021 0.000000 BFGS: 321 11:17:03 -227.911021 0.000000 BFGS: 322 11:17:03 -227.911021 0.000000 BFGS: 323 11:17:04 -227.911021 0.000000 BFGS: 324 11:17:04 -227.911021 0.000000 BFGS: 325 11:17:05 -227.911021 0.000000 BFGS: 326 11:17:05 -227.911021 0.000007 BFGS: 327 11:17:06 -227.911021 0.000005 BFGS: 328 11:17:07 -227.911021 0.000003 BFGS: 329 11:17:07 -227.911021 0.000000 BFGS: 330 11:17:07 -227.911021 0.000007 BFGS: 331 11:17:08 -227.911021 0.000006 BFGS: 332 11:17:08 -227.911021 0.000003 BFGS: 333 11:17:09 -227.911021 0.000000 BFGS: 334 11:17:09 -227.911021 0.000000 BFGS: 335 11:17:10 -227.911021 0.000000 BFGS: 336 11:17:11 -227.911021 0.000000 BFGS: 337 11:17:11 -227.911021 0.000000 BFGS: 338 11:17:11 -227.911021 0.000000 BFGS: 339 11:17:12 -227.911021 0.000000 BFGS: 340 11:17:12 -227.911021 0.000000 BFGS: 341 11:17:13 -227.911021 0.000000 BFGS: 342 11:17:13 -227.911021 0.000000 BFGS: 343 11:17:14 -227.911021 0.000000 BFGS: 344 11:17:14 -227.911021 0.000000 BFGS: 345 11:17:14 -227.911021 0.000000 BFGS: 346 11:17:15 -227.911021 0.000000 BFGS: 347 11:17:15 -227.911021 0.000000 BFGS: 348 11:17:16 -227.911021 0.000000 BFGS: 349 11:17:16 -227.911021 0.000000 BFGS: 350 11:17:16 -227.911021 0.000000 BFGS: 351 11:17:17 -227.911021 0.000000 BFGS: 352 11:17:17 -227.911021 0.000000 BFGS: 353 11:17:18 -227.911021 0.000000 BFGS: 354 11:17:18 -227.911021 0.000000 BFGS: 355 11:17:18 -227.911021 0.000000 BFGS: 356 11:17:19 -227.911021 0.000000 BFGS: 357 11:17:19 -227.911021 0.000000 BFGS: 358 11:17:19 -227.911021 0.000000 BFGS: 359 11:17:20 -227.911021 0.000000 BFGS: 360 11:17:20 -227.911021 0.000000 BFGS: 361 11:17:21 -227.911021 0.000000 BFGS: 362 11:17:21 -227.911021 0.000000 BFGS: 363 11:17:21 -227.911021 0.000000 BFGS: 364 11:17:22 -227.911021 0.000000 BFGS: 365 11:17:22 -227.911021 0.000000 BFGS: 366 11:17:23 -227.911021 0.000000 BFGS: 367 11:17:23 -227.911021 0.000000 BFGS: 368 11:17:23 -227.911021 0.000000 BFGS: 369 11:17:24 -227.911021 0.000000 Minimization converged after 369 steps. Maximum force component: 6.195255588802737e-09 eV/Angstrom Maximum stress component: 6.085545602921079e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.41862042 0.17037254 0.09088227] [0.58137958 0.82962746 0.90911773] [0.91966901 0.63398681 0.4716792 ] [0.08033099 0.36601319 0.5283208 ] [0.43253303 0.69553597 0.39145376] [0.56746697 0.30446403 0.60854624] [0.09785946 0.03763796 0.39457601] [0.90214054 0.96236204 0.60542399] [0.61409769 0.08046721 0.37205809] [0.38590231 0.91953279 0.62794191] [0.44254184 0.34513335 0.29694829] [0.55745816 0.65486665 0.70305171] [0.99119435 0.4114273 0.23417542] [0.00880565 0.5885727 0.76582458] [0.63501383 0.72085417 0.21970441] [0.36498617 0.27914583 0.78029559] [0.1448756 0.79060179 0.16005514] [0.8551244 0.20939821 0.83994486] [0.92926666 0.04354749 0.11730076] [0.07073334 0.95645251 0.88269924] [0.2445103 0.5162081 0.01106687] [0.7554897 0.4837919 0.98893313] [0.7640913 0.25561155 0.11016787] [0.2359087 0.74438845 0.88983213] [0.78752288 0.75319826 0.07398206] [0.21247712 0.24680174 0.92601794] [0.29805296 0.55893822 0.20758722] [0.70194704 0.44106178 0.79241278] [0.27296064 0.05881513 0.25413573] [0.72703936 0.94118487 0.74586427] [0.78569045 0.86434101 0.40774376] [0.21430955 0.13565899 0.59225624] [0.72103259 0.35289128 0.46296551] [0.27896741 0.64710872 0.53703449]] cellpar = Cell([[5.649449167805574, 0.3376923834632051, -0.23469266109670162], [-1.905903146311267, 6.439827597095653, 0.07871679825599641], [-2.1558361003528472, -0.5518681031152585, 9.722510889360558]]) forces = [[ 1.96377486e-09 1.03690646e-09 -1.07868575e-09] [-1.96377486e-09 -1.03690646e-09 1.07868575e-09] [ 7.72706111e-10 -1.51818553e-09 -2.05841065e-09] [-7.72706111e-10 1.51818553e-09 2.05841065e-09] [-4.35191589e-09 -1.75554614e-09 1.74501952e-09] [ 4.35191589e-09 1.75554614e-09 -1.74501952e-09] [ 1.25398635e-09 -5.58618607e-09 -5.14050968e-09] [-1.25398635e-09 5.58618607e-09 5.14050968e-09] [-5.65837009e-09 8.34787896e-10 7.38485397e-10] [ 5.65837009e-09 -8.34787896e-10 -7.38485397e-10] [-2.47868676e-09 -4.01470258e-09 2.40116303e-09] [ 2.47868676e-09 4.01470258e-09 -2.40116303e-09] [ 2.19907218e-09 -3.78499618e-09 -6.00548642e-09] [-2.19907218e-09 3.78499618e-09 6.00548642e-09] [-1.18812514e-09 -2.21607250e-09 -4.01256539e-09] [ 1.18812514e-09 2.21607250e-09 4.01256539e-09] [ 2.26193366e-09 2.42738783e-09 1.98525455e-09] [-2.26193366e-09 -2.42738783e-09 -1.98525455e-09] [ 2.78176917e-10 2.02407514e-09 -2.75613181e-09] [-2.78176917e-10 -2.02407514e-09 2.75613181e-09] [-2.72149040e-09 -3.91275442e-09 -2.38686821e-09] [ 2.72149040e-09 3.91275442e-09 2.38686821e-09] [ 1.10959728e-09 6.19525559e-09 4.15306799e-09] [-1.10959728e-09 -6.19525559e-09 -4.15306799e-09] [ 1.67554821e-10 6.75544942e-11 1.42484004e-09] [-1.67554821e-10 -6.75544942e-11 -1.42484004e-09] [ 2.98303368e-09 -6.08299905e-10 2.06729200e-11] [-2.98303368e-09 6.08299905e-10 -2.06729200e-11] [ 1.78784380e-10 7.96510413e-10 1.32994237e-09] [-1.78784380e-10 -7.96510413e-10 -1.32994237e-09] [-2.08854466e-09 2.87316034e-09 -7.63196885e-10] [ 2.08854466e-09 -2.87316034e-09 7.63196885e-10] [ 8.60859931e-10 -4.95334365e-11 -3.18356536e-10] [-8.60859931e-10 4.95334365e-11 3.18356536e-10]] stress = [5.25540606e-10 6.08554560e-10 4.84142663e-10 7.88813710e-11 8.17894738e-11 4.06146034e-11] energy per atom = -6.63397723551374 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0