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 16:25:49 75.525977 238.857850 BFGS: 1 16:25:49 -93.460788 168.538651 BFGS: 2 16:25:49 -120.255720 158.830445 BFGS: 3 16:25:49 -144.076642 150.930985 BFGS: 4 16:25:50 -168.042078 142.669919 BFGS: 5 16:25:50 -191.801784 133.918404 BFGS: 6 16:25:50 -212.482039 126.251094 BFGS: 7 16:25:50 -229.354437 120.097580 BFGS: 8 16:25:50 -245.086672 114.312698 BFGS: 9 16:25:50 -258.431987 109.584719 BFGS: 10 16:25:50 -270.065007 105.616435 BFGS: 11 16:25:50 -281.116420 101.858776 BFGS: 12 16:25:50 -292.195348 98.044436 BFGS: 13 16:25:50 -303.252328 94.202213 BFGS: 14 16:25:50 -314.154113 90.408034 BFGS: 15 16:25:50 -324.786202 86.721331 BFGS: 16 16:25:50 -335.069661 83.189220 BFGS: 17 16:25:50 -344.995946 79.788067 BFGS: 18 16:25:50 -354.728932 76.431231 BFGS: 19 16:25:51 -364.407335 73.040510 BFGS: 20 16:25:51 -373.962900 69.651459 BFGS: 21 16:25:51 -383.287217 66.327588 BFGS: 22 16:25:51 -392.277929 63.131424 BFGS: 23 16:25:51 -400.873731 60.105498 BFGS: 24 16:25:51 -409.049588 57.269419 BFGS: 25 16:25:51 -416.808924 54.625326 BFGS: 26 16:25:51 -424.172215 52.163085 BFGS: 27 16:25:51 -431.182657 49.855570 BFGS: 28 16:25:51 -437.894982 47.669440 BFGS: 29 16:25:51 -444.383017 45.560161 BFGS: 30 16:25:51 -450.725044 43.483046 BFGS: 31 16:25:51 -456.972997 41.411015 BFGS: 32 16:25:51 -463.138792 39.343980 BFGS: 33 16:25:51 -469.196669 37.303870 BFGS: 34 16:25:51 -475.106351 35.321623 BFGS: 35 16:25:52 -480.829412 33.426885 BFGS: 36 16:25:52 -486.340451 31.638096 BFGS: 37 16:25:52 -491.618844 30.616812 BFGS: 38 16:25:52 -496.660129 30.119641 BFGS: 39 16:25:52 -501.466270 29.620829 BFGS: 40 16:25:52 -506.045584 29.122095 BFGS: 41 16:25:52 -510.416582 28.627722 BFGS: 42 16:25:52 -514.586771 28.138195 BFGS: 43 16:25:52 -518.571917 27.654322 BFGS: 44 16:25:52 -522.388184 27.180946 BFGS: 45 16:25:52 -526.048799 26.709187 BFGS: 46 16:25:52 -529.572319 26.237364 BFGS: 47 16:25:52 -532.979122 25.772573 BFGS: 48 16:25:53 -536.280470 25.317222 BFGS: 49 16:25:53 -539.482906 24.867841 BFGS: 50 16:25:53 -542.589155 24.419288 BFGS: 51 16:25:53 -545.610385 23.971321 BFGS: 52 16:25:53 -548.554817 23.522780 BFGS: 53 16:25:53 -551.429764 23.069989 BFGS: 54 16:25:53 -554.244207 22.617683 BFGS: 55 16:25:53 -556.997213 22.165856 BFGS: 56 16:25:53 -559.691510 21.703797 BFGS: 57 16:25:53 -562.329671 21.236388 BFGS: 58 16:25:53 -564.912157 20.763034 BFGS: 59 16:25:54 -567.439123 20.283546 BFGS: 60 16:25:54 -569.908853 19.798092 BFGS: 61 16:25:54 -572.320795 19.306937 BFGS: 62 16:25:54 -574.673034 18.810690 BFGS: 63 16:25:54 -576.963344 18.310187 BFGS: 64 16:25:54 -579.189423 17.806474 BFGS: 65 16:25:54 -581.349098 17.300763 BFGS: 66 16:25:54 -583.440508 16.794375 BFGS: 67 16:25:54 -585.462270 16.288680 BFGS: 68 16:25:54 -587.413600 15.785036 BFGS: 69 16:25:54 -589.294387 15.284727 BFGS: 70 16:25:54 -591.105210 14.788917 BFGS: 71 16:25:55 -592.847303 14.298614 BFGS: 72 16:25:55 -594.522487 13.814645 BFGS: 73 16:25:55 -596.133055 13.337652 BFGS: 74 16:25:55 -597.681662 12.868095 BFGS: 75 16:25:55 -599.171192 12.406269 BFGS: 76 16:25:55 -600.604649 11.952322 BFGS: 77 16:25:55 -601.985121 11.504742 BFGS: 78 16:25:55 -603.316804 11.066709 BFGS: 79 16:25:55 -604.600888 10.641179 BFGS: 80 16:25:55 -605.839765 10.218230 BFGS: 81 16:25:56 -607.036606 9.802559 BFGS: 82 16:25:56 -608.193386 9.393907 BFGS: 83 16:25:56 -609.312408 8.988828 BFGS: 84 16:25:56 -610.396784 8.593562 BFGS: 85 16:25:56 -611.446540 8.204538 BFGS: 86 16:25:56 -612.463137 7.821601 BFGS: 87 16:25:56 -613.448008 7.444468 BFGS: 88 16:25:56 -614.402840 7.077647 BFGS: 89 16:25:57 -615.328388 6.711713 BFGS: 90 16:25:57 -616.225455 6.598069 BFGS: 91 16:25:57 -617.095082 6.577780 BFGS: 92 16:25:57 -617.938098 6.562468 BFGS: 93 16:25:57 -618.755327 6.688613 BFGS: 94 16:25:57 -619.547642 6.974853 BFGS: 95 16:25:57 -620.316025 7.249993 BFGS: 96 16:25:57 -621.060912 7.516144 BFGS: 97 16:25:57 -621.783262 7.772603 BFGS: 98 16:25:57 -622.484822 8.021187 BFGS: 99 16:25:58 -623.164995 8.259618 BFGS: 100 16:25:58 -623.824711 8.490295 BFGS: 101 16:25:58 -624.464768 8.712710 BFGS: 102 16:25:58 -625.086056 8.927446 BFGS: 103 16:25:58 -625.689491 9.134787 BFGS: 104 16:25:58 -626.276040 9.335100 BFGS: 105 16:25:58 -626.846742 9.528841 BFGS: 106 16:25:58 -627.402528 9.716048 BFGS: 107 16:25:58 -627.944620 9.896774 BFGS: 108 16:25:58 -628.474196 10.071803 BFGS: 109 16:25:58 -628.993014 10.241201 BFGS: 110 16:25:58 -629.501867 10.409676 BFGS: 111 16:25:59 -630.001980 10.569769 BFGS: 112 16:25:59 -630.494512 10.723796 BFGS: 113 16:25:59 -630.980970 10.872409 BFGS: 114 16:25:59 -631.461711 11.014732 BFGS: 115 16:25:59 -631.939156 11.153390 BFGS: 116 16:25:59 -632.414073 11.286488 BFGS: 117 16:25:59 -632.888171 11.415615 BFGS: 118 16:25:59 -633.362604 11.540198 BFGS: 119 16:25:59 -633.838483 11.660276 BFGS: 120 16:25:59 -634.316796 11.775720 BFGS: 121 16:25:59 -634.798382 11.886409 BFGS: 122 16:25:59 -635.283922 11.994795 BFGS: 123 16:25:59 -635.773687 12.095717 BFGS: 124 16:26:00 -636.267720 12.191027 BFGS: 125 16:26:00 -636.765349 12.280361 BFGS: 126 16:26:00 -637.269499 12.365534 BFGS: 127 16:26:00 -637.783548 12.447264 BFGS: 128 16:26:00 -638.311515 12.526267 BFGS: 129 16:26:00 -638.857708 12.602786 BFGS: 130 16:26:00 -639.426446 12.677292 BFGS: 131 16:26:00 -640.021957 12.749939 BFGS: 132 16:26:00 -640.648015 13.071126 BFGS: 133 16:26:00 -641.307518 13.392747 BFGS: 134 16:26:01 -642.001830 13.696684 BFGS: 135 16:26:01 -642.730118 13.968217 BFGS: 136 16:26:01 -643.488084 14.187686 BFGS: 137 16:26:01 -644.267272 14.330273 BFGS: 138 16:26:01 -645.049899 14.368145 BFGS: 139 16:26:01 -645.833330 14.271282 BFGS: 140 16:26:01 -646.613926 14.001934 BFGS: 141 16:26:01 -647.386604 13.511715 BFGS: 142 16:26:01 -648.144882 13.408887 BFGS: 143 16:26:01 -648.877817 13.506087 BFGS: 144 16:26:02 -649.571877 13.644804 BFGS: 145 16:26:02 -650.210031 13.849107 BFGS: 146 16:26:02 -650.781386 14.171472 BFGS: 147 16:26:02 -651.316939 14.710630 BFGS: 148 16:26:02 -651.815179 15.354356 BFGS: 149 16:26:02 -652.188893 15.572479 BFGS: 150 16:26:02 -652.625194 15.388221 BFGS: 151 16:26:02 -653.190602 15.088806 BFGS: 152 16:26:02 -653.723431 14.841403 BFGS: 153 16:26:02 -654.247219 14.633784 BFGS: 154 16:26:03 -654.763688 14.452788 BFGS: 155 16:26:03 -655.271576 14.295791 BFGS: 156 16:26:03 -655.768948 14.157435 BFGS: 157 16:26:03 -656.256339 14.037827 BFGS: 158 16:26:03 -656.733542 13.929881 BFGS: 159 16:26:03 -657.201948 13.837054 BFGS: 160 16:26:03 -657.661934 13.752379 BFGS: 161 16:26:03 -658.114854 13.678122 BFGS: 162 16:26:03 -658.561559 13.610592 BFGS: 163 16:26:03 -659.003111 13.550031 BFGS: 164 16:26:03 -659.440296 13.494555 BFGS: 165 16:26:04 -659.873874 13.443806 BFGS: 166 16:26:04 -660.304598 13.396743 BFGS: 167 16:26:04 -660.732471 13.353929 BFGS: 168 16:26:04 -661.158492 13.313440 BFGS: 169 16:26:04 -661.582081 13.274621 BFGS: 170 16:26:04 -662.004303 13.237731 BFGS: 171 16:26:04 -662.424996 13.200140 BFGS: 172 16:26:04 -662.843912 13.167201 BFGS: 173 16:26:04 -663.261716 13.134025 BFGS: 174 16:26:04 -663.678503 13.104915 BFGS: 175 16:26:05 -664.094126 13.073063 BFGS: 176 16:26:05 -664.508265 13.041814 BFGS: 177 16:26:05 -664.920866 13.011175 BFGS: 178 16:26:05 -665.331832 12.980954 BFGS: 179 16:26:05 -665.741046 12.951140 BFGS: 180 16:26:05 -666.148373 12.921666 BFGS: 181 16:26:05 -666.553798 12.894436 BFGS: 182 16:26:05 -666.957117 12.864942 BFGS: 183 16:26:05 -667.358159 12.835756 BFGS: 184 16:26:05 -667.756766 12.807107 BFGS: 185 16:26:05 -668.152768 12.778862 BFGS: 186 16:26:05 -668.546020 12.751104 BFGS: 187 16:26:06 -668.936382 12.723833 BFGS: 188 16:26:06 -669.323734 12.697104 BFGS: 189 16:26:06 -669.707968 12.670958 BFGS: 190 16:26:06 -670.088992 12.645450 BFGS: 191 16:26:06 -670.466732 12.620637 BFGS: 192 16:26:06 -670.841131 12.596579 BFGS: 193 16:26:06 -671.212152 12.573337 BFGS: 194 16:26:06 -671.580031 12.551403 BFGS: 195 16:26:06 -671.944235 12.530284 BFGS: 196 16:26:06 -672.305249 12.510290 BFGS: 197 16:26:06 -672.662870 12.490904 BFGS: 198 16:26:07 -673.017241 12.472865 BFGS: 199 16:26:07 -673.368449 12.455929 BFGS: 200 16:26:07 -673.716616 12.440302 BFGS: 201 16:26:07 -674.061942 12.427718 BFGS: 202 16:26:07 -674.404336 12.414431 BFGS: 203 16:26:07 -674.744095 12.402448 BFGS: 204 16:26:07 -675.081457 12.392316 BFGS: 205 16:26:07 -675.416590 12.383708 BFGS: 206 16:26:07 -675.749703 12.376834 BFGS: 207 16:26:07 -676.081002 12.371660 BFGS: 208 16:26:07 -676.410712 12.368286 BFGS: 209 16:26:07 -676.739061 12.366751 BFGS: 210 16:26:08 -677.066635 12.366035 BFGS: 211 16:26:08 -677.393323 12.370257 BFGS: 212 16:26:08 -677.719093 12.374094 BFGS: 213 16:26:08 -678.044364 12.381268 BFGS: 214 16:26:08 -678.369335 12.389809 BFGS: 215 16:26:08 -678.694309 12.400978 BFGS: 216 16:26:08 -679.019455 12.414173 BFGS: 217 16:26:08 -679.344987 12.429898 BFGS: 218 16:26:08 -679.671051 12.447976 BFGS: 219 16:26:08 -679.997800 12.468644 BFGS: 220 16:26:08 -680.325343 12.491870 BFGS: 221 16:26:09 -680.653977 12.517783 BFGS: 222 16:26:09 -680.983384 12.546584 BFGS: 223 16:26:09 -681.313663 12.577498 BFGS: 224 16:26:09 -681.644794 12.611469 BFGS: 225 16:26:09 -681.978532 12.649580 BFGS: 226 16:26:09 -682.317842 12.691816 BFGS: 227 16:26:09 -682.664904 12.736675 BFGS: 228 16:26:09 -683.022574 12.784399 BFGS: 229 16:26:09 -683.394533 12.834031 BFGS: 230 16:26:09 -683.780625 12.885313 BFGS: 231 16:26:09 -684.184076 12.937112 BFGS: 232 16:26:10 -684.606591 12.988973 BFGS: 233 16:26:10 -685.050234 13.039734 BFGS: 234 16:26:10 -685.518015 13.091480 BFGS: 235 16:26:10 -686.011510 13.141552 BFGS: 236 16:26:10 -686.534300 13.188312 BFGS: 237 16:26:10 -687.086081 13.232082 BFGS: 238 16:26:10 -687.668843 13.272528 BFGS: 239 16:26:10 -688.285384 13.309302 BFGS: 240 16:26:10 -688.940432 13.342115 BFGS: 241 16:26:10 -689.632163 13.370678 BFGS: 242 16:26:10 -690.363226 13.394225 BFGS: 243 16:26:10 -691.135771 13.414941 BFGS: 244 16:26:11 -691.956563 13.430556 BFGS: 245 16:26:11 -692.823797 13.440356 BFGS: 246 16:26:11 -693.745129 13.445563 BFGS: 247 16:26:11 -694.719309 13.444795 BFGS: 248 16:26:11 -695.756362 13.434713 BFGS: 249 16:26:11 -696.858116 13.418730 BFGS: 250 16:26:11 -698.036081 13.394991 BFGS: 251 16:26:11 -699.297062 13.364528 BFGS: 252 16:26:11 -700.655910 13.325689 BFGS: 253 16:26:11 -702.128005 13.275728 BFGS: 254 16:26:11 -703.734849 13.214666 BFGS: 255 16:26:12 -705.499915 13.140422 BFGS: 256 16:26:12 -707.454809 13.049002 BFGS: 257 16:26:12 -709.632515 12.937744 BFGS: 258 16:26:12 -712.076632 12.800894 BFGS: 259 16:26:12 -714.833501 12.633695 BFGS: 260 16:26:12 -717.944609 12.425860 BFGS: 261 16:26:12 -721.495777 12.172594 BFGS: 262 16:26:12 -725.564307 11.861684 BFGS: 263 16:26:12 -730.310948 11.484261 BFGS: 264 16:26:12 -735.935141 11.212234 BFGS: 265 16:26:12 -742.410396 11.473110 BFGS: 266 16:26:12 -748.650346 11.310003 BFGS: 267 16:26:13 -750.838294 11.069242 BFGS: 268 16:26:13 -752.039117 11.006966 BFGS: 269 16:26:13 -753.107541 10.982512 BFGS: 270 16:26:13 -754.141064 10.968444 BFGS: 271 16:26:13 -755.177732 10.954445 BFGS: 272 16:26:13 -756.222888 10.938734 BFGS: 273 16:26:13 -757.285100 10.920065 BFGS: 274 16:26:13 -758.363361 10.899341 BFGS: 275 16:26:13 -759.460449 10.876741 BFGS: 276 16:26:13 -760.575305 10.855566 BFGS: 277 16:26:13 -761.708388 10.831352 BFGS: 278 16:26:14 -762.859559 10.807091 BFGS: 279 16:26:14 -764.029354 10.783049 BFGS: 280 16:26:14 -765.217002 10.759721 BFGS: 281 16:26:14 -766.422780 10.737324 BFGS: 282 16:26:14 -767.646282 10.718588 BFGS: 283 16:26:14 -768.887224 10.698960 BFGS: 284 16:26:14 -770.145890 10.682098 BFGS: 285 16:26:14 -771.421069 10.668460 BFGS: 286 16:26:14 -772.713453 10.654196 BFGS: 287 16:26:14 -774.020726 10.642620 BFGS: 288 16:26:14 -775.344076 10.633479 BFGS: 289 16:26:15 -776.682123 10.631503 BFGS: 290 16:26:15 -778.035099 10.635928 BFGS: 291 16:26:15 -779.398182 10.634778 BFGS: 292 16:26:15 -780.770398 10.636403 BFGS: 293 16:26:15 -782.150038 10.639791 BFGS: 294 16:26:15 -783.556031 10.658513 BFGS: 295 16:26:15 -785.003493 10.683678 BFGS: 296 16:26:15 -786.496742 10.722781 BFGS: 297 16:26:15 -788.054114 10.780739 BFGS: 298 16:26:15 -789.687820 10.851450 BFGS: 299 16:26:15 -791.418267 10.940985 BFGS: 300 16:26:16 -793.267795 11.051163 BFGS: 301 16:26:16 -795.261563 11.178928 BFGS: 302 16:26:16 -797.447135 11.340225 BFGS: 303 16:26:16 -799.860430 11.529890 BFGS: 304 16:26:16 -802.560147 11.755034 BFGS: 305 16:26:16 -805.627810 12.019595 BFGS: 306 16:26:16 -809.160811 12.320855 BFGS: 307 16:26:16 -813.268126 12.670491 BFGS: 308 16:26:16 -818.117109 13.067765 BFGS: 309 16:26:16 -823.857947 13.514216 BFGS: 310 16:26:16 -830.566815 13.995197 BFGS: 311 16:26:17 -837.141906 14.387141 BFGS: 312 16:26:17 -842.409268 14.602543 BFGS: 313 16:26:17 -845.536762 14.528769 BFGS: 314 16:26:17 -847.301910 14.368494 BFGS: 315 16:26:17 -848.556959 14.112007 BFGS: 316 16:26:17 -849.618780 13.913219 BFGS: 317 16:26:17 -850.574791 13.612379 BFGS: 318 16:26:17 -851.491881 13.549869 BFGS: 319 16:26:17 -852.413806 14.085926 BFGS: 320 16:26:17 -853.425061 14.750096 BFGS: 321 16:26:17 -854.652725 15.514227 BFGS: 322 16:26:18 -856.373298 17.075535 BFGS: 323 16:26:18 -858.185253 18.264256 BFGS: 324 16:26:18 -860.420925 17.645871 BFGS: 325 16:26:18 -861.984641 16.254458 BFGS: 326 16:26:18 -863.673370 14.831740 BFGS: 327 16:26:18 -865.558346 13.661374 BFGS: 328 16:26:18 -866.905771 13.788463 BFGS: 329 16:26:18 -867.540148 14.563467 BFGS: 330 16:26:18 -868.647958 15.623425 BFGS: 331 16:26:18 -869.860002 16.086851 BFGS: 332 16:26:19 -870.755797 15.980965 BFGS: 333 16:26:19 -871.536327 15.638110 BFGS: 334 16:26:19 -872.217683 15.201947 BFGS: 335 16:26:19 -872.824826 14.893770 BFGS: 336 16:26:19 -873.374806 15.080851 BFGS: 337 16:26:19 -873.884057 15.239931 BFGS: 338 16:26:19 -874.365835 15.375206 BFGS: 339 16:26:19 -874.830744 15.497451 BFGS: 340 16:26:19 -875.285930 15.597333 BFGS: 341 16:26:19 -875.736471 15.683169 BFGS: 342 16:26:19 -876.185923 15.757247 BFGS: 343 16:26:20 -876.636477 15.820674 BFGS: 344 16:26:20 -877.089367 15.874892 BFGS: 345 16:26:20 -877.545625 15.920667 BFGS: 346 16:26:20 -878.005890 15.957544 BFGS: 347 16:26:20 -878.467319 15.989550 BFGS: 348 16:26:20 -878.932221 16.016384 BFGS: 349 16:26:20 -879.400247 16.038392 BFGS: 350 16:26:20 -879.871258 16.056204 BFGS: 351 16:26:20 -880.344931 16.070021 BFGS: 352 16:26:20 -880.821082 16.080253 BFGS: 353 16:26:21 -881.299417 16.087037 BFGS: 354 16:26:21 -881.779732 16.090650 BFGS: 355 16:26:21 -882.261752 16.091180 BFGS: 356 16:26:21 -882.745457 16.088827 BFGS: 357 16:26:21 -883.230107 16.083810 BFGS: 358 16:26:21 -883.715869 16.076097 BFGS: 359 16:26:21 -884.202374 16.065598 BFGS: 360 16:26:21 -884.689528 16.052698 BFGS: 361 16:26:21 -885.177060 16.042860 BFGS: 362 16:26:21 -885.664430 16.031084 BFGS: 363 16:26:21 -886.151551 16.009986 BFGS: 364 16:26:21 -886.639067 15.998459 BFGS: 365 16:26:21 -887.126077 15.971319 BFGS: 366 16:26:21 -887.613296 15.945708 BFGS: 367 16:26:21 -888.099606 15.915613 BFGS: 368 16:26:21 -888.587298 15.887138 BFGS: 369 16:26:22 -889.073387 15.849507 BFGS: 370 16:26:22 -889.561241 15.816603 BFGS: 371 16:26:22 -890.048097 15.781927 BFGS: 372 16:26:22 -890.536843 15.750326 BFGS: 373 16:26:22 -891.026606 15.730956 BFGS: 374 16:26:22 -891.512318 15.634786 BFGS: 375 16:26:22 -891.993068 15.515767 BFGS: 376 16:26:22 -892.480000 15.428032 BFGS: 377 16:26:22 -893.000718 15.335343 BFGS: 378 16:26:22 -893.534981 15.208530 BFGS: 379 16:26:22 -894.070760 15.126664 BFGS: 380 16:26:22 -894.623523 15.043302 BFGS: 381 16:26:22 -895.195419 14.956383 BFGS: 382 16:26:22 -895.785719 14.867707 BFGS: 383 16:26:22 -896.394890 14.782493 BFGS: 384 16:26:23 -897.023037 14.690468 BFGS: 385 16:26:23 -897.669143 14.596221 BFGS: 386 16:26:23 -898.332480 14.501931 BFGS: 387 16:26:23 -899.013062 14.406557 BFGS: 388 16:26:23 -899.710544 14.310513 BFGS: 389 16:26:23 -900.424742 14.213567 BFGS: 390 16:26:23 -901.155291 14.116015 BFGS: 391 16:26:23 -901.901920 14.017736 BFGS: 392 16:26:23 -902.664572 13.923204 BFGS: 393 16:26:23 -903.443611 13.823276 BFGS: 394 16:26:23 -904.237567 13.728271 BFGS: 395 16:26:23 -905.046677 13.627895 BFGS: 396 16:26:23 -905.870074 13.527158 BFGS: 397 16:26:23 -906.707477 13.420951 BFGS: 398 16:26:23 -907.559886 13.317991 BFGS: 399 16:26:23 -908.425312 13.215640 BFGS: 400 16:26:24 -909.303502 13.113201 BFGS: 401 16:26:24 -910.194409 13.010168 BFGS: 402 16:26:24 -911.097964 12.914357 BFGS: 403 16:26:24 -912.015510 12.811702 BFGS: 404 16:26:24 -912.944890 12.725088 BFGS: 405 16:26:24 -913.887849 12.621334 BFGS: 406 16:26:24 -914.842622 12.516845 BFGS: 407 16:26:24 -915.809278 12.417082 BFGS: 408 16:26:24 -916.787421 12.316123 BFGS: 409 16:26:24 -917.777391 12.210030 BFGS: 410 16:26:24 -918.778291 12.102761 BFGS: 411 16:26:24 -919.789915 11.995702 BFGS: 412 16:26:24 -920.812258 11.883607 BFGS: 413 16:26:24 -921.845405 11.775164 BFGS: 414 16:26:24 -922.888877 11.664531 BFGS: 415 16:26:25 -923.942518 11.554481 BFGS: 416 16:26:25 -925.006268 11.442367 BFGS: 417 16:26:25 -926.081594 11.330254 BFGS: 418 16:26:25 -927.166021 11.214569 BFGS: 419 16:26:25 -928.260131 11.100756 BFGS: 420 16:26:25 -929.363340 10.982108 BFGS: 421 16:26:25 -930.476683 10.879632 BFGS: 422 16:26:25 -931.597571 10.767241 BFGS: 423 16:26:25 -932.728540 10.651416 BFGS: 424 16:26:25 -933.867498 10.524491 BFGS: 425 16:26:25 -935.017441 10.407432 BFGS: 426 16:26:25 -936.172022 10.347728 BFGS: 427 16:26:25 -937.338412 10.490736 BFGS: 428 16:26:25 -938.496453 10.549952 BFGS: 429 16:26:25 -939.692937 10.706113 BFGS: 430 16:26:26 -940.902984 10.850350 BFGS: 431 16:26:26 -942.122286 11.019700 BFGS: 432 16:26:26 -943.320650 11.117108 BFGS: 433 16:26:26 -944.509839 11.380757 BFGS: 434 16:26:26 -945.708832 11.825007 BFGS: 435 16:26:26 -946.938052 12.295821 BFGS: 436 16:26:26 -948.192560 12.771542 BFGS: 437 16:26:26 -949.465457 13.244784 BFGS: 438 16:26:26 -950.751600 13.716805 BFGS: 439 16:26:26 -952.047358 14.191661 BFGS: 440 16:26:26 -953.350674 14.668973 BFGS: 441 16:26:26 -954.660059 15.154620 BFGS: 442 16:26:26 -955.974295 15.646913 BFGS: 443 16:26:26 -957.293097 16.145665 BFGS: 444 16:26:27 -958.614803 16.651670 BFGS: 445 16:26:27 -959.938870 17.164035 BFGS: 446 16:26:27 -961.264481 17.682655 BFGS: 447 16:26:27 -962.591252 18.207162 BFGS: 448 16:26:27 -963.916608 18.733717 BFGS: 449 16:26:27 -965.242599 19.268021 BFGS: 450 16:26:27 -966.566880 19.806340 BFGS: 451 16:26:27 -967.888429 20.348400 BFGS: 452 16:26:27 -969.206379 20.894208 BFGS: 453 16:26:27 -970.519600 21.442454 BFGS: 454 16:26:27 -971.827230 21.992496 BFGS: 455 16:26:27 -973.128199 22.542985 BFGS: 456 16:26:27 -974.421345 23.091286 BFGS: 457 16:26:27 -975.705630 23.640967 BFGS: 458 16:26:27 -976.979678 24.187965 BFGS: 459 16:26:28 -978.242692 24.731517 BFGS: 460 16:26:28 -979.494212 25.269839 BFGS: 461 16:26:28 -980.734305 25.804212 BFGS: 462 16:26:28 -981.969727 26.326215 BFGS: 463 16:26:28 -983.190250 26.822113 BFGS: 464 16:26:28 -984.399722 27.298010 BFGS: 465 16:26:28 -985.593822 27.747049 BFGS: 466 16:26:28 -986.773770 28.174929 BFGS: 467 16:26:28 -987.937859 28.569705 BFGS: 468 16:26:28 -989.084414 28.931133 BFGS: 469 16:26:28 -990.211885 29.256160 BFGS: 470 16:26:28 -991.320175 29.544620 BFGS: 471 16:26:28 -992.408086 29.793878 BFGS: 472 16:26:28 -993.475478 30.003691 BFGS: 473 16:26:29 -994.521632 30.172567 BFGS: 474 16:26:29 -995.546726 30.300817 BFGS: 475 16:26:29 -996.550373 30.389680 BFGS: 476 16:26:29 -997.533575 30.438049 BFGS: 477 16:26:29 -998.495173 30.445646 BFGS: 478 16:26:29 -999.437029 30.416760 BFGS: 479 16:26:29 -1000.358596 30.350296 BFGS: 480 16:26:29 -1001.261618 30.250601 BFGS: 481 16:26:29 -1002.146021 30.117607 BFGS: 482 16:26:29 -1003.013480 29.955407 BFGS: 483 16:26:29 -1003.864649 29.776940 BFGS: 484 16:26:29 -1004.701382 29.569907 BFGS: 485 16:26:29 -1005.523296 29.334458 BFGS: 486 16:26:29 -1006.330761 29.075475 BFGS: 487 16:26:30 -1007.125378 28.797509 BFGS: 488 16:26:30 -1007.907479 28.501404 BFGS: 489 16:26:30 -1008.677963 28.187474 BFGS: 490 16:26:30 -1009.438120 27.863607 BFGS: 491 16:26:30 -1010.187842 27.532944 BFGS: 492 16:26:30 -1010.929254 27.194577 BFGS: 493 16:26:30 -1011.659237 26.838060 BFGS: 494 16:26:30 -1012.381462 26.478333 BFGS: 495 16:26:30 -1013.093531 26.108313 BFGS: 496 16:26:30 -1013.798229 25.736262 BFGS: 497 16:26:30 -1014.492921 25.357312 BFGS: 498 16:26:30 -1015.180275 24.979896 BFGS: 499 16:26:30 -1015.858168 24.597622 BFGS: 500 16:26:31 -1016.528074 24.217293 BFGS: 501 16:26:31 -1017.188665 23.835101 BFGS: 502 16:26:31 -1017.840713 23.455678 BFGS: 503 16:26:31 -1018.483630 23.080017 BFGS: 504 16:26:31 -1019.117337 22.704841 BFGS: 505 16:26:31 -1019.741685 22.333719 BFGS: 506 16:26:31 -1020.355860 21.963904 BFGS: 507 16:26:31 -1020.960367 21.601627 BFGS: 508 16:26:31 -1021.554193 21.243285 BFGS: 509 16:26:31 -1022.137503 20.892101 BFGS: 510 16:26:31 -1022.709660 20.546772 BFGS: 511 16:26:31 -1023.270594 20.209164 BFGS: 512 16:26:31 -1023.819869 19.878933 BFGS: 513 16:26:31 -1024.357333 19.712660 BFGS: 514 16:26:32 -1024.882059 19.590778 BFGS: 515 16:26:32 -1025.395505 19.470571 BFGS: 516 16:26:32 -1025.895712 19.346227 BFGS: 517 16:26:32 -1026.383394 19.222325 BFGS: 518 16:26:32 -1026.857789 19.096310 BFGS: 519 16:26:32 -1027.319030 18.969875 BFGS: 520 16:26:32 -1027.766896 18.844493 BFGS: 521 16:26:32 -1028.201517 18.717372 BFGS: 522 16:26:32 -1028.622218 18.587872 BFGS: 523 16:26:32 -1029.029321 18.458126 BFGS: 524 16:26:32 -1029.422676 18.327112 BFGS: 525 16:26:32 -1029.802760 18.195701 BFGS: 526 16:26:32 -1030.168687 18.063783 BFGS: 527 16:26:32 -1030.521794 17.933580 BFGS: 528 16:26:33 -1030.861458 17.794241 BFGS: 529 16:26:33 -1031.188982 17.660793 BFGS: 530 16:26:33 -1031.504210 17.525428 BFGS: 531 16:26:33 -1031.807656 17.393218 BFGS: 532 16:26:33 -1032.100796 17.262146 BFGS: 533 16:26:33 -1032.384460 17.132476 BFGS: 534 16:26:33 -1032.659124 17.002738 BFGS: 535 16:26:33 -1032.926327 16.869323 BFGS: 536 16:26:33 -1033.189136 16.743050 BFGS: 537 16:26:33 -1033.448568 16.622034 BFGS: 538 16:26:33 -1033.707515 16.494734 BFGS: 539 16:26:33 -1033.970450 16.373696 BFGS: 540 16:26:33 -1034.241813 16.253632 BFGS: 541 16:26:34 -1034.528743 16.137167 BFGS: 542 16:26:34 -1034.836037 16.025804 BFGS: 543 16:26:34 -1035.174758 15.936025 BFGS: 544 16:26:34 -1035.554282 16.150396 BFGS: 545 16:26:34 -1035.989999 16.393324 BFGS: 546 16:26:34 -1036.497792 16.669678 BFGS: 547 16:26:34 -1037.096536 16.977290 BFGS: 548 16:26:34 -1037.807408 17.336003 BFGS: 549 16:26:34 -1038.616646 17.727844 BFGS: 550 16:26:34 -1039.459536 18.202582 BFGS: 551 16:26:34 -1040.340868 18.691657 BFGS: 552 16:26:34 -1041.261114 19.187626 BFGS: 553 16:26:34 -1042.224173 19.682874 BFGS: 554 16:26:35 -1043.227146 20.174103 BFGS: 555 16:26:35 -1044.269209 20.655853 BFGS: 556 16:26:35 -1045.351315 21.124585 BFGS: 557 16:26:35 -1046.467754 21.574530 BFGS: 558 16:26:35 -1047.630105 21.996165 BFGS: 559 16:26:35 -1048.828095 22.388912 BFGS: 560 16:26:35 -1050.072215 22.741478 BFGS: 561 16:26:35 -1051.360176 23.047056 BFGS: 562 16:26:35 -1052.701078 23.293676 BFGS: 563 16:26:35 -1054.093809 23.470722 BFGS: 564 16:26:35 -1055.559099 23.563682 BFGS: 565 16:26:35 -1057.079488 23.549157 BFGS: 566 16:26:35 -1058.706388 23.399267 BFGS: 567 16:26:35 -1060.422460 23.089481 BFGS: 568 16:26:35 -1062.304464 22.558079 BFGS: 569 16:26:35 -1064.314791 21.758181 BFGS: 570 16:26:35 -1066.636565 20.529710 BFGS: 571 16:26:35 -1069.153145 18.731777 BFGS: 572 16:26:35 -1072.819588 17.149249 BFGS: 573 16:26:35 -1074.677969 16.290621 BFGS: 574 16:26:35 -1076.258941 15.048869 BFGS: 575 16:26:35 -1077.245276 14.539807 BFGS: 576 16:26:36 -1078.186083 13.905831 BFGS: 577 16:26:36 -1079.009638 13.403874 BFGS: 578 16:26:36 -1079.779523 12.954376 BFGS: 579 16:26:36 -1080.493655 12.540779 BFGS: 580 16:26:36 -1081.159884 12.156542 BFGS: 581 16:26:36 -1081.778176 11.795975 BFGS: 582 16:26:36 -1082.349416 11.454722 BFGS: 583 16:26:36 -1082.871838 11.126547 BFGS: 584 16:26:36 -1083.343717 10.810322 BFGS: 585 16:26:36 -1083.762648 10.502907 BFGS: 586 16:26:36 -1084.126051 10.201311 BFGS: 587 16:26:36 -1084.431609 10.632120 BFGS: 588 16:26:36 -1084.676290 11.225813 BFGS: 589 16:26:36 -1084.859530 11.808849 BFGS: 590 16:26:36 -1084.980960 12.266253 BFGS: 591 16:26:36 -1085.034412 12.231576 BFGS: 592 16:26:36 -1085.115969 11.680918 BFGS: 593 16:26:37 -1085.153210 11.118166 BFGS: 594 16:26:37 -1085.173330 10.536789 BFGS: 595 16:26:37 -1085.180226 10.341015 BFGS: 596 16:26:37 -1085.183479 10.145563 BFGS: 597 16:26:37 -1085.184605 10.120563 BFGS: 598 16:26:37 -1085.186589 10.010829 BFGS: 599 16:26:37 -1085.187456 9.984777 BFGS: 600 16:26:37 -1085.188128 9.939283 BFGS: 601 16:26:38 -1085.188355 9.937411 BFGS: 602 16:26:38 -1085.188704 9.930349 BFGS: 603 16:26:38 -1085.189415 9.925685 BFGS: 604 16:26:38 -1085.191201 9.916380 BFGS: 605 16:26:38 -1085.195530 9.905372 BFGS: 606 16:26:38 -1085.206370 9.890511 BFGS: 607 16:26:38 -1085.233232 9.871148 BFGS: 608 16:26:38 -1085.299292 9.832237 BFGS: 609 16:26:38 -1085.457205 9.710766 BFGS: 610 16:26:39 -1085.814150 9.301673 BFGS: 611 16:26:39 -1086.531521 8.302023 BFGS: 612 16:26:39 -1087.388216 7.050047 BFGS: 613 16:26:39 -1088.033442 5.989830 BFGS: 614 16:26:39 -1088.561826 5.051042 BFGS: 615 16:26:39 -1088.985788 4.173993 BFGS: 616 16:26:39 -1089.313696 3.345424 BFGS: 617 16:26:39 -1089.545425 2.540517 BFGS: 618 16:26:39 -1089.685628 1.763767 BFGS: 619 16:26:40 -1089.735386 1.517374 BFGS: 620 16:26:40 -1089.738900 1.467919 BFGS: 621 16:26:40 -1089.743730 1.361067 BFGS: 622 16:26:40 -1089.744557 1.341677 BFGS: 623 16:26:40 -1089.745787 1.350984 BFGS: 624 16:26:40 -1089.746298 1.363680 BFGS: 625 16:26:40 -1089.748528 1.433976 BFGS: 626 16:26:40 -1089.752191 1.517020 BFGS: 627 16:26:41 -1089.762511 1.672387 BFGS: 628 16:26:41 -1089.786730 1.884182 BFGS: 629 16:26:41 -1089.834294 2.078925 BFGS: 630 16:26:41 -1089.896516 2.152721 BFGS: 631 16:26:41 -1089.972696 2.124030 BFGS: 632 16:26:41 -1090.060161 1.990684 BFGS: 633 16:26:41 -1090.152188 1.766806 BFGS: 634 16:26:41 -1090.242798 1.446392 BFGS: 635 16:26:41 -1090.317240 1.058604 BFGS: 636 16:26:42 -1090.366642 0.614773 BFGS: 637 16:26:42 -1090.385423 0.110406 BFGS: 638 16:26:42 -1090.386243 0.049442 BFGS: 639 16:26:42 -1090.386635 0.006392 BFGS: 640 16:26:42 -1090.386638 0.004157 BFGS: 641 16:26:42 -1090.386639 0.000866 BFGS: 642 16:26:42 -1090.386639 0.000114 BFGS: 643 16:26:42 -1090.386639 0.000034 BFGS: 644 16:26:42 -1090.386639 0.000022 BFGS: 645 16:26:43 -1090.386639 0.000002 BFGS: 646 16:26:43 -1090.386639 0.000001 BFGS: 647 16:26:43 -1090.386639 0.000000 BFGS: 648 16:26:43 -1090.386639 0.000000 BFGS: 649 16:26:43 -1090.386639 0.000000 BFGS: 650 16:26:43 -1090.386639 0.000000 BFGS: 651 16:26:43 -1090.386639 0.000000 Minimization converged after 651 steps. Maximum force component: 4.789047357110907e-09 eV/Angstrom Maximum stress component: 1.3998863111361904e-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', '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([[8.252356258763765, 1.6736401908913937e-34, -4.62616448312276e-35], [-8.94729982219968e-35, 8.252356258763779, 1.1747837755059382e-17], [-7.305370567094215e-34, 9.452072192249315e-18, 6.002056089473373]]) forces = [[-2.87709784e-09 -2.87709784e-09 2.39284568e-09] [ 2.87709784e-09 2.87709784e-09 2.39284568e-09] [ 2.87709784e-09 -2.87709784e-09 2.39284568e-09] [-2.87709784e-09 2.87709784e-09 2.39284568e-09] [ 2.87709784e-09 -2.87709784e-09 -2.39284568e-09] [-2.87709784e-09 2.87709784e-09 -2.39284568e-09] [-2.87709784e-09 -2.87709784e-09 -2.39284568e-09] [ 2.87709784e-09 2.87709784e-09 -2.39284568e-09] [-7.65809861e-10 -7.65809861e-10 2.31056005e-09] [ 7.65809861e-10 7.65809861e-10 2.31056005e-09] [ 7.65809861e-10 -7.65809861e-10 2.31056005e-09] [-7.65809861e-10 7.65809861e-10 2.31056005e-09] [ 7.65809861e-10 -7.65809861e-10 -2.31056005e-09] [-7.65809861e-10 7.65809861e-10 -2.31056005e-09] [-7.65809861e-10 -7.65809861e-10 -2.31056005e-09] [ 7.65809861e-10 7.65809861e-10 -2.31056005e-09] [ 3.27086400e-09 -1.91676831e-09 4.78904736e-09] [-3.27086400e-09 1.91676831e-09 4.78904736e-09] [ 1.91676831e-09 3.27086400e-09 4.78904736e-09] [-1.91676831e-09 -3.27086400e-09 4.78904736e-09] [-3.27086400e-09 -1.91676831e-09 -4.78904736e-09] [ 3.27086400e-09 1.91676831e-09 -4.78904736e-09] [-1.91676831e-09 3.27086400e-09 -4.78904736e-09] [ 1.91676831e-09 -3.27086400e-09 -4.78904736e-09] [-3.27086400e-09 1.91676831e-09 -4.78904736e-09] [ 3.27086400e-09 -1.91676831e-09 -4.78904736e-09] [-1.91676831e-09 -3.27086400e-09 -4.78904736e-09] [ 1.91676831e-09 3.27086400e-09 -4.78904736e-09] [ 3.27086400e-09 1.91676831e-09 4.78904736e-09] [-3.27086400e-09 -1.91676831e-09 4.78904736e-09] [ 1.91676831e-09 -3.27086400e-09 4.78904736e-09] [-1.91676831e-09 3.27086400e-09 4.78904736e-09] [-2.43623730e-09 -2.20318514e-09 -7.72340371e-10] [ 2.43623730e-09 2.20318514e-09 -7.72340371e-10] [ 2.20318514e-09 -2.43623730e-09 -7.72340371e-10] [-2.20318514e-09 2.43623730e-09 -7.72340371e-10] [ 2.43623730e-09 -2.20318514e-09 7.72340371e-10] [-2.43623730e-09 2.20318514e-09 7.72340371e-10] [-2.20318514e-09 -2.43623730e-09 7.72340371e-10] [ 2.20318514e-09 2.43623730e-09 7.72340371e-10] [ 2.43623730e-09 2.20318514e-09 7.72340371e-10] [-2.43623730e-09 -2.20318514e-09 7.72340371e-10] [-2.20318514e-09 2.43623730e-09 7.72340371e-10] [ 2.20318514e-09 -2.43623730e-09 7.72340371e-10] [-2.43623730e-09 2.20318514e-09 -7.72340371e-10] [ 2.43623730e-09 -2.20318514e-09 -7.72340371e-10] [ 2.20318514e-09 2.43623730e-09 -7.72340371e-10] [-2.20318514e-09 -2.43623730e-09 -7.72340371e-10]] stress = [-5.78399445e-11 -5.78399445e-11 -1.39988631e-10 -1.75683687e-26 3.18531518e-32 4.17983418e-48] energy per atom = -22.71638830734999 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0