element(s): ['O', 'V'] AFLOW prototype label: A2B_tP48_138_2ij_j Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5575', '0.89810108', '0.40782825', '0.62584756', '0.40557164', '0.12462951', '0.39943222', '0.75011755', '0.62494643', '0.45415099', '0.749784', '0.37489397'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[1.5782825e-01 6.5782825e-01 3.7584756e-01] [1.5557164e-01 6.5557164e-01 8.7462951e-01] [1.4943222e-01 1.1755000e-04 3.7494643e-01] [2.0415099e-01 9.9978400e-01 1.2489397e-01]] spacegroup = 138 cell = [[8.5575, 0, 0], [0, 8.5575, 0], [0, 0, 7.6855]] ========================================= Step Time Energy fmax BFGS: 0 15:43:36 75.525977 238.8578 BFGS: 1 15:43:38 -93.460788 168.5387 BFGS: 2 15:43:38 -120.255720 158.8304 BFGS: 3 15:43:39 -144.076642 150.9310 BFGS: 4 15:43:40 -168.042078 142.6699 BFGS: 5 15:43:40 -191.801784 133.9184 BFGS: 6 15:43:41 -212.482039 126.2511 BFGS: 7 15:43:42 -229.354437 120.0976 BFGS: 8 15:43:44 -245.086672 114.3127 BFGS: 9 15:43:46 -258.431987 109.5847 BFGS: 10 15:43:48 -270.065007 105.6164 BFGS: 11 15:43:50 -281.116420 101.8588 BFGS: 12 15:43:54 -292.195348 98.0444 BFGS: 13 15:43:58 -303.252328 94.2022 BFGS: 14 15:44:00 -314.154113 90.4080 BFGS: 15 15:44:03 -324.786202 86.7213 BFGS: 16 15:44:05 -335.069661 83.1892 BFGS: 17 15:44:06 -344.995946 79.7881 BFGS: 18 15:44:08 -354.728932 76.4312 BFGS: 19 15:44:11 -364.407335 73.0405 BFGS: 20 15:44:12 -373.962900 69.6515 BFGS: 21 15:44:13 -383.287217 66.3276 BFGS: 22 15:44:15 -392.277929 63.1314 BFGS: 23 15:44:16 -400.873731 60.1055 BFGS: 24 15:44:17 -409.049588 57.2694 BFGS: 25 15:44:19 -416.808924 54.6253 BFGS: 26 15:44:22 -424.172215 52.1631 BFGS: 27 15:44:22 -431.182657 49.8556 BFGS: 28 15:44:23 -437.894982 47.6694 BFGS: 29 15:44:23 -444.383017 45.5602 BFGS: 30 15:44:23 -450.725044 43.4830 BFGS: 31 15:44:23 -456.972997 41.4110 BFGS: 32 15:44:25 -463.138792 39.3440 BFGS: 33 15:44:26 -469.196669 37.3039 BFGS: 34 15:44:29 -475.106351 35.3216 BFGS: 35 15:44:30 -480.829412 33.4269 BFGS: 36 15:44:30 -486.340451 31.6381 BFGS: 37 15:44:31 -491.618844 30.6168 BFGS: 38 15:44:33 -496.660129 30.1196 BFGS: 39 15:44:34 -501.466270 29.6208 BFGS: 40 15:44:35 -506.045584 29.1221 BFGS: 41 15:44:36 -510.416582 28.6277 BFGS: 42 15:44:37 -514.586771 28.1382 BFGS: 43 15:44:38 -518.571917 27.6543 BFGS: 44 15:44:39 -522.388184 27.1809 BFGS: 45 15:44:40 -526.048799 26.7092 BFGS: 46 15:44:41 -529.572319 26.2374 BFGS: 47 15:44:42 -532.979122 25.7726 BFGS: 48 15:44:42 -536.280470 25.3172 BFGS: 49 15:44:43 -539.482906 24.8678 BFGS: 50 15:44:43 -542.589155 24.4193 BFGS: 51 15:44:44 -545.610385 23.9713 BFGS: 52 15:44:44 -548.554817 23.5228 BFGS: 53 15:44:45 -551.429764 23.0700 BFGS: 54 15:44:46 -554.244207 22.6177 BFGS: 55 15:44:47 -556.997213 22.1659 BFGS: 56 15:44:47 -559.691510 21.7038 BFGS: 57 15:44:47 -562.329671 21.2364 BFGS: 58 15:44:48 -564.912157 20.7630 BFGS: 59 15:44:48 -567.439123 20.2835 BFGS: 60 15:44:49 -569.908853 19.7981 BFGS: 61 15:44:52 -572.320795 19.3069 BFGS: 62 15:44:53 -574.673034 18.8107 BFGS: 63 15:44:53 -576.963344 18.3102 BFGS: 64 15:44:55 -579.189423 17.8065 BFGS: 65 15:44:55 -581.349098 17.3008 BFGS: 66 15:44:57 -583.440508 16.7944 BFGS: 67 15:44:58 -585.462270 16.2887 BFGS: 68 15:44:58 -587.413600 15.7850 BFGS: 69 15:44:59 -589.294387 15.2847 BFGS: 70 15:45:00 -591.105210 14.7889 BFGS: 71 15:45:01 -592.847303 14.2986 BFGS: 72 15:45:01 -594.522487 13.8146 BFGS: 73 15:45:02 -596.133055 13.3377 BFGS: 74 15:45:02 -597.681662 12.8681 BFGS: 75 15:45:03 -599.171192 12.4063 BFGS: 76 15:45:03 -600.604649 11.9523 BFGS: 77 15:45:04 -601.985121 11.5047 BFGS: 78 15:45:04 -603.316804 11.0667 BFGS: 79 15:45:05 -604.600888 10.6412 BFGS: 80 15:45:06 -605.839765 10.2182 BFGS: 81 15:45:07 -607.036606 9.8026 BFGS: 82 15:45:07 -608.193386 9.3939 BFGS: 83 15:45:08 -609.312408 8.9888 BFGS: 84 15:45:10 -610.396784 8.5936 BFGS: 85 15:45:11 -611.446540 8.2045 BFGS: 86 15:45:12 -612.463137 7.8216 BFGS: 87 15:45:13 -613.448008 7.4445 BFGS: 88 15:45:13 -614.402840 7.0776 BFGS: 89 15:45:14 -615.328388 6.7117 BFGS: 90 15:45:15 -616.225455 6.5981 BFGS: 91 15:45:15 -617.095082 6.5778 BFGS: 92 15:45:16 -617.938098 6.5625 BFGS: 93 15:45:17 -618.755327 6.6886 BFGS: 94 15:45:18 -619.547642 6.9749 BFGS: 95 15:45:18 -620.316025 7.2500 BFGS: 96 15:45:19 -621.060912 7.5161 BFGS: 97 15:45:20 -621.783262 7.7726 BFGS: 98 15:45:21 -622.484822 8.0212 BFGS: 99 15:45:22 -623.164995 8.2596 BFGS: 100 15:45:24 -623.824711 8.4903 BFGS: 101 15:45:25 -624.464768 8.7127 BFGS: 102 15:45:25 -625.086056 8.9274 BFGS: 103 15:45:26 -625.689491 9.1348 BFGS: 104 15:45:27 -626.276040 9.3351 BFGS: 105 15:45:28 -626.846742 9.5288 BFGS: 106 15:45:28 -627.402528 9.7160 BFGS: 107 15:45:30 -627.944620 9.8968 BFGS: 108 15:45:31 -628.474196 10.0718 BFGS: 109 15:45:31 -628.993014 10.2412 BFGS: 110 15:45:32 -629.501867 10.4097 BFGS: 111 15:45:33 -630.001980 10.5698 BFGS: 112 15:45:35 -630.494512 10.7238 BFGS: 113 15:45:35 -630.980970 10.8724 BFGS: 114 15:45:36 -631.461711 11.0147 BFGS: 115 15:45:37 -631.939155 11.1534 BFGS: 116 15:45:37 -632.414073 11.2865 BFGS: 117 15:45:39 -632.888171 11.4156 BFGS: 118 15:45:39 -633.362604 11.5402 BFGS: 119 15:45:41 -633.838483 11.6603 BFGS: 120 15:45:41 -634.316796 11.7757 BFGS: 121 15:45:42 -634.798382 11.8864 BFGS: 122 15:45:43 -635.283922 11.9948 BFGS: 123 15:45:43 -635.773687 12.0957 BFGS: 124 15:45:44 -636.267720 12.1910 BFGS: 125 15:45:44 -636.765349 12.2804 BFGS: 126 15:45:44 -637.269499 12.3655 BFGS: 127 15:45:44 -637.783548 12.4473 BFGS: 128 15:45:44 -638.311515 12.5263 BFGS: 129 15:45:45 -638.857708 12.6028 BFGS: 130 15:45:46 -639.426446 12.6773 BFGS: 131 15:45:46 -640.021957 12.7499 BFGS: 132 15:45:47 -640.648015 13.0711 BFGS: 133 15:45:47 -641.307518 13.3927 BFGS: 134 15:45:47 -642.001830 13.6967 BFGS: 135 15:45:47 -642.730118 13.9682 BFGS: 136 15:45:47 -643.488084 14.1877 BFGS: 137 15:45:48 -644.267272 14.3303 BFGS: 138 15:45:49 -645.049899 14.3681 BFGS: 139 15:45:50 -645.833330 14.2713 BFGS: 140 15:45:51 -646.613926 14.0019 BFGS: 141 15:45:52 -647.386604 13.5117 BFGS: 142 15:45:52 -648.144882 13.4089 BFGS: 143 15:45:53 -648.877817 13.5061 BFGS: 144 15:45:53 -649.571877 13.6448 BFGS: 145 15:45:55 -650.210031 13.8491 BFGS: 146 15:45:55 -650.781386 14.1715 BFGS: 147 15:45:56 -651.316939 14.7106 BFGS: 148 15:45:56 -651.815179 15.3544 BFGS: 149 15:45:56 -652.188893 15.5725 BFGS: 150 15:45:57 -652.625194 15.3882 BFGS: 151 15:45:57 -653.190602 15.0888 BFGS: 152 15:45:58 -653.723431 14.8414 BFGS: 153 15:45:59 -654.247219 14.6338 BFGS: 154 15:46:00 -654.763688 14.4528 BFGS: 155 15:46:01 -655.271576 14.2958 BFGS: 156 15:46:02 -655.768948 14.1574 BFGS: 157 15:46:02 -656.256339 14.0378 BFGS: 158 15:46:02 -656.733542 13.9299 BFGS: 159 15:46:02 -657.201948 13.8371 BFGS: 160 15:46:03 -657.661934 13.7524 BFGS: 161 15:46:03 -658.114854 13.6781 BFGS: 162 15:46:03 -658.561559 13.6106 BFGS: 163 15:46:03 -659.003111 13.5500 BFGS: 164 15:46:03 -659.440296 13.4946 BFGS: 165 15:46:04 -659.873874 13.4438 BFGS: 166 15:46:05 -660.304598 13.3967 BFGS: 167 15:46:06 -660.732471 13.3539 BFGS: 168 15:46:06 -661.158492 13.3134 BFGS: 169 15:46:08 -661.582081 13.2746 BFGS: 170 15:46:08 -662.004303 13.2377 BFGS: 171 15:46:09 -662.424996 13.2001 BFGS: 172 15:46:09 -662.843912 13.1672 BFGS: 173 15:46:10 -663.261716 13.1340 BFGS: 174 15:46:11 -663.678503 13.1049 BFGS: 175 15:46:12 -664.094126 13.0731 BFGS: 176 15:46:13 -664.508265 13.0418 BFGS: 177 15:46:13 -664.920866 13.0112 BFGS: 178 15:46:14 -665.331832 12.9810 BFGS: 179 15:46:14 -665.741046 12.9511 BFGS: 180 15:46:15 -666.148373 12.9217 BFGS: 181 15:46:15 -666.553798 12.8944 BFGS: 182 15:46:15 -666.957117 12.8649 BFGS: 183 15:46:16 -667.358159 12.8358 BFGS: 184 15:46:16 -667.756766 12.8071 BFGS: 185 15:46:16 -668.152768 12.7789 BFGS: 186 15:46:17 -668.546020 12.7511 BFGS: 187 15:46:18 -668.936382 12.7238 BFGS: 188 15:46:18 -669.323734 12.6971 BFGS: 189 15:46:19 -669.707968 12.6710 BFGS: 190 15:46:20 -670.088992 12.6455 BFGS: 191 15:46:20 -670.466732 12.6206 BFGS: 192 15:46:21 -670.841131 12.5966 BFGS: 193 15:46:22 -671.212152 12.5733 BFGS: 194 15:46:23 -671.580031 12.5514 BFGS: 195 15:46:23 -671.944235 12.5303 BFGS: 196 15:46:24 -672.305249 12.5103 BFGS: 197 15:46:24 -672.662870 12.4909 BFGS: 198 15:46:25 -673.017241 12.4729 BFGS: 199 15:46:26 -673.368449 12.4559 BFGS: 200 15:46:26 -673.716616 12.4403 BFGS: 201 15:46:27 -674.061942 12.4277 BFGS: 202 15:46:27 -674.404336 12.4144 BFGS: 203 15:46:27 -674.744095 12.4024 BFGS: 204 15:46:28 -675.081457 12.3923 BFGS: 205 15:46:28 -675.416590 12.3837 BFGS: 206 15:46:29 -675.749703 12.3768 BFGS: 207 15:46:30 -676.081002 12.3717 BFGS: 208 15:46:30 -676.410712 12.3683 BFGS: 209 15:46:31 -676.739061 12.3668 BFGS: 210 15:46:32 -677.066635 12.3660 BFGS: 211 15:46:32 -677.393323 12.3703 BFGS: 212 15:46:33 -677.719093 12.3741 BFGS: 213 15:46:33 -678.044364 12.3813 BFGS: 214 15:46:34 -678.369335 12.3898 BFGS: 215 15:46:34 -678.694309 12.4010 BFGS: 216 15:46:34 -679.019456 12.4142 BFGS: 217 15:46:35 -679.344987 12.4299 BFGS: 218 15:46:35 -679.671051 12.4480 BFGS: 219 15:46:35 -679.997800 12.4686 BFGS: 220 15:46:36 -680.325343 12.4919 BFGS: 221 15:46:38 -680.653977 12.5178 BFGS: 222 15:46:38 -680.983384 12.5466 BFGS: 223 15:46:39 -681.313663 12.5775 BFGS: 224 15:46:41 -681.644794 12.6115 BFGS: 225 15:46:42 -681.978532 12.6496 BFGS: 226 15:46:42 -682.317842 12.6918 BFGS: 227 15:46:43 -682.664904 12.7367 BFGS: 228 15:46:43 -683.022574 12.7844 BFGS: 229 15:46:44 -683.394533 12.8340 BFGS: 230 15:46:44 -683.780625 12.8853 BFGS: 231 15:46:44 -684.184076 12.9371 BFGS: 232 15:46:45 -684.606591 12.9890 BFGS: 233 15:46:45 -685.050234 13.0397 BFGS: 234 15:46:45 -685.518015 13.0915 BFGS: 235 15:46:45 -686.011510 13.1416 BFGS: 236 15:46:46 -686.534300 13.1883 BFGS: 237 15:46:48 -687.086081 13.2321 BFGS: 238 15:46:48 -687.668843 13.2725 BFGS: 239 15:46:49 -688.285384 13.3093 BFGS: 240 15:46:50 -688.940432 13.3421 BFGS: 241 15:46:51 -689.632163 13.3707 BFGS: 242 15:46:51 -690.363226 13.3942 BFGS: 243 15:46:52 -691.135771 13.4149 BFGS: 244 15:46:53 -691.956563 13.4306 BFGS: 245 15:46:53 -692.823797 13.4404 BFGS: 246 15:46:54 -693.745129 13.4456 BFGS: 247 15:46:54 -694.719309 13.4448 BFGS: 248 15:46:54 -695.756363 13.4347 BFGS: 249 15:46:54 -696.858116 13.4187 BFGS: 250 15:46:55 -698.036081 13.3950 BFGS: 251 15:46:55 -699.297062 13.3645 BFGS: 252 15:46:56 -700.655910 13.3257 BFGS: 253 15:46:57 -702.128005 13.2757 BFGS: 254 15:46:57 -703.734849 13.2147 BFGS: 255 15:46:58 -705.499915 13.1404 BFGS: 256 15:46:58 -707.454810 13.0490 BFGS: 257 15:46:59 -709.632515 12.9377 BFGS: 258 15:46:59 -712.076632 12.8009 BFGS: 259 15:47:00 -714.833501 12.6337 BFGS: 260 15:47:01 -717.944609 12.4259 BFGS: 261 15:47:01 -721.495777 12.1726 BFGS: 262 15:47:02 -725.564308 11.8617 BFGS: 263 15:47:03 -730.310949 11.4843 BFGS: 264 15:47:04 -735.935141 11.2122 BFGS: 265 15:47:06 -742.410396 11.4731 BFGS: 266 15:47:07 -748.650346 11.3100 BFGS: 267 15:47:07 -750.838295 11.0692 BFGS: 268 15:47:07 -752.039118 11.0070 BFGS: 269 15:47:07 -753.107542 10.9825 BFGS: 270 15:47:08 -754.141064 10.9684 BFGS: 271 15:47:08 -755.177733 10.9544 BFGS: 272 15:47:09 -756.222888 10.9387 BFGS: 273 15:47:09 -757.285099 10.9201 BFGS: 274 15:47:09 -758.363361 10.8993 BFGS: 275 15:47:09 -759.460448 10.8767 BFGS: 276 15:47:09 -760.575304 10.8556 BFGS: 277 15:47:09 -761.708387 10.8314 BFGS: 278 15:47:09 -762.859557 10.8071 BFGS: 279 15:47:10 -764.029352 10.7830 BFGS: 280 15:47:10 -765.217000 10.7597 BFGS: 281 15:47:11 -766.422777 10.7373 BFGS: 282 15:47:11 -767.646279 10.7186 BFGS: 283 15:47:11 -768.887221 10.6990 BFGS: 284 15:47:12 -770.145887 10.6821 BFGS: 285 15:47:13 -771.421066 10.6685 BFGS: 286 15:47:14 -772.713449 10.6542 BFGS: 287 15:47:14 -774.020722 10.6426 BFGS: 288 15:47:15 -775.344072 10.6335 BFGS: 289 15:47:16 -776.682119 10.6315 BFGS: 290 15:47:17 -778.035094 10.6359 BFGS: 291 15:47:18 -779.398177 10.6348 BFGS: 292 15:47:18 -780.770394 10.6364 BFGS: 293 15:47:19 -782.150033 10.6398 BFGS: 294 15:47:20 -783.556027 10.6585 BFGS: 295 15:47:21 -785.003490 10.6837 BFGS: 296 15:47:21 -786.496740 10.7228 BFGS: 297 15:47:21 -788.054113 10.7807 BFGS: 298 15:47:21 -789.687822 10.8515 BFGS: 299 15:47:21 -791.418272 10.9410 BFGS: 300 15:47:22 -793.267804 11.0512 BFGS: 301 15:47:22 -795.261575 11.1789 BFGS: 302 15:47:23 -797.447151 11.3402 BFGS: 303 15:47:23 -799.860449 11.5299 BFGS: 304 15:47:24 -802.560169 11.7550 BFGS: 305 15:47:25 -805.627831 12.0196 BFGS: 306 15:47:25 -809.160831 12.3209 BFGS: 307 15:47:26 -813.268139 12.6705 BFGS: 308 15:47:26 -818.117107 13.0678 BFGS: 309 15:47:27 -823.857919 13.5142 BFGS: 310 15:47:27 -830.566748 13.9952 BFGS: 311 15:47:28 -837.141823 14.3871 BFGS: 312 15:47:28 -842.409195 14.6025 BFGS: 313 15:47:29 -845.536680 14.5288 BFGS: 314 15:47:29 -847.301814 14.3685 BFGS: 315 15:47:30 -848.556849 14.1120 BFGS: 316 15:47:30 -849.618652 13.9132 BFGS: 317 15:47:31 -850.574644 13.6124 BFGS: 318 15:47:32 -851.491715 13.5498 BFGS: 319 15:47:32 -852.413638 14.0859 BFGS: 320 15:47:33 -853.424939 14.7502 BFGS: 321 15:47:33 -854.652755 15.5145 BFGS: 322 15:47:34 -856.373708 17.0761 BFGS: 323 15:47:35 -858.185680 18.2643 BFGS: 324 15:47:35 -860.421698 17.6445 BFGS: 325 15:47:36 -861.985131 16.2532 BFGS: 326 15:47:36 -863.673811 14.8306 BFGS: 327 15:47:37 -865.558924 13.6607 BFGS: 328 15:47:37 -866.905569 13.7890 BFGS: 329 15:47:38 -867.539723 14.5638 BFGS: 330 15:47:38 -868.648526 15.6248 BFGS: 331 15:47:39 -869.860167 16.0875 BFGS: 332 15:47:39 -870.755851 15.9813 BFGS: 333 15:47:39 -871.536312 15.6382 BFGS: 334 15:47:40 -872.217613 15.2019 BFGS: 335 15:47:40 -872.824709 14.8939 BFGS: 336 15:47:40 -873.374651 15.0809 BFGS: 337 15:47:40 -873.883871 15.2400 BFGS: 338 15:47:41 -874.365625 15.3753 BFGS: 339 15:47:41 -874.830517 15.4975 BFGS: 340 15:47:41 -875.285690 15.5974 BFGS: 341 15:47:42 -875.736222 15.6833 BFGS: 342 15:47:42 -876.185669 15.7573 BFGS: 343 15:47:43 -876.636219 15.8208 BFGS: 344 15:47:44 -877.089108 15.8750 BFGS: 345 15:47:44 -877.545366 15.9208 BFGS: 346 15:47:45 -878.005634 15.9576 BFGS: 347 15:47:45 -878.467065 15.9896 BFGS: 348 15:47:46 -878.931969 16.0165 BFGS: 349 15:47:47 -879.399998 16.0385 BFGS: 350 15:47:48 -879.871012 16.0563 BFGS: 351 15:47:48 -880.344687 16.0701 BFGS: 352 15:47:49 -880.820841 16.0803 BFGS: 353 15:47:50 -881.299179 16.0871 BFGS: 354 15:47:51 -881.779496 16.0907 BFGS: 355 15:47:52 -882.261516 16.0912 BFGS: 356 15:47:52 -882.745221 16.0888 BFGS: 357 15:47:53 -883.229870 16.0838 BFGS: 358 15:47:53 -883.715629 16.0761 BFGS: 359 15:47:54 -884.202131 16.0656 BFGS: 360 15:47:55 -884.689281 16.0527 BFGS: 361 15:47:56 -885.176808 16.0428 BFGS: 362 15:47:56 -885.664171 16.0310 BFGS: 363 15:47:57 -886.151284 16.0099 BFGS: 364 15:47:58 -886.638792 15.9984 BFGS: 365 15:47:58 -887.125792 15.9712 BFGS: 366 15:47:58 -887.613003 15.9456 BFGS: 367 15:47:59 -888.099303 15.9155 BFGS: 368 15:47:59 -888.586987 15.8870 BFGS: 369 15:48:00 -889.073066 15.8494 BFGS: 370 15:48:00 -889.560912 15.8165 BFGS: 371 15:48:01 -890.047761 15.7818 BFGS: 372 15:48:02 -890.536498 15.7502 BFGS: 373 15:48:03 -891.026495 15.7355 BFGS: 374 15:48:03 -891.514924 15.6472 BFGS: 375 15:48:04 -891.983251 15.4602 BFGS: 376 15:48:05 -892.490876 15.4004 BFGS: 377 15:48:05 -893.010517 15.3293 BFGS: 378 15:48:06 -893.541014 15.2570 BFGS: 379 15:48:06 -894.084802 15.1795 BFGS: 380 15:48:07 -894.641415 15.1013 BFGS: 381 15:48:08 -895.212955 15.0201 BFGS: 382 15:48:08 -895.800063 14.9386 BFGS: 383 15:48:08 -896.402962 14.8539 BFGS: 384 15:48:09 -897.022274 14.7719 BFGS: 385 15:48:10 -897.659368 14.6834 BFGS: 386 15:48:10 -898.312670 14.5937 BFGS: 387 15:48:11 -898.983220 14.5019 BFGS: 388 15:48:11 -899.670271 14.4096 BFGS: 389 15:48:12 -900.374107 14.3162 BFGS: 390 15:48:13 -901.094554 14.2218 BFGS: 391 15:48:13 -901.831533 14.1264 BFGS: 392 15:48:14 -902.584859 14.0301 BFGS: 393 15:48:15 -903.355102 13.9372 BFGS: 394 15:48:15 -904.141943 13.8390 BFGS: 395 15:48:16 -904.944516 13.7453 BFGS: 396 15:48:16 -905.762744 13.6463 BFGS: 397 15:48:17 -906.596169 13.5465 BFGS: 398 15:48:17 -907.444621 13.4411 BFGS: 399 15:48:19 -908.309210 13.3387 BFGS: 400 15:48:19 -909.187953 13.2375 BFGS: 401 15:48:20 -910.080483 13.1353 BFGS: 402 15:48:21 -910.987291 13.0329 BFGS: 403 15:48:22 -911.908535 12.9375 BFGS: 404 15:48:22 -912.844818 12.8466 BFGS: 405 15:48:22 -913.794198 12.7507 BFGS: 406 15:48:23 -914.759064 12.6478 BFGS: 407 15:48:23 -915.737604 12.5489 BFGS: 408 15:48:23 -916.730101 12.4482 BFGS: 409 15:48:24 -917.735801 12.3433 BFGS: 410 15:48:25 -918.755000 12.2369 BFGS: 411 15:48:25 -919.786632 12.1279 BFGS: 412 15:48:25 -920.831990 12.0197 BFGS: 413 15:48:26 -921.889422 11.9135 BFGS: 414 15:48:27 -922.959959 11.8030 BFGS: 415 15:48:27 -924.041722 11.6979 BFGS: 416 15:48:27 -925.136326 11.5831 BFGS: 417 15:48:28 -926.191397 11.5343 BFGS: 418 15:48:28 -927.195391 11.5436 BFGS: 419 15:48:29 -928.334491 11.4291 BFGS: 420 15:48:29 -929.479560 11.3311 BFGS: 421 15:48:30 -930.647563 11.2273 BFGS: 422 15:48:30 -931.820195 11.1306 BFGS: 423 15:48:30 -933.016897 10.9921 BFGS: 424 15:48:31 -934.212798 10.9144 BFGS: 425 15:48:31 -935.243071 11.0078 BFGS: 426 15:48:32 -936.472892 10.8799 BFGS: 427 15:48:32 -937.710262 10.7611 BFGS: 428 15:48:32 -938.961479 10.6360 BFGS: 429 15:48:33 -940.225027 10.5129 BFGS: 430 15:48:34 -941.502542 10.3861 BFGS: 431 15:48:34 -942.794024 10.2665 BFGS: 432 15:48:35 -944.097320 10.5240 BFGS: 433 15:48:36 -945.416968 10.9123 BFGS: 434 15:48:37 -946.749777 11.3070 BFGS: 435 15:48:37 -948.098525 11.7136 BFGS: 436 15:48:38 -949.461060 12.1280 BFGS: 437 15:48:38 -950.837697 12.5507 BFGS: 438 15:48:39 -952.229768 12.9836 BFGS: 439 15:48:39 -953.634680 13.4213 BFGS: 440 15:48:39 -955.056619 13.8719 BFGS: 441 15:48:40 -956.493208 14.3312 BFGS: 442 15:48:40 -957.943545 14.7986 BFGS: 443 15:48:41 -959.408840 15.2737 BFGS: 444 15:48:41 -960.888874 15.7583 BFGS: 445 15:48:42 -962.383809 16.2520 BFGS: 446 15:48:42 -963.893353 16.7540 BFGS: 447 15:48:43 -965.415921 17.2614 BFGS: 448 15:48:43 -966.954842 17.7785 BFGS: 449 15:48:44 -968.507377 18.3021 BFGS: 450 15:48:45 -970.073960 18.8318 BFGS: 451 15:48:46 -971.656634 19.3701 BFGS: 452 15:48:47 -973.253947 19.9157 BFGS: 453 15:48:47 -974.865917 20.4675 BFGS: 454 15:48:48 -976.491557 21.0255 BFGS: 455 15:48:48 -978.132880 21.5888 BFGS: 456 15:48:49 -979.786516 22.1528 BFGS: 457 15:48:49 -981.458284 22.7271 BFGS: 458 15:48:50 -983.146228 23.3089 BFGS: 459 15:48:50 -984.850911 23.9019 BFGS: 460 15:48:51 -986.567918 24.4913 BFGS: 461 15:48:51 -988.308443 25.0965 BFGS: 462 15:48:52 -990.063458 25.7074 BFGS: 463 15:48:52 -991.836993 26.3305 BFGS: 464 15:48:53 -993.625587 26.9623 BFGS: 465 15:48:53 -995.415576 27.5788 BFGS: 466 15:48:54 -997.172210 28.1554 BFGS: 467 15:48:54 -998.847754 28.6317 BFGS: 468 15:48:54 -1000.467385 29.0293 BFGS: 469 15:48:55 -1001.987587 29.3061 BFGS: 470 15:48:55 -1003.482093 29.5277 BFGS: 471 15:48:56 -1004.847147 29.6112 BFGS: 472 15:48:57 -1006.277553 29.7003 BFGS: 473 15:48:58 -1007.493834 29.6175 BFGS: 474 15:48:58 -1008.868955 29.5796 BFGS: 475 15:48:59 -1010.042907 29.4196 BFGS: 476 15:48:59 -1011.298491 29.2464 BFGS: 477 15:49:00 -1012.462476 29.0071 BFGS: 478 15:49:00 -1013.648871 28.7392 BFGS: 479 15:49:01 -1014.800177 28.4381 BFGS: 480 15:49:01 -1015.954389 28.1165 BFGS: 481 15:49:02 -1017.096456 27.7643 BFGS: 482 15:49:02 -1018.232335 27.3913 BFGS: 483 15:49:03 -1019.365282 27.0043 BFGS: 484 15:49:04 -1020.498971 26.5956 BFGS: 485 15:49:04 -1021.627044 26.1717 BFGS: 486 15:49:06 -1022.759003 25.7325 BFGS: 487 15:49:06 -1023.887800 25.2811 BFGS: 488 15:49:07 -1025.022291 24.8153 BFGS: 489 15:49:07 -1026.152466 24.3414 BFGS: 490 15:49:08 -1027.293497 23.8506 BFGS: 491 15:49:08 -1028.427980 23.3532 BFGS: 492 15:49:09 -1029.572429 22.8377 BFGS: 493 15:49:11 -1030.712738 22.3176 BFGS: 494 15:49:11 -1031.865559 21.7810 BFGS: 495 15:49:12 -1033.006894 21.2427 BFGS: 496 15:49:14 -1034.167109 20.6805 BFGS: 497 15:49:14 -1035.305585 20.2143 BFGS: 498 15:49:15 -1036.479424 20.2577 BFGS: 499 15:49:15 -1037.604505 20.1926 BFGS: 500 15:49:15 -1038.797002 20.2695 BFGS: 501 15:49:15 -1039.896233 20.1446 BFGS: 502 15:49:16 -1041.102709 20.2575 BFGS: 503 15:49:16 -1042.186741 20.1039 BFGS: 504 15:49:17 -1043.367984 20.1756 BFGS: 505 15:49:17 -1044.458088 20.0469 BFGS: 506 15:49:17 -1045.601424 20.0497 BFGS: 507 15:49:18 -1046.690806 19.9360 BFGS: 508 15:49:18 -1047.800624 19.8858 BFGS: 509 15:49:19 -1048.875823 19.7704 BFGS: 510 15:49:19 -1049.955987 19.6851 BFGS: 511 15:49:20 -1051.004533 19.5455 BFGS: 512 15:49:20 -1052.050836 19.4281 BFGS: 513 15:49:21 -1053.060833 19.2575 BFGS: 514 15:49:21 -1054.063903 19.1082 BFGS: 515 15:49:22 -1055.025736 18.8977 BFGS: 516 15:49:22 -1055.975762 18.7141 BFGS: 517 15:49:24 -1056.879590 18.4627 BFGS: 518 15:49:24 -1057.768885 18.2486 BFGS: 519 15:49:24 -1058.602864 17.9453 BFGS: 520 15:49:25 -1059.425527 17.7084 BFGS: 521 15:49:26 -1060.178694 17.3518 BFGS: 522 15:49:27 -1060.929358 17.1076 BFGS: 523 15:49:28 -1061.594662 16.9383 BFGS: 524 15:49:29 -1062.268876 16.6099 BFGS: 525 15:49:30 -1062.840608 16.4584 BFGS: 526 15:49:30 -1063.432483 16.0511 BFGS: 527 15:49:30 -1063.924883 15.8835 BFGS: 528 15:49:30 -1064.426427 15.4726 BFGS: 529 15:49:32 -1064.857624 15.2561 BFGS: 530 15:49:32 -1065.284867 14.8748 BFGS: 531 15:49:32 -1065.669226 14.6257 BFGS: 532 15:49:32 -1066.046747 14.2734 BFGS: 533 15:49:32 -1066.401138 14.0112 BFGS: 534 15:49:32 -1066.755996 13.6790 BFGS: 535 15:49:33 -1067.100190 13.4240 BFGS: 536 15:49:33 -1067.453445 13.1066 BFGS: 537 15:49:33 -1067.806931 12.8595 BFGS: 538 15:49:33 -1068.177976 12.5472 BFGS: 539 15:49:33 -1068.558065 12.2972 BFGS: 540 15:49:34 -1068.964125 12.0520 BFGS: 541 15:49:35 -1069.386989 11.9766 BFGS: 542 15:49:35 -1069.849640 11.9951 BFGS: 543 15:49:36 -1070.339093 11.9263 BFGS: 544 15:49:37 -1070.891823 11.9577 BFGS: 545 15:49:38 -1071.485262 11.8066 BFGS: 546 15:49:38 -1072.200890 11.7729 BFGS: 547 15:49:39 -1073.002639 11.2439 BFGS: 548 15:49:39 -1073.804948 11.0174 BFGS: 549 15:49:40 -1074.878537 9.2029 BFGS: 550 15:49:41 -1075.509383 8.9481 BFGS: 551 15:49:41 -1076.110123 8.4062 BFGS: 552 15:49:41 -1076.654789 8.1228 BFGS: 553 15:49:41 -1077.191720 7.8106 BFGS: 554 15:49:42 -1077.715478 7.5222 BFGS: 555 15:49:43 -1078.231003 7.2275 BFGS: 556 15:49:44 -1078.740512 7.0225 BFGS: 557 15:49:45 -1079.246509 6.8525 BFGS: 558 15:49:45 -1079.751421 6.7147 BFGS: 559 15:49:46 -1080.253434 6.5901 BFGS: 560 15:49:46 -1080.755811 6.4684 BFGS: 561 15:49:47 -1081.259133 6.3190 BFGS: 562 15:49:47 -1081.761989 6.1136 BFGS: 563 15:49:48 -1082.266759 5.8159 BFGS: 564 15:49:48 -1082.773894 5.3819 BFGS: 565 15:49:48 -1083.285262 4.7683 BFGS: 566 15:49:50 -1083.803534 4.1124 BFGS: 567 15:49:50 -1084.345689 4.0642 BFGS: 568 15:49:52 -1084.941093 4.1927 BFGS: 569 15:49:53 -1085.671737 4.4473 BFGS: 570 15:49:53 -1086.131567 5.1389 BFGS: 571 15:49:54 -1086.620792 5.1143 BFGS: 572 15:49:55 -1086.851289 4.5498 BFGS: 573 15:49:55 -1086.972726 3.9050 BFGS: 574 15:49:55 -1087.099446 3.4545 BFGS: 575 15:49:56 -1087.169994 3.3221 BFGS: 576 15:49:57 -1087.208936 3.9320 BFGS: 577 15:49:57 -1087.227983 4.0843 BFGS: 578 15:49:59 -1087.242079 4.7658 BFGS: 579 15:49:59 -1087.249261 4.8056 BFGS: 580 15:50:00 -1087.255336 4.9618 BFGS: 581 15:50:00 -1087.257417 4.9081 BFGS: 582 15:50:00 -1087.259496 4.7940 BFGS: 583 15:50:01 -1087.259844 4.7500 BFGS: 584 15:50:01 -1087.260113 4.7094 BFGS: 585 15:50:02 -1087.260185 4.7055 BFGS: 586 15:50:02 -1087.260306 4.7011 BFGS: 587 15:50:03 -1087.260414 4.7009 BFGS: 588 15:50:03 -1087.260812 4.7006 BFGS: 589 15:50:04 -1087.261747 4.7003 BFGS: 590 15:50:04 -1087.264288 4.6986 BFGS: 591 15:50:05 -1087.270836 4.6935 BFGS: 592 15:50:05 -1087.288017 4.6780 BFGS: 593 15:50:06 -1087.332428 4.6363 BFGS: 594 15:50:06 -1087.445520 4.5295 BFGS: 595 15:50:07 -1087.672226 4.3235 BFGS: 596 15:50:08 -1087.923643 4.1048 BFGS: 597 15:50:08 -1088.197999 3.8650 BFGS: 598 15:50:08 -1088.485067 3.5977 BFGS: 599 15:50:09 -1088.773761 3.3171 BFGS: 600 15:50:09 -1089.054537 3.0211 BFGS: 601 15:50:10 -1089.320086 2.7117 BFGS: 602 15:50:10 -1089.564977 2.3877 BFGS: 603 15:50:11 -1089.783756 2.0537 BFGS: 604 15:50:11 -1089.973553 1.7039 BFGS: 605 15:50:12 -1090.130312 1.3439 BFGS: 606 15:50:13 -1090.251434 0.9734 BFGS: 607 15:50:13 -1090.335280 0.5977 BFGS: 608 15:50:14 -1090.379434 0.2164 BFGS: 609 15:50:15 -1090.386472 0.0512 BFGS: 610 15:50:16 -1090.386490 0.0497 BFGS: 611 15:50:16 -1090.386498 0.0486 BFGS: 612 15:50:17 -1090.386500 0.0484 BFGS: 613 15:50:18 -1090.386501 0.0482 BFGS: 614 15:50:19 -1090.386501 0.0481 BFGS: 615 15:50:20 -1090.386501 0.0480 BFGS: 616 15:50:21 -1090.386501 0.0479 BFGS: 617 15:50:21 -1090.386501 0.0478 BFGS: 618 15:50:22 -1090.386502 0.0476 BFGS: 619 15:50:22 -1090.386503 0.0472 BFGS: 620 15:50:22 -1090.386505 0.0461 BFGS: 621 15:50:23 -1090.386511 0.0436 BFGS: 622 15:50:24 -1090.386526 0.0419 BFGS: 623 15:50:25 -1090.386556 0.0428 BFGS: 624 15:50:25 -1090.386598 0.0340 BFGS: 625 15:50:25 -1090.386629 0.0158 BFGS: 626 15:50:25 -1090.386638 0.0029 BFGS: 627 15:50:25 -1090.386639 0.0006 BFGS: 628 15:50:26 -1090.386639 0.0001 BFGS: 629 15:50:26 -1090.386639 0.0000 BFGS: 630 15:50:26 -1090.386639 0.0000 BFGS: 631 15:50:26 -1090.386639 0.0000 BFGS: 632 15:50:26 -1090.386639 0.0000 BFGS: 633 15:50:26 -1090.386639 0.0000 BFGS: 634 15:50:26 -1090.386639 0.0000 BFGS: 635 15:50:27 -1090.386639 0.0000 BFGS: 636 15:50:27 -1090.386639 0.0000 Minimization converged after 636 steps. Maximum force component: 6.2744477227431466e-09 eV/Angstrom Maximum stress component: 6.092392246037971e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.2377931 0.7377931 0.35637986] [0.7622069 0.2622069 0.35637986] [0.7622069 0.7377931 0.85637986] [0.2377931 0.2622069 0.85637986] [0.2622069 0.2377931 0.64362014] [0.7377931 0.7622069 0.64362014] [0.7377931 0.2377931 0.14362014] [0.2622069 0.7622069 0.14362014] [0.15576161 0.65576161 0.19768247] [0.84423839 0.34423839 0.19768247] [0.84423839 0.65576161 0.69768247] [0.15576161 0.34423839 0.69768247] [0.34423839 0.15576161 0.80231753] [0.65576161 0.84423839 0.80231753] [0.65576161 0.15576161 0.30231753] [0.34423839 0.84423839 0.30231753] [0.07632266 0.99835889 0.33020235] [0.92367734 0.00164111 0.33020235] [0.50164111 0.57632266 0.83020235] [0.49835889 0.42367734 0.83020235] [0.42367734 0.49835889 0.66979765] [0.57632266 0.50164111 0.66979765] [0.99835889 0.07632266 0.16979765] [0.00164111 0.92367734 0.16979765] [0.42367734 0.50164111 0.16979765] [0.57632266 0.49835889 0.16979765] [0.99835889 0.92367734 0.66979765] [0.00164111 0.07632266 0.66979765] [0.07632266 0.00164111 0.83020235] [0.92367734 0.99835889 0.83020235] [0.50164111 0.42367734 0.33020235] [0.49835889 0.57632266 0.33020235] [0.246758 0.01465666 0.07655324] [0.753242 0.98534334 0.07655324] [0.48534334 0.746758 0.57655324] [0.51465666 0.253242 0.57655324] [0.253242 0.51465666 0.92344676] [0.746758 0.48534334 0.92344676] [0.01465666 0.246758 0.42344676] [0.98534334 0.753242 0.42344676] [0.253242 0.48534334 0.42344676] [0.746758 0.51465666 0.42344676] [0.01465666 0.753242 0.92344676] [0.98534334 0.246758 0.92344676] [0.246758 0.98534334 0.57655324] [0.753242 0.01465666 0.57655324] [0.48534334 0.253242 0.07655324] [0.51465666 0.746758 0.07655324]] cellpar = Cell([[8.252356258767685, -4.2207279066662014e-36, 4.128741750423331e-35], [2.8618268489245877e-35, 8.252356258767733, 5.707297718903434e-18], [-3.1716580968717457e-34, 7.75601984795598e-18, 6.002056089487734]]) forces = [[ 3.64743404e-10 3.64743404e-10 1.61429984e-09] [-3.64743404e-10 -3.64743404e-10 1.61429984e-09] [-3.64743404e-10 3.64743404e-10 1.61429984e-09] [ 3.64743404e-10 -3.64743404e-10 1.61429984e-09] [-3.64743404e-10 3.64743404e-10 -1.61429984e-09] [ 3.64743404e-10 -3.64743404e-10 -1.61429984e-09] [ 3.64743404e-10 3.64743404e-10 -1.61429984e-09] [-3.64743404e-10 -3.64743404e-10 -1.61429984e-09] [-3.25901192e-10 -3.25901192e-10 -1.90600731e-09] [ 3.25901192e-10 3.25901192e-10 -1.90600731e-09] [ 3.25901192e-10 -3.25901192e-10 -1.90600731e-09] [-3.25901192e-10 3.25901192e-10 -1.90600731e-09] [ 3.25901192e-10 -3.25901192e-10 1.90600731e-09] [-3.25901192e-10 3.25901192e-10 1.90600731e-09] [-3.25901192e-10 -3.25901192e-10 1.90600731e-09] [ 3.25901192e-10 3.25901192e-10 1.90600731e-09] [-5.30138671e-09 -3.24765882e-09 -6.27444772e-09] [ 5.30138671e-09 3.24765882e-09 -6.27444772e-09] [ 3.24765882e-09 -5.30138671e-09 -6.27444772e-09] [-3.24765882e-09 5.30138671e-09 -6.27444772e-09] [ 5.30138671e-09 -3.24765882e-09 6.27444772e-09] [-5.30138671e-09 3.24765882e-09 6.27444772e-09] [-3.24765882e-09 -5.30138671e-09 6.27444772e-09] [ 3.24765882e-09 5.30138671e-09 6.27444772e-09] [ 5.30138671e-09 3.24765882e-09 6.27444772e-09] [-5.30138671e-09 -3.24765882e-09 6.27444772e-09] [-3.24765882e-09 5.30138671e-09 6.27444772e-09] [ 3.24765882e-09 -5.30138671e-09 6.27444772e-09] [-5.30138671e-09 3.24765882e-09 -6.27444772e-09] [ 5.30138671e-09 -3.24765882e-09 -6.27444772e-09] [ 3.24765882e-09 5.30138671e-09 -6.27444772e-09] [-3.24765882e-09 -5.30138671e-09 -6.27444772e-09] [-1.05478120e-09 -7.54957735e-10 -5.71579556e-11] [ 1.05478120e-09 7.54957735e-10 -5.71579556e-11] [ 7.54957735e-10 -1.05478120e-09 -5.71579556e-11] [-7.54957735e-10 1.05478120e-09 -5.71579556e-11] [ 1.05478120e-09 -7.54957735e-10 5.71579556e-11] [-1.05478120e-09 7.54957735e-10 5.71579556e-11] [-7.54957735e-10 -1.05478120e-09 5.71579556e-11] [ 7.54957735e-10 1.05478120e-09 5.71579556e-11] [ 1.05478120e-09 7.54957735e-10 5.71579556e-11] [-1.05478120e-09 -7.54957735e-10 5.71579556e-11] [-7.54957735e-10 1.05478120e-09 5.71579556e-11] [ 7.54957735e-10 -1.05478120e-09 5.71579556e-11] [-1.05478120e-09 7.54957735e-10 -5.71579556e-11] [ 1.05478120e-09 -7.54957735e-10 -5.71579556e-11] [ 7.54957735e-10 1.05478120e-09 -5.71579556e-11] [-7.54957735e-10 -1.05478120e-09 -5.71579556e-11]] stress = [ 2.49545297e-11 2.49545297e-11 6.09239225e-11 -5.07321571e-27 1.59265759e-32 -9.64328774e-49] energy per atom = -22.716388307349494 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0