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 13:53:54 -216.831063 6.2967 BFGS: 1 13:53:54 -217.662053 5.7254 BFGS: 2 13:53:54 -218.778860 6.0200 BFGS: 3 13:53:54 -219.885840 4.9220 BFGS: 4 13:53:54 -220.505359 5.4882 BFGS: 5 13:53:54 -221.289244 4.0681 BFGS: 6 13:53:55 -221.642895 3.2159 BFGS: 7 13:53:55 -222.022393 1.4729 BFGS: 8 13:53:55 -222.341972 1.4559 BFGS: 9 13:53:55 -222.567754 1.6773 BFGS: 10 13:53:55 -222.754269 1.8944 BFGS: 11 13:53:55 -222.944836 1.6745 BFGS: 12 13:53:55 -223.141309 1.5718 BFGS: 13 13:53:55 -223.344939 1.3088 BFGS: 14 13:53:55 -223.555057 1.2474 BFGS: 15 13:53:55 -223.758345 1.2921 BFGS: 16 13:53:55 -223.955994 1.2344 BFGS: 17 13:53:55 -224.137551 1.2083 BFGS: 18 13:53:55 -224.309509 1.1568 BFGS: 19 13:53:55 -224.469051 1.0156 BFGS: 20 13:53:55 -224.615451 0.9982 BFGS: 21 13:53:56 -224.755056 0.9677 BFGS: 22 13:53:56 -224.890144 0.9518 BFGS: 23 13:53:56 -225.023098 0.9532 BFGS: 24 13:53:56 -225.128461 0.8978 BFGS: 25 13:53:56 -225.251034 0.9878 BFGS: 26 13:53:56 -225.368918 0.9755 BFGS: 27 13:53:56 -225.513131 0.7640 BFGS: 28 13:53:56 -225.632580 0.6931 BFGS: 29 13:53:56 -225.730973 0.6625 BFGS: 30 13:53:56 -225.816890 0.6171 BFGS: 31 13:53:56 -225.890766 0.6000 BFGS: 32 13:53:56 -225.957371 0.5652 BFGS: 33 13:53:56 -226.021681 0.5353 BFGS: 34 13:53:56 -226.082636 0.4979 BFGS: 35 13:53:56 -226.144389 0.4592 BFGS: 36 13:53:57 -226.200780 0.4337 BFGS: 37 13:53:57 -226.252722 0.4777 BFGS: 38 13:53:57 -226.308052 0.4921 BFGS: 39 13:53:57 -226.359482 0.5442 BFGS: 40 13:53:57 -226.406662 0.5527 BFGS: 41 13:53:57 -226.458850 0.5412 BFGS: 42 13:53:57 -226.517290 0.5317 BFGS: 43 13:53:57 -226.588627 0.6286 BFGS: 44 13:53:57 -226.628154 0.4230 BFGS: 45 13:53:57 -226.668379 0.2349 BFGS: 46 13:53:57 -226.691249 0.3814 BFGS: 47 13:53:57 -226.704588 0.4136 BFGS: 48 13:53:58 -226.716994 0.3158 BFGS: 49 13:53:58 -226.734747 0.2602 BFGS: 50 13:53:58 -226.746550 0.2377 BFGS: 51 13:53:58 -226.753123 0.1628 BFGS: 52 13:53:58 -226.761769 0.1692 BFGS: 53 13:53:58 -226.771192 0.2908 BFGS: 54 13:53:58 -226.779387 0.2992 BFGS: 55 13:53:59 -226.784564 0.1793 BFGS: 56 13:53:59 -226.791453 0.1460 BFGS: 57 13:53:59 -226.797504 0.2500 BFGS: 58 13:53:59 -226.805567 0.2968 BFGS: 59 13:53:59 -226.811359 0.2542 BFGS: 60 13:53:59 -226.815408 0.1298 BFGS: 61 13:53:59 -226.818719 0.2444 BFGS: 62 13:54:00 -226.821821 0.1859 BFGS: 63 13:54:00 -226.822219 0.1511 BFGS: 64 13:54:00 -226.826557 0.1135 BFGS: 65 13:54:00 -226.828974 0.1675 BFGS: 66 13:54:00 -226.833910 0.2285 BFGS: 67 13:54:00 -226.840671 0.2918 BFGS: 68 13:54:00 -226.845768 0.3555 BFGS: 69 13:54:01 -226.852131 0.4252 BFGS: 70 13:54:01 -226.859709 0.4903 BFGS: 71 13:54:01 -226.867643 0.5441 BFGS: 72 13:54:01 -226.876431 0.5894 BFGS: 73 13:54:01 -226.887484 0.6200 BFGS: 74 13:54:02 -226.899962 0.6590 BFGS: 75 13:54:02 -226.919562 0.6274 BFGS: 76 13:54:02 -226.938945 0.9918 BFGS: 77 13:54:02 -226.971156 0.8191 BFGS: 78 13:54:02 -227.008537 1.3170 BFGS: 79 13:54:02 -227.060109 0.9266 BFGS: 80 13:54:02 -227.111961 1.5565 BFGS: 81 13:54:02 -227.167334 1.0556 BFGS: 82 13:54:02 -227.236917 1.1040 BFGS: 83 13:54:03 -227.298208 1.1074 BFGS: 84 13:54:03 -227.378849 0.8072 BFGS: 85 13:54:03 -227.446550 0.9433 BFGS: 86 13:54:03 -227.521982 0.6225 BFGS: 87 13:54:03 -227.572899 0.4883 BFGS: 88 13:54:03 -227.613729 0.6194 BFGS: 89 13:54:03 -227.643989 1.0243 BFGS: 90 13:54:03 -227.673712 0.4248 BFGS: 91 13:54:04 -227.711945 0.7222 BFGS: 92 13:54:04 -227.746108 0.3380 BFGS: 93 13:54:04 -227.762290 0.2943 BFGS: 94 13:54:04 -227.785275 0.3374 BFGS: 95 13:54:04 -227.804812 0.3550 BFGS: 96 13:54:04 -227.822091 0.2819 BFGS: 97 13:54:04 -227.837663 0.3328 BFGS: 98 13:54:04 -227.848110 0.3580 BFGS: 99 13:54:05 -227.855883 0.2883 BFGS: 100 13:54:05 -227.860186 0.1520 BFGS: 101 13:54:05 -227.867031 0.1520 BFGS: 102 13:54:05 -227.874756 0.3486 BFGS: 103 13:54:05 -227.882578 0.3534 BFGS: 104 13:54:05 -227.889138 0.1700 BFGS: 105 13:54:05 -227.894338 0.1357 BFGS: 106 13:54:05 -227.898694 0.3199 BFGS: 107 13:54:06 -227.902117 0.3437 BFGS: 108 13:54:06 -227.904598 0.2409 BFGS: 109 13:54:06 -227.906014 0.0684 BFGS: 110 13:54:06 -227.907206 0.0751 BFGS: 111 13:54:06 -227.908023 0.1122 BFGS: 112 13:54:06 -227.908458 0.0598 BFGS: 113 13:54:06 -227.908848 0.0465 BFGS: 114 13:54:07 -227.909237 0.0438 BFGS: 115 13:54:07 -227.908634 0.0435 BFGS: 116 13:54:07 -227.909685 0.0439 BFGS: 117 13:54:07 -227.909853 0.0336 BFGS: 118 13:54:07 -227.910024 0.0276 BFGS: 119 13:54:07 -227.910159 0.0218 BFGS: 120 13:54:08 -227.910283 0.0223 BFGS: 121 13:54:08 -227.910397 0.0212 BFGS: 122 13:54:08 -227.910496 0.0177 BFGS: 123 13:54:08 -227.910577 0.0158 BFGS: 124 13:54:08 -227.910645 0.0151 BFGS: 125 13:54:08 -227.910702 0.0127 BFGS: 126 13:54:08 -227.910747 0.0133 BFGS: 127 13:54:08 -227.910767 0.0336 BFGS: 128 13:54:09 -227.910754 0.0196 BFGS: 129 13:54:09 -227.910802 0.0084 BFGS: 130 13:54:09 -227.910821 0.0050 BFGS: 131 13:54:09 -227.910851 0.0129 BFGS: 132 13:54:09 -227.910846 0.0353 BFGS: 133 13:54:09 -227.910871 0.0353 BFGS: 134 13:54:09 -227.910838 0.0148 BFGS: 135 13:54:09 -227.910871 0.0134 BFGS: 136 13:54:10 -227.910892 0.0130 BFGS: 137 13:54:10 -227.910900 0.0110 BFGS: 138 13:54:10 -227.910919 0.0040 BFGS: 139 13:54:10 -227.910926 0.0038 BFGS: 140 13:54:10 -227.910932 0.0038 BFGS: 141 13:54:10 -227.910937 0.0037 BFGS: 142 13:54:10 -227.910945 0.0026 BFGS: 143 13:54:10 -227.910950 0.0022 BFGS: 144 13:54:11 -227.910952 0.0362 BFGS: 145 13:54:11 -227.910916 0.0245 BFGS: 146 13:54:11 -227.910956 0.0040 BFGS: 147 13:54:11 -227.910957 0.0025 BFGS: 148 13:54:11 -227.910957 0.0023 BFGS: 149 13:54:11 -227.910959 0.0047 BFGS: 150 13:54:11 -227.910962 0.0068 BFGS: 151 13:54:11 -227.910964 0.0069 BFGS: 152 13:54:12 -227.910967 0.0053 BFGS: 153 13:54:12 -227.910970 0.0029 BFGS: 154 13:54:12 -227.910974 0.0039 BFGS: 155 13:54:12 -227.910980 0.0058 BFGS: 156 13:54:12 -227.910987 0.0058 BFGS: 157 13:54:12 -227.910994 0.0040 BFGS: 158 13:54:12 -227.910999 0.0033 BFGS: 159 13:54:12 -227.911001 0.0028 BFGS: 160 13:54:13 -227.911002 0.0023 BFGS: 161 13:54:13 -227.911002 0.0018 BFGS: 162 13:54:13 -227.911002 0.0019 BFGS: 163 13:54:13 -227.911004 0.0034 BFGS: 164 13:54:13 -227.911007 0.0037 BFGS: 165 13:54:13 -227.911011 0.0027 BFGS: 166 13:54:14 -227.911014 0.0018 BFGS: 167 13:54:14 -227.911017 0.0013 BFGS: 168 13:54:14 -227.911018 0.0013 BFGS: 169 13:54:15 -227.911018 0.0014 BFGS: 170 13:54:15 -227.911018 0.0014 BFGS: 171 13:54:15 -227.911017 0.0014 BFGS: 172 13:54:15 -227.911018 0.0014 BFGS: 173 13:54:16 -227.911018 0.0014 BFGS: 174 13:54:16 -227.911019 0.0013 BFGS: 175 13:54:17 -227.911020 0.0013 BFGS: 176 13:54:17 -227.911020 0.0012 BFGS: 177 13:54:17 -227.911020 0.0011 BFGS: 178 13:54:18 -227.911020 0.0010 BFGS: 179 13:54:18 -227.911020 0.0010 BFGS: 180 13:54:19 -227.911019 0.0009 BFGS: 181 13:54:19 -227.911019 0.0007 BFGS: 182 13:54:19 -227.911020 0.0005 BFGS: 183 13:54:20 -227.911020 0.0004 BFGS: 184 13:54:20 -227.911021 0.0003 BFGS: 185 13:54:20 -227.911021 0.0002 BFGS: 186 13:54:21 -227.911021 0.0002 BFGS: 187 13:54:21 -227.911021 0.0002 BFGS: 188 13:54:22 -227.911021 0.0001 BFGS: 189 13:54:22 -227.911021 0.0001 BFGS: 190 13:54:22 -227.911021 0.0001 BFGS: 191 13:54:23 -227.911021 0.0001 BFGS: 192 13:54:23 -227.911021 0.0001 BFGS: 193 13:54:23 -227.911021 0.0001 BFGS: 194 13:54:24 -227.911021 0.0001 BFGS: 195 13:54:24 -227.911021 0.0001 BFGS: 196 13:54:25 -227.911021 0.0001 BFGS: 197 13:54:25 -227.911021 0.0001 BFGS: 198 13:54:25 -227.911021 0.0000 BFGS: 199 13:54:26 -227.911021 0.0000 BFGS: 200 13:54:26 -227.911021 0.0000 BFGS: 201 13:54:26 -227.911021 0.0000 BFGS: 202 13:54:27 -227.911021 0.0000 BFGS: 203 13:54:27 -227.911021 0.0000 BFGS: 204 13:54:28 -227.911021 0.0000 BFGS: 205 13:54:28 -227.911021 0.0000 BFGS: 206 13:54:28 -227.911021 0.0000 BFGS: 207 13:54:29 -227.911021 0.0000 BFGS: 208 13:54:29 -227.911021 0.0000 BFGS: 209 13:54:29 -227.911021 0.0000 BFGS: 210 13:54:30 -227.911021 0.0000 BFGS: 211 13:54:30 -227.911021 0.0000 BFGS: 212 13:54:30 -227.911021 0.0000 BFGS: 213 13:54:31 -227.911021 0.0000 BFGS: 214 13:54:31 -227.911021 0.0000 BFGS: 215 13:54:32 -227.911021 0.0000 BFGS: 216 13:54:32 -227.911021 0.0000 BFGS: 217 13:54:33 -227.911021 0.0000 BFGS: 218 13:54:33 -227.911021 0.0000 BFGS: 219 13:54:33 -227.911021 0.0000 BFGS: 220 13:54:34 -227.911021 0.0000 BFGS: 221 13:54:34 -227.911021 0.0000 BFGS: 222 13:54:35 -227.911021 0.0000 BFGS: 223 13:54:35 -227.911021 0.0000 BFGS: 224 13:54:35 -227.911021 0.0000 BFGS: 225 13:54:36 -227.911021 0.0000 BFGS: 226 13:54:36 -227.911021 0.0000 BFGS: 227 13:54:36 -227.911021 0.0000 BFGS: 228 13:54:37 -227.911021 0.0000 BFGS: 229 13:54:37 -227.911021 0.0000 BFGS: 230 13:54:38 -227.911021 0.0000 BFGS: 231 13:54:38 -227.911021 0.0000 BFGS: 232 13:54:39 -227.911021 0.0000 BFGS: 233 13:54:39 -227.911021 0.0000 BFGS: 234 13:54:39 -227.911021 0.0000 BFGS: 235 13:54:40 -227.911021 0.0000 BFGS: 236 13:54:40 -227.911021 0.0000 BFGS: 237 13:54:40 -227.911021 0.0000 BFGS: 238 13:54:40 -227.911021 0.0000 BFGS: 239 13:54:41 -227.911021 0.0000 BFGS: 240 13:54:41 -227.911021 0.0000 BFGS: 241 13:54:41 -227.911021 0.0000 BFGS: 242 13:54:42 -227.911021 0.0000 BFGS: 243 13:54:42 -227.911021 0.0000 BFGS: 244 13:54:43 -227.911021 0.0000 BFGS: 245 13:54:43 -227.911021 0.0000 BFGS: 246 13:54:44 -227.911021 0.0000 BFGS: 247 13:54:44 -227.911021 0.0000 BFGS: 248 13:54:44 -227.911021 0.0000 BFGS: 249 13:54:45 -227.911021 0.0000 BFGS: 250 13:54:45 -227.911021 0.0000 BFGS: 251 13:54:46 -227.911021 0.0000 BFGS: 252 13:54:46 -227.911021 0.0000 BFGS: 253 13:54:47 -227.911021 0.0000 BFGS: 254 13:54:47 -227.911021 0.0000 BFGS: 255 13:54:48 -227.911021 0.0000 BFGS: 256 13:54:48 -227.911021 0.0000 BFGS: 257 13:54:49 -227.911021 0.0000 BFGS: 258 13:54:49 -227.911021 0.0000 BFGS: 259 13:54:49 -227.911021 0.0000 BFGS: 260 13:54:50 -227.911021 0.0000 BFGS: 261 13:54:50 -227.911021 0.0000 BFGS: 262 13:54:51 -227.911021 0.0000 BFGS: 263 13:54:52 -227.911021 0.0000 BFGS: 264 13:54:52 -227.911021 0.0000 BFGS: 265 13:54:52 -227.911021 0.0000 BFGS: 266 13:54:53 -227.911021 0.0000 BFGS: 267 13:54:53 -227.911021 0.0000 BFGS: 268 13:54:53 -227.911021 0.0000 BFGS: 269 13:54:53 -227.911021 0.0000 BFGS: 270 13:54:54 -227.911021 0.0000 BFGS: 271 13:54:54 -227.911021 0.0000 BFGS: 272 13:54:55 -227.911021 0.0000 BFGS: 273 13:54:55 -227.911021 0.0000 BFGS: 274 13:54:55 -227.911021 0.0000 BFGS: 275 13:54:56 -227.911021 0.0000 BFGS: 276 13:54:56 -227.911021 0.0000 BFGS: 277 13:54:56 -227.911021 0.0000 BFGS: 278 13:54:57 -227.911021 0.0000 BFGS: 279 13:54:57 -227.911021 0.0000 BFGS: 280 13:54:57 -227.911021 0.0000 BFGS: 281 13:54:58 -227.911021 0.0000 BFGS: 282 13:54:58 -227.911021 0.0000 BFGS: 283 13:54:59 -227.911021 0.0000 BFGS: 284 13:54:59 -227.911021 0.0000 BFGS: 285 13:54:59 -227.911021 0.0000 BFGS: 286 13:55:00 -227.911021 0.0000 BFGS: 287 13:55:00 -227.911021 0.0000 BFGS: 288 13:55:00 -227.911021 0.0000 BFGS: 289 13:55:01 -227.911021 0.0000 BFGS: 290 13:55:01 -227.911021 0.0000 BFGS: 291 13:55:01 -227.911021 0.0000 BFGS: 292 13:55:02 -227.911021 0.0000 BFGS: 293 13:55:02 -227.911021 0.0000 BFGS: 294 13:55:03 -227.911021 0.0000 BFGS: 295 13:55:03 -227.911021 0.0000 BFGS: 296 13:55:04 -227.911021 0.0000 BFGS: 297 13:55:04 -227.911021 0.0000 BFGS: 298 13:55:04 -227.911021 0.0000 BFGS: 299 13:55:05 -227.911021 0.0000 BFGS: 300 13:55:05 -227.911021 0.0000 BFGS: 301 13:55:06 -227.911021 0.0000 BFGS: 302 13:55:06 -227.911021 0.0000 BFGS: 303 13:55:06 -227.911021 0.0000 BFGS: 304 13:55:07 -227.911021 0.0000 BFGS: 305 13:55:07 -227.911021 0.0000 BFGS: 306 13:55:08 -227.911021 0.0000 BFGS: 307 13:55:08 -227.911021 0.0000 BFGS: 308 13:55:08 -227.911021 0.0000 BFGS: 309 13:55:09 -227.911021 0.0000 BFGS: 310 13:55:09 -227.911021 0.0000 BFGS: 311 13:55:10 -227.911021 0.0000 BFGS: 312 13:55:10 -227.911021 0.0000 BFGS: 313 13:55:11 -227.911021 0.0000 BFGS: 314 13:55:11 -227.911021 0.0000 BFGS: 315 13:55:11 -227.911021 0.0000 BFGS: 316 13:55:12 -227.911021 0.0000 BFGS: 317 13:55:12 -227.911021 0.0000 BFGS: 318 13:55:13 -227.911021 0.0000 BFGS: 319 13:55:13 -227.911021 0.0000 BFGS: 320 13:55:13 -227.911021 0.0000 BFGS: 321 13:55:14 -227.911021 0.0000 BFGS: 322 13:55:14 -227.911021 0.0000 BFGS: 323 13:55:15 -227.911021 0.0000 BFGS: 324 13:55:15 -227.911021 0.0000 BFGS: 325 13:55:15 -227.911021 0.0000 BFGS: 326 13:55:16 -227.911021 0.0000 BFGS: 327 13:55:16 -227.911021 0.0000 BFGS: 328 13:55:17 -227.911021 0.0000 BFGS: 329 13:55:17 -227.911021 0.0000 BFGS: 330 13:55:17 -227.911021 0.0000 BFGS: 331 13:55:18 -227.911021 0.0000 BFGS: 332 13:55:18 -227.911021 0.0000 BFGS: 333 13:55:19 -227.911021 0.0000 BFGS: 334 13:55:19 -227.911021 0.0000 BFGS: 335 13:55:19 -227.911021 0.0000 BFGS: 336 13:55:20 -227.911021 0.0000 BFGS: 337 13:55:20 -227.911021 0.0000 BFGS: 338 13:55:20 -227.911021 0.0000 BFGS: 339 13:55:21 -227.911021 0.0000 BFGS: 340 13:55:21 -227.911021 0.0000 BFGS: 341 13:55:22 -227.911021 0.0000 BFGS: 342 13:55:22 -227.911021 0.0000 BFGS: 343 13:55:23 -227.911021 0.0000 BFGS: 344 13:55:23 -227.911021 0.0000 BFGS: 345 13:55:23 -227.911021 0.0000 BFGS: 346 13:55:24 -227.911021 0.0000 BFGS: 347 13:55:24 -227.911021 0.0000 BFGS: 348 13:55:25 -227.911021 0.0000 BFGS: 349 13:55:25 -227.911021 0.0000 BFGS: 350 13:55:25 -227.911021 0.0000 BFGS: 351 13:55:26 -227.911021 0.0000 BFGS: 352 13:55:26 -227.911021 0.0000 BFGS: 353 13:55:27 -227.911021 0.0000 BFGS: 354 13:55:27 -227.911021 0.0000 BFGS: 355 13:55:27 -227.911021 0.0000 BFGS: 356 13:55:28 -227.911021 0.0000 BFGS: 357 13:55:28 -227.911021 0.0000 BFGS: 358 13:55:28 -227.911021 0.0000 BFGS: 359 13:55:29 -227.911021 0.0000 BFGS: 360 13:55:30 -227.911021 0.0000 BFGS: 361 13:55:30 -227.911021 0.0000 BFGS: 362 13:55:30 -227.911021 0.0000 BFGS: 363 13:55:31 -227.911021 0.0000 BFGS: 364 13:55:31 -227.911021 0.0000 BFGS: 365 13:55:32 -227.911021 0.0000 BFGS: 366 13:55:32 -227.911021 0.0000 BFGS: 367 13:55:33 -227.911021 0.0000 BFGS: 368 13:55:33 -227.911021 0.0000 BFGS: 369 13:55:33 -227.911021 0.0000 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