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 16:34:14 -216.831063 6.296713 BFGS: 1 16:34:14 -217.662053 5.725407 BFGS: 2 16:34:15 -218.778860 6.020024 BFGS: 3 16:34:15 -219.885840 4.921959 BFGS: 4 16:34:16 -220.505359 5.488195 BFGS: 5 16:34:16 -221.289244 4.068090 BFGS: 6 16:34:17 -221.642895 3.215904 BFGS: 7 16:34:17 -222.022393 1.472944 BFGS: 8 16:34:18 -222.341972 1.455889 BFGS: 9 16:34:18 -222.567754 1.677302 BFGS: 10 16:34:19 -222.754269 1.894365 BFGS: 11 16:34:20 -222.944836 1.674502 BFGS: 12 16:34:20 -223.141309 1.571762 BFGS: 13 16:34:21 -223.344939 1.308762 BFGS: 14 16:34:21 -223.555058 1.247444 BFGS: 15 16:34:21 -223.758346 1.292106 BFGS: 16 16:34:22 -223.955995 1.234375 BFGS: 17 16:34:23 -224.137552 1.208312 BFGS: 18 16:34:23 -224.309510 1.156815 BFGS: 19 16:34:24 -224.469051 1.015570 BFGS: 20 16:34:24 -224.615451 0.998148 BFGS: 21 16:34:24 -224.755056 0.967675 BFGS: 22 16:34:24 -224.890145 0.951819 BFGS: 23 16:34:25 -225.023098 0.953158 BFGS: 24 16:34:25 -225.128461 0.897806 BFGS: 25 16:34:26 -225.251034 0.987766 BFGS: 26 16:34:26 -225.368917 0.975482 BFGS: 27 16:34:27 -225.513130 0.764003 BFGS: 28 16:34:28 -225.632580 0.693068 BFGS: 29 16:34:29 -225.730972 0.662482 BFGS: 30 16:34:29 -225.816890 0.617099 BFGS: 31 16:34:30 -225.890766 0.599954 BFGS: 32 16:34:31 -225.957371 0.565157 BFGS: 33 16:34:32 -226.021681 0.535282 BFGS: 34 16:34:33 -226.082636 0.497855 BFGS: 35 16:34:33 -226.144389 0.459171 BFGS: 36 16:34:34 -226.200779 0.433698 BFGS: 37 16:34:35 -226.252722 0.477662 BFGS: 38 16:34:36 -226.308052 0.492055 BFGS: 39 16:34:37 -226.359482 0.544224 BFGS: 40 16:34:39 -226.406662 0.552685 BFGS: 41 16:34:40 -226.458849 0.541227 BFGS: 42 16:34:42 -226.517290 0.531740 BFGS: 43 16:34:43 -226.588627 0.628648 BFGS: 44 16:34:44 -226.628154 0.423053 BFGS: 45 16:34:45 -226.668380 0.234932 BFGS: 46 16:34:46 -226.691250 0.381361 BFGS: 47 16:34:47 -226.704588 0.413550 BFGS: 48 16:34:48 -226.716994 0.315821 BFGS: 49 16:34:48 -226.734746 0.260175 BFGS: 50 16:34:49 -226.746551 0.237700 BFGS: 51 16:34:49 -226.753123 0.162812 BFGS: 52 16:34:50 -226.761770 0.169151 BFGS: 53 16:34:51 -226.771192 0.290844 BFGS: 54 16:34:52 -226.779387 0.299152 BFGS: 55 16:34:53 -226.784564 0.179348 BFGS: 56 16:34:54 -226.791454 0.146042 BFGS: 57 16:34:56 -226.797504 0.249960 BFGS: 58 16:34:58 -226.805567 0.296763 BFGS: 59 16:34:59 -226.811359 0.254148 BFGS: 60 16:35:01 -226.815408 0.129832 BFGS: 61 16:35:01 -226.818719 0.244438 BFGS: 62 16:35:02 -226.821820 0.185873 BFGS: 63 16:35:03 -226.822219 0.151094 BFGS: 64 16:35:04 -226.826557 0.113533 BFGS: 65 16:35:05 -226.828974 0.167458 BFGS: 66 16:35:06 -226.833910 0.228523 BFGS: 67 16:35:07 -226.840671 0.291793 BFGS: 68 16:35:08 -226.845768 0.355418 BFGS: 69 16:35:10 -226.852131 0.425123 BFGS: 70 16:35:11 -226.859708 0.490237 BFGS: 71 16:35:13 -226.867642 0.544066 BFGS: 72 16:35:14 -226.876430 0.589414 BFGS: 73 16:35:16 -226.887484 0.619995 BFGS: 74 16:35:17 -226.899962 0.659015 BFGS: 75 16:35:19 -226.919563 0.627411 BFGS: 76 16:35:21 -226.938945 0.991973 BFGS: 77 16:35:22 -226.971157 0.819110 BFGS: 78 16:35:23 -227.008537 1.317326 BFGS: 79 16:35:24 -227.060106 0.926582 BFGS: 80 16:35:25 -227.111958 1.556662 BFGS: 81 16:35:25 -227.167323 1.055503 BFGS: 82 16:35:26 -227.236916 1.103967 BFGS: 83 16:35:27 -227.298214 1.107298 BFGS: 84 16:35:28 -227.378860 0.807118 BFGS: 85 16:35:29 -227.446561 0.943099 BFGS: 86 16:35:31 -227.521989 0.622528 BFGS: 87 16:35:32 -227.572906 0.488295 BFGS: 88 16:35:33 -227.613726 0.619411 BFGS: 89 16:35:34 -227.643989 1.024856 BFGS: 90 16:35:36 -227.673713 0.424934 BFGS: 91 16:35:38 -227.711949 0.721963 BFGS: 92 16:35:39 -227.746109 0.338086 BFGS: 93 16:35:39 -227.762291 0.294338 BFGS: 94 16:35:40 -227.785276 0.337412 BFGS: 95 16:35:40 -227.804811 0.355059 BFGS: 96 16:35:41 -227.822091 0.281892 BFGS: 97 16:35:41 -227.837663 0.332801 BFGS: 98 16:35:41 -227.848111 0.358105 BFGS: 99 16:35:42 -227.855883 0.288281 BFGS: 100 16:35:42 -227.860186 0.152043 BFGS: 101 16:35:43 -227.867033 0.152004 BFGS: 102 16:35:44 -227.874757 0.348629 BFGS: 103 16:35:44 -227.882580 0.353501 BFGS: 104 16:35:45 -227.889138 0.169921 BFGS: 105 16:35:46 -227.894338 0.135658 BFGS: 106 16:35:46 -227.898694 0.320080 BFGS: 107 16:35:47 -227.902117 0.343492 BFGS: 108 16:35:47 -227.904598 0.241048 BFGS: 109 16:35:47 -227.906015 0.068351 BFGS: 110 16:35:48 -227.907206 0.075076 BFGS: 111 16:35:48 -227.908023 0.112151 BFGS: 112 16:35:49 -227.908458 0.059786 BFGS: 113 16:35:49 -227.908848 0.046519 BFGS: 114 16:35:50 -227.909237 0.043820 BFGS: 115 16:35:50 -227.908634 0.043465 BFGS: 116 16:35:50 -227.909685 0.043899 BFGS: 117 16:35:51 -227.909853 0.033603 BFGS: 118 16:35:52 -227.910024 0.027619 BFGS: 119 16:35:52 -227.910159 0.021762 BFGS: 120 16:35:53 -227.910283 0.022294 BFGS: 121 16:35:54 -227.910397 0.021213 BFGS: 122 16:35:55 -227.910496 0.017695 BFGS: 123 16:35:56 -227.910577 0.015769 BFGS: 124 16:35:57 -227.910645 0.015087 BFGS: 125 16:35:58 -227.910702 0.012679 BFGS: 126 16:36:00 -227.910747 0.013325 BFGS: 127 16:36:01 -227.910767 0.033643 BFGS: 128 16:36:02 -227.910754 0.019626 BFGS: 129 16:36:04 -227.910802 0.008373 BFGS: 130 16:36:05 -227.910821 0.004990 BFGS: 131 16:36:07 -227.910851 0.012894 BFGS: 132 16:36:08 -227.910846 0.035323 BFGS: 133 16:36:10 -227.910871 0.035303 BFGS: 134 16:36:11 -227.910838 0.014769 BFGS: 135 16:36:12 -227.910871 0.013377 BFGS: 136 16:36:13 -227.910892 0.012969 BFGS: 137 16:36:15 -227.910900 0.011014 BFGS: 138 16:36:15 -227.910919 0.004029 BFGS: 139 16:36:16 -227.910926 0.003802 BFGS: 140 16:36:17 -227.910932 0.003803 BFGS: 141 16:36:18 -227.910937 0.003690 BFGS: 142 16:36:19 -227.910945 0.002607 BFGS: 143 16:36:20 -227.910950 0.002244 BFGS: 144 16:36:21 -227.910952 0.036229 BFGS: 145 16:36:22 -227.910915 0.024519 BFGS: 146 16:36:22 -227.910956 0.004006 BFGS: 147 16:36:24 -227.910957 0.002468 BFGS: 148 16:36:25 -227.910957 0.002328 BFGS: 149 16:36:26 -227.910959 0.004693 BFGS: 150 16:36:27 -227.910962 0.006788 BFGS: 151 16:36:28 -227.910964 0.006956 BFGS: 152 16:36:30 -227.910967 0.005257 BFGS: 153 16:36:31 -227.910970 0.002908 BFGS: 154 16:36:33 -227.910974 0.003854 BFGS: 155 16:36:34 -227.910980 0.005770 BFGS: 156 16:36:34 -227.910987 0.005841 BFGS: 157 16:36:35 -227.910994 0.003990 BFGS: 158 16:36:35 -227.910999 0.003292 BFGS: 159 16:36:35 -227.911001 0.002778 BFGS: 160 16:36:36 -227.911002 0.002253 BFGS: 161 16:36:36 -227.911002 0.001842 BFGS: 162 16:36:37 -227.911002 0.001933 BFGS: 163 16:36:37 -227.911004 0.003348 BFGS: 164 16:36:38 -227.911007 0.003675 BFGS: 165 16:36:38 -227.911011 0.002667 BFGS: 166 16:36:38 -227.911014 0.001782 BFGS: 167 16:36:38 -227.911017 0.001283 BFGS: 168 16:36:38 -227.911018 0.001259 BFGS: 169 16:36:39 -227.911018 0.001355 BFGS: 170 16:36:39 -227.911018 0.001387 BFGS: 171 16:36:39 -227.911018 0.001403 BFGS: 172 16:36:39 -227.911018 0.001413 BFGS: 173 16:36:39 -227.911018 0.001394 BFGS: 174 16:36:39 -227.911019 0.001345 BFGS: 175 16:36:40 -227.911020 0.001281 BFGS: 176 16:36:40 -227.911020 0.001191 BFGS: 177 16:36:40 -227.911020 0.001074 BFGS: 178 16:36:40 -227.911020 0.001032 BFGS: 179 16:36:41 -227.911020 0.000967 BFGS: 180 16:36:42 -227.911019 0.000853 BFGS: 181 16:36:43 -227.911019 0.000684 BFGS: 182 16:36:43 -227.911020 0.000533 BFGS: 183 16:36:44 -227.911020 0.000377 BFGS: 184 16:36:45 -227.911021 0.000271 BFGS: 185 16:36:46 -227.911021 0.000217 BFGS: 186 16:36:47 -227.911021 0.000181 BFGS: 187 16:36:48 -227.911021 0.000151 BFGS: 188 16:36:48 -227.911021 0.000125 BFGS: 189 16:36:49 -227.911021 0.000097 BFGS: 190 16:36:49 -227.911021 0.000106 BFGS: 191 16:36:49 -227.911021 0.000083 BFGS: 192 16:36:49 -227.911021 0.000064 BFGS: 193 16:36:50 -227.911021 0.000057 BFGS: 194 16:36:50 -227.911021 0.000070 BFGS: 195 16:36:50 -227.911021 0.000080 BFGS: 196 16:36:51 -227.911021 0.000080 BFGS: 197 16:36:51 -227.911021 0.000054 BFGS: 198 16:36:51 -227.911021 0.000043 BFGS: 199 16:36:52 -227.911021 0.000020 BFGS: 200 16:36:52 -227.911021 0.000020 BFGS: 201 16:36:53 -227.911021 0.000023 BFGS: 202 16:36:53 -227.911021 0.000020 BFGS: 203 16:36:53 -227.911021 0.000015 BFGS: 204 16:36:54 -227.911021 0.000012 BFGS: 205 16:36:54 -227.911021 0.000011 BFGS: 206 16:36:54 -227.911021 0.000012 BFGS: 207 16:36:54 -227.911021 0.000014 BFGS: 208 16:36:55 -227.911021 0.000013 BFGS: 209 16:36:55 -227.911021 0.000011 BFGS: 210 16:36:55 -227.911021 0.000013 BFGS: 211 16:36:56 -227.911021 0.000016 BFGS: 212 16:36:56 -227.911021 0.000015 BFGS: 213 16:36:56 -227.911021 0.000007 BFGS: 214 16:36:57 -227.911021 0.000006 BFGS: 215 16:36:57 -227.911021 0.000005 BFGS: 216 16:36:58 -227.911021 0.000005 BFGS: 217 16:36:59 -227.911021 0.000003 BFGS: 218 16:37:00 -227.911021 0.000001 BFGS: 219 16:37:00 -227.911021 0.000001 BFGS: 220 16:37:01 -227.911021 0.000001 BFGS: 221 16:37:02 -227.911021 0.000001 BFGS: 222 16:37:02 -227.911021 0.000001 BFGS: 223 16:37:03 -227.911021 0.000000 BFGS: 224 16:37:04 -227.911021 0.000000 BFGS: 225 16:37:05 -227.911021 0.000000 BFGS: 226 16:37:05 -227.911021 0.000000 BFGS: 227 16:37:06 -227.911021 0.000000 BFGS: 228 16:37:07 -227.911021 0.000000 BFGS: 229 16:37:08 -227.911021 0.000000 BFGS: 230 16:37:09 -227.911021 0.000000 BFGS: 231 16:37:10 -227.911021 0.000000 BFGS: 232 16:37:11 -227.911021 0.000007 BFGS: 233 16:37:12 -227.911021 0.000006 BFGS: 234 16:37:13 -227.911021 0.000003 BFGS: 235 16:37:13 -227.911021 0.000001 BFGS: 236 16:37:14 -227.911021 0.000000 BFGS: 237 16:37:15 -227.911021 0.000000 BFGS: 238 16:37:16 -227.911021 0.000000 BFGS: 239 16:37:17 -227.911021 0.000000 BFGS: 240 16:37:17 -227.911021 0.000000 BFGS: 241 16:37:18 -227.911021 0.000000 BFGS: 242 16:37:19 -227.911021 0.000000 BFGS: 243 16:37:20 -227.911021 0.000000 BFGS: 244 16:37:21 -227.911021 0.000000 BFGS: 245 16:37:23 -227.911021 0.000000 BFGS: 246 16:37:24 -227.911021 0.000000 BFGS: 247 16:37:25 -227.911021 0.000000 BFGS: 248 16:37:26 -227.911021 0.000000 BFGS: 249 16:37:27 -227.911021 0.000000 BFGS: 250 16:37:28 -227.911021 0.000000 BFGS: 251 16:37:29 -227.911021 0.000000 BFGS: 252 16:37:31 -227.911021 0.000000 BFGS: 253 16:37:33 -227.911021 0.000007 BFGS: 254 16:37:34 -227.911021 0.000007 BFGS: 255 16:37:35 -227.911021 0.000003 BFGS: 256 16:37:36 -227.911021 0.000000 BFGS: 257 16:37:36 -227.911021 0.000000 BFGS: 258 16:37:38 -227.911021 0.000000 BFGS: 259 16:37:39 -227.911021 0.000000 BFGS: 260 16:37:40 -227.911021 0.000000 BFGS: 261 16:37:40 -227.911021 0.000000 BFGS: 262 16:37:41 -227.911021 0.000000 BFGS: 263 16:37:42 -227.911021 0.000000 BFGS: 264 16:37:43 -227.911021 0.000000 BFGS: 265 16:37:44 -227.911021 0.000000 BFGS: 266 16:37:44 -227.911021 0.000000 BFGS: 267 16:37:45 -227.911021 0.000000 BFGS: 268 16:37:46 -227.911021 0.000000 BFGS: 269 16:37:47 -227.911021 0.000000 BFGS: 270 16:37:48 -227.911021 0.000000 BFGS: 271 16:37:49 -227.911021 0.000000 BFGS: 272 16:37:49 -227.911021 0.000000 BFGS: 273 16:37:49 -227.911021 0.000000 BFGS: 274 16:37:50 -227.911021 0.000000 BFGS: 275 16:37:51 -227.911021 0.000000 BFGS: 276 16:37:52 -227.911021 0.000000 BFGS: 277 16:37:53 -227.911021 0.000007 BFGS: 278 16:37:54 -227.911021 0.000007 BFGS: 279 16:37:55 -227.911021 0.000003 BFGS: 280 16:37:56 -227.911021 0.000000 BFGS: 281 16:37:57 -227.911021 0.000000 BFGS: 282 16:37:58 -227.911021 0.000000 BFGS: 283 16:37:59 -227.911021 0.000000 BFGS: 284 16:38:00 -227.911021 0.000000 BFGS: 285 16:38:01 -227.911021 0.000000 BFGS: 286 16:38:03 -227.911021 0.000000 BFGS: 287 16:38:04 -227.911021 0.000000 BFGS: 288 16:38:05 -227.911021 0.000000 BFGS: 289 16:38:05 -227.911021 0.000000 BFGS: 290 16:38:06 -227.911021 0.000000 BFGS: 291 16:38:07 -227.911021 0.000000 BFGS: 292 16:38:07 -227.911021 0.000000 BFGS: 293 16:38:09 -227.911021 0.000000 BFGS: 294 16:38:09 -227.911021 0.000000 BFGS: 295 16:38:10 -227.911021 0.000007 BFGS: 296 16:38:12 -227.911021 0.000007 BFGS: 297 16:38:13 -227.911021 0.000003 BFGS: 298 16:38:13 -227.911021 0.000007 BFGS: 299 16:38:14 -227.911021 0.000002 BFGS: 300 16:38:14 -227.911021 0.000002 BFGS: 301 16:38:15 -227.911021 0.000001 BFGS: 302 16:38:15 -227.911021 0.000006 BFGS: 303 16:38:15 -227.911021 0.000002 BFGS: 304 16:38:15 -227.911021 0.000002 BFGS: 305 16:38:16 -227.911021 0.000002 BFGS: 306 16:38:16 -227.911021 0.000001 BFGS: 307 16:38:16 -227.911021 0.000001 BFGS: 308 16:38:16 -227.911021 0.000001 BFGS: 309 16:38:17 -227.911021 0.000001 BFGS: 310 16:38:17 -227.911021 0.000001 BFGS: 311 16:38:17 -227.911021 0.000001 BFGS: 312 16:38:17 -227.911021 0.000000 BFGS: 313 16:38:17 -227.911021 0.000000 BFGS: 314 16:38:17 -227.911021 0.000000 BFGS: 315 16:38:17 -227.911021 0.000000 BFGS: 316 16:38:17 -227.911021 0.000007 BFGS: 317 16:38:18 -227.911021 0.000001 BFGS: 318 16:38:18 -227.911021 0.000001 BFGS: 319 16:38:18 -227.911021 0.000001 BFGS: 320 16:38:18 -227.911021 0.000001 BFGS: 321 16:38:18 -227.911021 0.000001 BFGS: 322 16:38:18 -227.911021 0.000001 BFGS: 323 16:38:18 -227.911021 0.000001 BFGS: 324 16:38:18 -227.911021 0.000000 BFGS: 325 16:38:18 -227.911021 0.000000 BFGS: 326 16:38:18 -227.911021 0.000000 BFGS: 327 16:38:18 -227.911021 0.000000 BFGS: 328 16:38:19 -227.911021 0.000000 BFGS: 329 16:38:19 -227.911021 0.000000 BFGS: 330 16:38:19 -227.911021 0.000007 BFGS: 331 16:38:20 -227.911021 0.000001 BFGS: 332 16:38:20 -227.911021 0.000001 BFGS: 333 16:38:21 -227.911021 0.000001 BFGS: 334 16:38:21 -227.911021 0.000001 BFGS: 335 16:38:21 -227.911021 0.000001 BFGS: 336 16:38:22 -227.911021 0.000001 BFGS: 337 16:38:22 -227.911021 0.000001 BFGS: 338 16:38:23 -227.911021 0.000000 BFGS: 339 16:38:23 -227.911021 0.000000 BFGS: 340 16:38:24 -227.911021 0.000000 BFGS: 341 16:38:24 -227.911021 0.000000 BFGS: 342 16:38:25 -227.911021 0.000000 BFGS: 343 16:38:26 -227.911021 0.000000 BFGS: 344 16:38:27 -227.911021 0.000000 BFGS: 345 16:38:28 -227.911021 0.000000 BFGS: 346 16:38:29 -227.911021 0.000000 BFGS: 347 16:38:30 -227.911021 0.000000 BFGS: 348 16:38:30 -227.911021 0.000000 BFGS: 349 16:38:31 -227.911021 0.000000 BFGS: 350 16:38:31 -227.911021 0.000000 BFGS: 351 16:38:31 -227.911021 0.000000 BFGS: 352 16:38:32 -227.911021 0.000000 BFGS: 353 16:38:32 -227.911021 0.000000 BFGS: 354 16:38:33 -227.911021 0.000000 BFGS: 355 16:38:33 -227.911021 0.000000 BFGS: 356 16:38:33 -227.911021 0.000000 BFGS: 357 16:38:34 -227.911021 0.000000 BFGS: 358 16:38:34 -227.911021 0.000000 BFGS: 359 16:38:34 -227.911021 0.000007 BFGS: 360 16:38:35 -227.911021 0.000001 BFGS: 361 16:38:35 -227.911021 0.000001 BFGS: 362 16:38:36 -227.911021 0.000001 BFGS: 363 16:38:36 -227.911021 0.000001 BFGS: 364 16:38:36 -227.911021 0.000001 BFGS: 365 16:38:37 -227.911021 0.000000 BFGS: 366 16:38:37 -227.911021 0.000000 BFGS: 367 16:38:37 -227.911021 0.000000 BFGS: 368 16:38:38 -227.911021 0.000000 BFGS: 369 16:38:38 -227.911021 0.000000 BFGS: 370 16:38:38 -227.911021 0.000000 BFGS: 371 16:38:39 -227.911021 0.000000 BFGS: 372 16:38:39 -227.911021 0.000000 BFGS: 373 16:38:39 -227.911021 0.000000 BFGS: 374 16:38:40 -227.911021 0.000000 BFGS: 375 16:38:40 -227.911021 0.000000 BFGS: 376 16:38:40 -227.911021 0.000000 BFGS: 377 16:38:41 -227.911021 0.000000 BFGS: 378 16:38:42 -227.911021 0.000000 BFGS: 379 16:38:43 -227.911021 0.000007 BFGS: 380 16:38:43 -227.911021 0.000001 BFGS: 381 16:38:45 -227.911021 0.000001 BFGS: 382 16:38:47 -227.911021 0.000001 BFGS: 383 16:38:48 -227.911021 0.000001 BFGS: 384 16:38:49 -227.911021 0.000001 BFGS: 385 16:38:49 -227.911021 0.000001 BFGS: 386 16:38:50 -227.911021 0.000000 BFGS: 387 16:38:51 -227.911021 0.000000 BFGS: 388 16:38:51 -227.911021 0.000000 BFGS: 389 16:38:53 -227.911021 0.000000 BFGS: 390 16:38:54 -227.911021 0.000000 BFGS: 391 16:38:55 -227.911021 0.000000 BFGS: 392 16:38:57 -227.911021 0.000000 BFGS: 393 16:38:59 -227.911021 0.000000 BFGS: 394 16:39:00 -227.911021 0.000000 BFGS: 395 16:39:01 -227.911021 0.000000 BFGS: 396 16:39:02 -227.911021 0.000000 BFGS: 397 16:39:03 -227.911021 0.000000 BFGS: 398 16:39:04 -227.911021 0.000000 BFGS: 399 16:39:05 -227.911021 0.000000 BFGS: 400 16:39:07 -227.911021 0.000000 BFGS: 401 16:39:08 -227.911021 0.000000 BFGS: 402 16:39:10 -227.911021 0.000000 BFGS: 403 16:39:11 -227.911021 0.000000 BFGS: 404 16:39:13 -227.911021 0.000000 BFGS: 405 16:39:15 -227.911021 0.000000 BFGS: 406 16:39:16 -227.911021 0.000000 BFGS: 407 16:39:18 -227.911021 0.000000 BFGS: 408 16:39:19 -227.911021 0.000000 BFGS: 409 16:39:21 -227.911021 0.000000 BFGS: 410 16:39:22 -227.911021 0.000000 BFGS: 411 16:39:25 -227.911021 0.000000 BFGS: 412 16:39:27 -227.911021 0.000000 BFGS: 413 16:39:28 -227.911021 0.000000 BFGS: 414 16:39:29 -227.911021 0.000000 BFGS: 415 16:39:29 -227.911021 0.000000 BFGS: 416 16:39:29 -227.911021 0.000000 BFGS: 417 16:39:30 -227.911021 0.000000 BFGS: 418 16:39:30 -227.911021 0.000000 BFGS: 419 16:39:31 -227.911021 0.000000 BFGS: 420 16:39:31 -227.911021 0.000000 BFGS: 421 16:39:31 -227.911021 0.000000 BFGS: 422 16:39:32 -227.911021 0.000000 BFGS: 423 16:39:32 -227.911021 0.000000 BFGS: 424 16:39:32 -227.911021 0.000000 BFGS: 425 16:39:33 -227.911021 0.000000 Minimization converged after 425 steps. Maximum force component: 7.422054389994383e-09 eV/Angstrom Maximum stress component: 3.102377173815356e-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([[5.6494491671758755, 0.337692380693493, -0.23469266843495826], [-1.9059031426285828, 6.439827597887796, 0.07871680079383399], [-2.1558360868625046, -0.5518681043869154, 9.722510892429193]]) forces = [[ 2.16892013e-09 -2.87838117e-09 3.98613344e-09] [-2.16892013e-09 2.87838117e-09 -3.98613344e-09] [ 9.76362384e-10 -3.78049670e-09 1.32434435e-09] [-9.76362384e-10 3.78049670e-09 -1.32434435e-09] [-2.11550517e-09 5.79321142e-10 -5.39846417e-09] [ 2.11550517e-09 -5.79321142e-10 5.39846417e-09] [ 4.25169477e-09 2.08901839e-09 -6.61024820e-09] [-4.25169477e-09 -2.08901839e-09 6.61024820e-09] [-7.42205439e-09 1.33438430e-09 -4.50701028e-09] [ 7.42205439e-09 -1.33438430e-09 4.50701028e-09] [-2.62711462e-09 -3.04238137e-09 -3.69141370e-09] [ 2.62711462e-09 3.04238137e-09 3.69141370e-09] [ 1.48796116e-09 -1.95846835e-09 -1.84019981e-09] [-1.48796116e-09 1.95846835e-09 1.84019981e-09] [-4.09193112e-09 -1.38714933e-09 -7.98573219e-11] [ 4.09193112e-09 1.38714933e-09 7.98573219e-11] [ 3.64300586e-09 2.26396322e-09 1.97667848e-09] [-3.64300586e-09 -2.26396322e-09 -1.97667848e-09] [ 1.74836819e-09 3.71359888e-09 -1.17451078e-09] [-1.74836819e-09 -3.71359888e-09 1.17451078e-09] [-2.71831723e-09 2.77491020e-09 8.17098313e-10] [ 2.71831723e-09 -2.77491020e-09 -8.17098313e-10] [ 8.55818395e-10 6.24159962e-09 -1.06901325e-10] [-8.55818395e-10 -6.24159962e-09 1.06901325e-10] [-1.34926986e-09 -5.73075563e-09 7.31666347e-10] [ 1.34926986e-09 5.73075563e-09 -7.31666347e-10] [ 3.30933307e-09 -8.02663064e-10 -6.94804797e-09] [-3.30933307e-09 8.02663064e-10 6.94804797e-09] [-3.73068356e-09 -1.96661466e-09 1.50794223e-09] [ 3.73068356e-09 1.96661466e-09 -1.50794223e-09] [ 5.54739406e-09 3.64778521e-09 -9.72042077e-10] [-5.54739406e-09 -3.64778521e-09 9.72042077e-10] [ 1.08571339e-10 1.78460698e-09 -9.78798870e-10] [-1.08571339e-10 -1.78460698e-09 9.78798870e-10]] stress = [-3.10237717e-10 -2.73797309e-10 -2.07191621e-10 -3.50441278e-12 -4.44001610e-11 -9.90484802e-12] energy per atom = -6.633977235557079 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0