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 15:16:58 75.525977 238.857850 BFGS: 1 15:16:58 -93.460788 168.538651 BFGS: 2 15:16:58 -120.255720 158.830445 BFGS: 3 15:16:58 -144.076642 150.930985 BFGS: 4 15:16:58 -168.042078 142.669919 BFGS: 5 15:16:58 -191.801784 133.918404 BFGS: 6 15:16:58 -212.482039 126.251094 BFGS: 7 15:16:58 -229.354437 120.097580 BFGS: 8 15:16:58 -245.086672 114.312698 BFGS: 9 15:16:58 -258.431987 109.584719 BFGS: 10 15:16:58 -270.065007 105.616435 BFGS: 11 15:16:58 -281.116420 101.858776 BFGS: 12 15:16:58 -292.195348 98.044436 BFGS: 13 15:16:58 -303.252328 94.202213 BFGS: 14 15:16:58 -314.154113 90.408034 BFGS: 15 15:16:58 -324.786202 86.721331 BFGS: 16 15:16:58 -335.069661 83.189220 BFGS: 17 15:16:58 -344.995946 79.788067 BFGS: 18 15:16:58 -354.728932 76.431231 BFGS: 19 15:16:58 -364.407335 73.040510 BFGS: 20 15:16:58 -373.962900 69.651459 BFGS: 21 15:16:59 -383.287217 66.327588 BFGS: 22 15:16:59 -392.277929 63.131424 BFGS: 23 15:16:59 -400.873731 60.105498 BFGS: 24 15:16:59 -409.049588 57.269419 BFGS: 25 15:16:59 -416.808924 54.625326 BFGS: 26 15:16:59 -424.172215 52.163085 BFGS: 27 15:16:59 -431.182657 49.855570 BFGS: 28 15:16:59 -437.894982 47.669440 BFGS: 29 15:16:59 -444.383017 45.560161 BFGS: 30 15:16:59 -450.725044 43.483046 BFGS: 31 15:16:59 -456.972997 41.411015 BFGS: 32 15:16:59 -463.138792 39.343980 BFGS: 33 15:16:59 -469.196669 37.303870 BFGS: 34 15:16:59 -475.106351 35.321623 BFGS: 35 15:16:59 -480.829412 33.426885 BFGS: 36 15:16:59 -486.340451 31.638096 BFGS: 37 15:16:59 -491.618844 30.616812 BFGS: 38 15:16:59 -496.660129 30.119641 BFGS: 39 15:16:59 -501.466270 29.620829 BFGS: 40 15:16:59 -506.045584 29.122095 BFGS: 41 15:16:59 -510.416582 28.627722 BFGS: 42 15:17:00 -514.586771 28.138195 BFGS: 43 15:17:00 -518.571917 27.654322 BFGS: 44 15:17:00 -522.388184 27.180946 BFGS: 45 15:17:00 -526.048799 26.709187 BFGS: 46 15:17:00 -529.572319 26.237364 BFGS: 47 15:17:00 -532.979122 25.772573 BFGS: 48 15:17:00 -536.280470 25.317222 BFGS: 49 15:17:00 -539.482906 24.867841 BFGS: 50 15:17:00 -542.589155 24.419288 BFGS: 51 15:17:00 -545.610385 23.971321 BFGS: 52 15:17:00 -548.554817 23.522780 BFGS: 53 15:17:00 -551.429764 23.069989 BFGS: 54 15:17:00 -554.244207 22.617683 BFGS: 55 15:17:00 -556.997213 22.165856 BFGS: 56 15:17:00 -559.691510 21.703797 BFGS: 57 15:17:00 -562.329671 21.236388 BFGS: 58 15:17:00 -564.912157 20.763034 BFGS: 59 15:17:00 -567.439123 20.283546 BFGS: 60 15:17:00 -569.908853 19.798092 BFGS: 61 15:17:00 -572.320795 19.306937 BFGS: 62 15:17:00 -574.673034 18.810690 BFGS: 63 15:17:00 -576.963344 18.310187 BFGS: 64 15:17:00 -579.189423 17.806474 BFGS: 65 15:17:00 -581.349098 17.300763 BFGS: 66 15:17:00 -583.440508 16.794375 BFGS: 67 15:17:00 -585.462270 16.288680 BFGS: 68 15:17:00 -587.413600 15.785036 BFGS: 69 15:17:00 -589.294387 15.284727 BFGS: 70 15:17:00 -591.105210 14.788917 BFGS: 71 15:17:00 -592.847303 14.298614 BFGS: 72 15:17:00 -594.522487 13.814645 BFGS: 73 15:17:00 -596.133055 13.337652 BFGS: 74 15:17:01 -597.681662 12.868095 BFGS: 75 15:17:01 -599.171192 12.406269 BFGS: 76 15:17:01 -600.604649 11.952322 BFGS: 77 15:17:01 -601.985121 11.504742 BFGS: 78 15:17:01 -603.316804 11.066709 BFGS: 79 15:17:01 -604.600888 10.641179 BFGS: 80 15:17:01 -605.839765 10.218230 BFGS: 81 15:17:01 -607.036606 9.802559 BFGS: 82 15:17:01 -608.193386 9.393907 BFGS: 83 15:17:01 -609.312408 8.988828 BFGS: 84 15:17:01 -610.396784 8.593562 BFGS: 85 15:17:01 -611.446540 8.204538 BFGS: 86 15:17:01 -612.463137 7.821601 BFGS: 87 15:17:01 -613.448008 7.444468 BFGS: 88 15:17:01 -614.402840 7.077647 BFGS: 89 15:17:01 -615.328388 6.711713 BFGS: 90 15:17:01 -616.225455 6.598069 BFGS: 91 15:17:01 -617.095082 6.577780 BFGS: 92 15:17:01 -617.938098 6.562468 BFGS: 93 15:17:01 -618.755327 6.688613 BFGS: 94 15:17:01 -619.547642 6.974853 BFGS: 95 15:17:01 -620.316025 7.249993 BFGS: 96 15:17:01 -621.060912 7.516144 BFGS: 97 15:17:01 -621.783262 7.772603 BFGS: 98 15:17:01 -622.484822 8.021187 BFGS: 99 15:17:01 -623.164995 8.259618 BFGS: 100 15:17:01 -623.824711 8.490295 BFGS: 101 15:17:01 -624.464768 8.712710 BFGS: 102 15:17:01 -625.086056 8.927446 BFGS: 103 15:17:01 -625.689491 9.134787 BFGS: 104 15:17:02 -626.276040 9.335100 BFGS: 105 15:17:02 -626.846742 9.528841 BFGS: 106 15:17:02 -627.402528 9.716048 BFGS: 107 15:17:02 -627.944620 9.896774 BFGS: 108 15:17:02 -628.474196 10.071803 BFGS: 109 15:17:02 -628.993014 10.241201 BFGS: 110 15:17:02 -629.501867 10.409676 BFGS: 111 15:17:02 -630.001980 10.569769 BFGS: 112 15:17:02 -630.494512 10.723796 BFGS: 113 15:17:02 -630.980970 10.872409 BFGS: 114 15:17:02 -631.461711 11.014732 BFGS: 115 15:17:02 -631.939155 11.153390 BFGS: 116 15:17:02 -632.414073 11.286488 BFGS: 117 15:17:02 -632.888171 11.415615 BFGS: 118 15:17:02 -633.362604 11.540198 BFGS: 119 15:17:02 -633.838483 11.660276 BFGS: 120 15:17:02 -634.316796 11.775720 BFGS: 121 15:17:02 -634.798382 11.886409 BFGS: 122 15:17:02 -635.283922 11.994795 BFGS: 123 15:17:02 -635.773687 12.095717 BFGS: 124 15:17:02 -636.267720 12.191027 BFGS: 125 15:17:02 -636.765349 12.280361 BFGS: 126 15:17:02 -637.269499 12.365534 BFGS: 127 15:17:02 -637.783548 12.447264 BFGS: 128 15:17:02 -638.311515 12.526267 BFGS: 129 15:17:02 -638.857708 12.602786 BFGS: 130 15:17:02 -639.426446 12.677292 BFGS: 131 15:17:03 -640.021957 12.749939 BFGS: 132 15:17:03 -640.648015 13.071126 BFGS: 133 15:17:03 -641.307518 13.392747 BFGS: 134 15:17:03 -642.001830 13.696684 BFGS: 135 15:17:03 -642.730118 13.968217 BFGS: 136 15:17:03 -643.488084 14.187686 BFGS: 137 15:17:03 -644.267272 14.330273 BFGS: 138 15:17:03 -645.049899 14.368145 BFGS: 139 15:17:03 -645.833330 14.271282 BFGS: 140 15:17:03 -646.613926 14.001934 BFGS: 141 15:17:03 -647.386604 13.511715 BFGS: 142 15:17:03 -648.144882 13.408887 BFGS: 143 15:17:03 -648.877817 13.506087 BFGS: 144 15:17:03 -649.571877 13.644804 BFGS: 145 15:17:03 -650.210031 13.849107 BFGS: 146 15:17:03 -650.781386 14.171472 BFGS: 147 15:17:03 -651.316939 14.710630 BFGS: 148 15:17:03 -651.815179 15.354356 BFGS: 149 15:17:03 -652.188893 15.572479 BFGS: 150 15:17:03 -652.625194 15.388221 BFGS: 151 15:17:03 -653.190602 15.088806 BFGS: 152 15:17:03 -653.723431 14.841403 BFGS: 153 15:17:03 -654.247219 14.633784 BFGS: 154 15:17:03 -654.763688 14.452788 BFGS: 155 15:17:03 -655.271576 14.295791 BFGS: 156 15:17:03 -655.768948 14.157435 BFGS: 157 15:17:03 -656.256339 14.037827 BFGS: 158 15:17:03 -656.733542 13.929881 BFGS: 159 15:17:03 -657.201948 13.837054 BFGS: 160 15:17:04 -657.661934 13.752379 BFGS: 161 15:17:04 -658.114854 13.678122 BFGS: 162 15:17:04 -658.561559 13.610592 BFGS: 163 15:17:04 -659.003111 13.550031 BFGS: 164 15:17:04 -659.440296 13.494555 BFGS: 165 15:17:04 -659.873874 13.443806 BFGS: 166 15:17:04 -660.304598 13.396743 BFGS: 167 15:17:04 -660.732471 13.353929 BFGS: 168 15:17:04 -661.158492 13.313440 BFGS: 169 15:17:04 -661.582081 13.274621 BFGS: 170 15:17:04 -662.004303 13.237731 BFGS: 171 15:17:04 -662.424996 13.200140 BFGS: 172 15:17:04 -662.843912 13.167201 BFGS: 173 15:17:04 -663.261716 13.134025 BFGS: 174 15:17:04 -663.678503 13.104915 BFGS: 175 15:17:04 -664.094126 13.073063 BFGS: 176 15:17:04 -664.508265 13.041814 BFGS: 177 15:17:04 -664.920866 13.011175 BFGS: 178 15:17:04 -665.331832 12.980954 BFGS: 179 15:17:04 -665.741046 12.951140 BFGS: 180 15:17:04 -666.148373 12.921666 BFGS: 181 15:17:04 -666.553798 12.894436 BFGS: 182 15:17:04 -666.957117 12.864942 BFGS: 183 15:17:04 -667.358159 12.835756 BFGS: 184 15:17:04 -667.756766 12.807107 BFGS: 185 15:17:04 -668.152768 12.778862 BFGS: 186 15:17:04 -668.546020 12.751104 BFGS: 187 15:17:04 -668.936382 12.723833 BFGS: 188 15:17:04 -669.323734 12.697104 BFGS: 189 15:17:04 -669.707968 12.670958 BFGS: 190 15:17:05 -670.088992 12.645450 BFGS: 191 15:17:05 -670.466732 12.620637 BFGS: 192 15:17:05 -670.841131 12.596579 BFGS: 193 15:17:05 -671.212152 12.573337 BFGS: 194 15:17:05 -671.580031 12.551403 BFGS: 195 15:17:05 -671.944235 12.530284 BFGS: 196 15:17:05 -672.305249 12.510290 BFGS: 197 15:17:05 -672.662870 12.490904 BFGS: 198 15:17:05 -673.017241 12.472865 BFGS: 199 15:17:05 -673.368449 12.455929 BFGS: 200 15:17:05 -673.716616 12.440302 BFGS: 201 15:17:05 -674.061942 12.427718 BFGS: 202 15:17:05 -674.404336 12.414431 BFGS: 203 15:17:05 -674.744095 12.402448 BFGS: 204 15:17:05 -675.081457 12.392316 BFGS: 205 15:17:05 -675.416590 12.383708 BFGS: 206 15:17:05 -675.749703 12.376834 BFGS: 207 15:17:05 -676.081002 12.371660 BFGS: 208 15:17:05 -676.410712 12.368286 BFGS: 209 15:17:05 -676.739061 12.366751 BFGS: 210 15:17:05 -677.066635 12.366035 BFGS: 211 15:17:05 -677.393323 12.370257 BFGS: 212 15:17:05 -677.719093 12.374094 BFGS: 213 15:17:05 -678.044364 12.381268 BFGS: 214 15:17:05 -678.369335 12.389809 BFGS: 215 15:17:05 -678.694309 12.400978 BFGS: 216 15:17:05 -679.019456 12.414173 BFGS: 217 15:17:05 -679.344987 12.429898 BFGS: 218 15:17:05 -679.671051 12.447976 BFGS: 219 15:17:05 -679.997800 12.468644 BFGS: 220 15:17:05 -680.325343 12.491870 BFGS: 221 15:17:06 -680.653977 12.517783 BFGS: 222 15:17:06 -680.983384 12.546584 BFGS: 223 15:17:06 -681.313663 12.577498 BFGS: 224 15:17:06 -681.644794 12.611469 BFGS: 225 15:17:06 -681.978532 12.649580 BFGS: 226 15:17:06 -682.317842 12.691816 BFGS: 227 15:17:06 -682.664904 12.736675 BFGS: 228 15:17:06 -683.022574 12.784399 BFGS: 229 15:17:06 -683.394533 12.834031 BFGS: 230 15:17:06 -683.780625 12.885313 BFGS: 231 15:17:06 -684.184076 12.937112 BFGS: 232 15:17:06 -684.606591 12.988973 BFGS: 233 15:17:06 -685.050234 13.039734 BFGS: 234 15:17:06 -685.518015 13.091480 BFGS: 235 15:17:06 -686.011510 13.141552 BFGS: 236 15:17:06 -686.534300 13.188312 BFGS: 237 15:17:06 -687.086081 13.232082 BFGS: 238 15:17:06 -687.668843 13.272528 BFGS: 239 15:17:06 -688.285384 13.309302 BFGS: 240 15:17:06 -688.940432 13.342115 BFGS: 241 15:17:06 -689.632163 13.370678 BFGS: 242 15:17:06 -690.363226 13.394225 BFGS: 243 15:17:06 -691.135771 13.414941 BFGS: 244 15:17:06 -691.956563 13.430556 BFGS: 245 15:17:06 -692.823797 13.440356 BFGS: 246 15:17:06 -693.745129 13.445563 BFGS: 247 15:17:06 -694.719309 13.444795 BFGS: 248 15:17:06 -695.756363 13.434713 BFGS: 249 15:17:06 -696.858116 13.418730 BFGS: 250 15:17:06 -698.036081 13.394991 BFGS: 251 15:17:06 -699.297062 13.364528 BFGS: 252 15:17:06 -700.655910 13.325689 BFGS: 253 15:17:07 -702.128005 13.275728 BFGS: 254 15:17:07 -703.734849 13.214666 BFGS: 255 15:17:07 -705.499915 13.140422 BFGS: 256 15:17:07 -707.454810 13.049002 BFGS: 257 15:17:07 -709.632515 12.937744 BFGS: 258 15:17:07 -712.076632 12.800894 BFGS: 259 15:17:07 -714.833501 12.633695 BFGS: 260 15:17:07 -717.944609 12.425859 BFGS: 261 15:17:07 -721.495777 12.172594 BFGS: 262 15:17:07 -725.564308 11.861684 BFGS: 263 15:17:07 -730.310949 11.484261 BFGS: 264 15:17:07 -735.935141 11.212234 BFGS: 265 15:17:07 -742.410396 11.473110 BFGS: 266 15:17:07 -748.650346 11.310003 BFGS: 267 15:17:07 -750.838295 11.069242 BFGS: 268 15:17:07 -752.039118 11.006966 BFGS: 269 15:17:07 -753.107542 10.982512 BFGS: 270 15:17:07 -754.141064 10.968444 BFGS: 271 15:17:07 -755.177733 10.954445 BFGS: 272 15:17:07 -756.222888 10.938733 BFGS: 273 15:17:07 -757.285099 10.920065 BFGS: 274 15:17:07 -758.363361 10.899340 BFGS: 275 15:17:07 -759.460448 10.876741 BFGS: 276 15:17:07 -760.575304 10.855566 BFGS: 277 15:17:07 -761.708387 10.831352 BFGS: 278 15:17:07 -762.859557 10.807091 BFGS: 279 15:17:07 -764.029352 10.783049 BFGS: 280 15:17:07 -765.217000 10.759720 BFGS: 281 15:17:07 -766.422777 10.737324 BFGS: 282 15:17:07 -767.646279 10.718587 BFGS: 283 15:17:07 -768.887221 10.698960 BFGS: 284 15:17:08 -770.145887 10.682098 BFGS: 285 15:17:08 -771.421066 10.668459 BFGS: 286 15:17:08 -772.713449 10.654196 BFGS: 287 15:17:08 -774.020722 10.642620 BFGS: 288 15:17:08 -775.344072 10.633479 BFGS: 289 15:17:08 -776.682119 10.631503 BFGS: 290 15:17:08 -778.035094 10.635928 BFGS: 291 15:17:08 -779.398177 10.634778 BFGS: 292 15:17:08 -780.770394 10.636403 BFGS: 293 15:17:08 -782.150033 10.639791 BFGS: 294 15:17:08 -783.556027 10.658512 BFGS: 295 15:17:08 -785.003490 10.683678 BFGS: 296 15:17:08 -786.496740 10.722782 BFGS: 297 15:17:08 -788.054113 10.780741 BFGS: 298 15:17:08 -789.687822 10.851453 BFGS: 299 15:17:08 -791.418272 10.940990 BFGS: 300 15:17:08 -793.267804 11.051169 BFGS: 301 15:17:08 -795.261575 11.178935 BFGS: 302 15:17:08 -797.447151 11.340233 BFGS: 303 15:17:08 -799.860449 11.529899 BFGS: 304 15:17:08 -802.560169 11.755045 BFGS: 305 15:17:08 -805.627831 12.019606 BFGS: 306 15:17:08 -809.160831 12.320866 BFGS: 307 15:17:08 -813.268139 12.670502 BFGS: 308 15:17:08 -818.117107 13.067775 BFGS: 309 15:17:08 -823.857919 13.514224 BFGS: 310 15:17:08 -830.566748 13.995201 BFGS: 311 15:17:08 -837.141823 14.387145 BFGS: 312 15:17:08 -842.409195 14.602544 BFGS: 313 15:17:09 -845.536680 14.528774 BFGS: 314 15:17:09 -847.301814 14.368496 BFGS: 315 15:17:09 -848.556849 14.112013 BFGS: 316 15:17:09 -849.618652 13.913221 BFGS: 317 15:17:09 -850.574644 13.612369 BFGS: 318 15:17:09 -851.491715 13.549796 BFGS: 319 15:17:09 -852.413638 14.085891 BFGS: 320 15:17:09 -853.424939 14.750164 BFGS: 321 15:17:09 -854.652755 15.514457 BFGS: 322 15:17:09 -856.373708 17.076057 BFGS: 323 15:17:09 -858.185680 18.264337 BFGS: 324 15:17:09 -860.421698 17.644536 BFGS: 325 15:17:09 -861.985131 16.253234 BFGS: 326 15:17:09 -863.673811 14.830637 BFGS: 327 15:17:09 -865.558924 13.660686 BFGS: 328 15:17:09 -866.905569 13.789034 BFGS: 329 15:17:09 -867.539723 14.563805 BFGS: 330 15:17:09 -868.648526 15.624785 BFGS: 331 15:17:09 -869.860167 16.087483 BFGS: 332 15:17:09 -870.755851 15.981311 BFGS: 333 15:17:09 -871.536312 15.638222 BFGS: 334 15:17:09 -872.217613 15.201930 BFGS: 335 15:17:09 -872.824709 14.893859 BFGS: 336 15:17:09 -873.374651 15.080939 BFGS: 337 15:17:09 -873.883871 15.240019 BFGS: 338 15:17:09 -874.365625 15.375298 BFGS: 339 15:17:09 -874.830517 15.497547 BFGS: 340 15:17:09 -875.285690 15.597432 BFGS: 341 15:17:09 -875.736222 15.683269 BFGS: 342 15:17:10 -876.185669 15.757347 BFGS: 343 15:17:10 -876.636219 15.820773 BFGS: 344 15:17:10 -877.089108 15.874989 BFGS: 345 15:17:10 -877.545366 15.920761 BFGS: 346 15:17:10 -878.005634 15.957634 BFGS: 347 15:17:10 -878.467065 15.989635 BFGS: 348 15:17:10 -878.931969 16.016464 BFGS: 349 15:17:10 -879.399998 16.038465 BFGS: 350 15:17:10 -879.871012 16.056270 BFGS: 351 15:17:10 -880.344687 16.070080 BFGS: 352 15:17:10 -880.820841 16.080303 BFGS: 353 15:17:10 -881.299179 16.087078 BFGS: 354 15:17:10 -881.779496 16.090682 BFGS: 355 15:17:10 -882.261516 16.091203 BFGS: 356 15:17:10 -882.745221 16.088841 BFGS: 357 15:17:10 -883.229870 16.083813 BFGS: 358 15:17:10 -883.715629 16.076090 BFGS: 359 15:17:10 -884.202131 16.065581 BFGS: 360 15:17:10 -884.689281 16.052670 BFGS: 361 15:17:10 -885.176808 16.042822 BFGS: 362 15:17:10 -885.664171 16.031036 BFGS: 363 15:17:10 -886.151284 16.009927 BFGS: 364 15:17:10 -886.638792 15.998391 BFGS: 365 15:17:10 -887.125792 15.971241 BFGS: 366 15:17:10 -887.613003 15.945622 BFGS: 367 15:17:10 -888.099303 15.915516 BFGS: 368 15:17:10 -888.586987 15.887036 BFGS: 369 15:17:10 -889.073066 15.849393 BFGS: 370 15:17:11 -889.560912 15.816485 BFGS: 371 15:17:11 -890.047761 15.781804 BFGS: 372 15:17:11 -890.536498 15.750197 BFGS: 373 15:17:11 -891.026495 15.735495 BFGS: 374 15:17:11 -891.514924 15.647232 BFGS: 375 15:17:11 -891.983251 15.460211 BFGS: 376 15:17:11 -892.490876 15.400426 BFGS: 377 15:17:11 -893.010517 15.329307 BFGS: 378 15:17:11 -893.541014 15.256951 BFGS: 379 15:17:11 -894.084802 15.179460 BFGS: 380 15:17:11 -894.641415 15.101335 BFGS: 381 15:17:11 -895.212955 15.020057 BFGS: 382 15:17:11 -895.800063 14.938635 BFGS: 383 15:17:11 -896.402962 14.853940 BFGS: 384 15:17:11 -897.022274 14.771948 BFGS: 385 15:17:11 -897.659368 14.683387 BFGS: 386 15:17:11 -898.312670 14.593743 BFGS: 387 15:17:11 -898.983220 14.501897 BFGS: 388 15:17:11 -899.670271 14.409644 BFGS: 389 15:17:11 -900.374107 14.316227 BFGS: 390 15:17:11 -901.094554 14.221769 BFGS: 391 15:17:12 -901.831533 14.126362 BFGS: 392 15:17:12 -902.584859 14.030056 BFGS: 393 15:17:12 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11.534292 BFGS: 418 15:17:13 -927.195391 11.543576 BFGS: 419 15:17:13 -928.334491 11.429065 BFGS: 420 15:17:13 -929.479560 11.331147 BFGS: 421 15:17:13 -930.647563 11.227325 BFGS: 422 15:17:13 -931.820195 11.130553 BFGS: 423 15:17:13 -933.016897 10.992144 BFGS: 424 15:17:13 -934.212798 10.914374 BFGS: 425 15:17:13 -935.243071 11.007777 BFGS: 426 15:17:13 -936.472892 10.879858 BFGS: 427 15:17:13 -937.710262 10.761073 BFGS: 428 15:17:13 -938.961479 10.636009 BFGS: 429 15:17:13 -940.225027 10.512869 BFGS: 430 15:17:13 -941.502542 10.386136 BFGS: 431 15:17:13 -942.794024 10.266463 BFGS: 432 15:17:13 -944.097320 10.523955 BFGS: 433 15:17:13 -945.416968 10.912251 BFGS: 434 15:17:13 -946.749777 11.306989 BFGS: 435 15:17:13 -948.098525 11.713561 BFGS: 436 15:17:13 -949.461060 12.127964 BFGS: 437 15:17:13 -950.837697 12.550725 BFGS: 438 15:17:13 -952.229768 12.983621 BFGS: 439 15:17:13 -953.634680 13.421347 BFGS: 440 15:17:13 -955.056619 13.871911 BFGS: 441 15:17:13 -956.493208 14.331184 BFGS: 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-997.172210 28.155353 BFGS: 467 15:17:14 -998.847754 28.631697 BFGS: 468 15:17:14 -1000.467385 29.029288 BFGS: 469 15:17:14 -1001.987587 29.306113 BFGS: 470 15:17:15 -1003.482093 29.527653 BFGS: 471 15:17:15 -1004.847147 29.611177 BFGS: 472 15:17:15 -1006.277553 29.700306 BFGS: 473 15:17:15 -1007.493834 29.617486 BFGS: 474 15:17:15 -1008.868955 29.579605 BFGS: 475 15:17:15 -1010.042907 29.419582 BFGS: 476 15:17:15 -1011.298491 29.246376 BFGS: 477 15:17:15 -1012.462476 29.007146 BFGS: 478 15:17:15 -1013.648871 28.739212 BFGS: 479 15:17:15 -1014.800177 28.438076 BFGS: 480 15:17:15 -1015.954389 28.116464 BFGS: 481 15:17:15 -1017.096456 27.764322 BFGS: 482 15:17:15 -1018.232335 27.391343 BFGS: 483 15:17:15 -1019.365282 27.004319 BFGS: 484 15:17:15 -1020.498971 26.595568 BFGS: 485 15:17:15 -1021.627044 26.171721 BFGS: 486 15:17:15 -1022.759003 25.732537 BFGS: 487 15:17:15 -1023.887800 25.281107 BFGS: 488 15:17:15 -1025.022291 24.815264 BFGS: 489 15:17:15 -1026.152466 24.341418 BFGS: 490 15:17:15 -1027.293497 23.850648 BFGS: 491 15:17:15 -1028.427980 23.353244 BFGS: 492 15:17:15 -1029.572429 22.837715 BFGS: 493 15:17:15 -1030.712738 22.317614 BFGS: 494 15:17:15 -1031.865559 21.780952 BFGS: 495 15:17:16 -1033.006894 21.242678 BFGS: 496 15:17:16 -1034.167109 20.680464 BFGS: 497 15:17:16 -1035.305585 20.214289 BFGS: 498 15:17:16 -1036.479424 20.257728 BFGS: 499 15:17:16 -1037.604505 20.192649 BFGS: 500 15:17:16 -1038.797002 20.269469 BFGS: 501 15:17:16 -1039.896233 20.144625 BFGS: 502 15:17:16 -1041.102709 20.257501 BFGS: 503 15:17:16 -1042.186741 20.103895 BFGS: 504 15:17:16 -1043.367984 20.175550 BFGS: 505 15:17:16 -1044.458088 20.046941 BFGS: 506 15:17:16 -1045.601424 20.049677 BFGS: 507 15:17:16 -1046.690806 19.935962 BFGS: 508 15:17:16 -1047.800624 19.885792 BFGS: 509 15:17:16 -1048.875823 19.770371 BFGS: 510 15:17:16 -1049.955987 19.685060 BFGS: 511 15:17:16 -1051.004533 19.545531 BFGS: 512 15:17:16 -1052.050836 19.428087 BFGS: 513 15:17:16 -1053.060833 19.257479 BFGS: 514 15:17:16 -1054.063903 19.108241 BFGS: 515 15:17:16 -1055.025736 18.897732 BFGS: 516 15:17:16 -1055.975762 18.714149 BFGS: 517 15:17:16 -1056.879590 18.462740 BFGS: 518 15:17:16 -1057.768885 18.248645 BFGS: 519 15:17:17 -1058.602864 17.945318 BFGS: 520 15:17:17 -1059.425527 17.708382 BFGS: 521 15:17:17 -1060.178694 17.351848 BFGS: 522 15:17:17 -1060.929358 17.107629 BFGS: 523 15:17:17 -1061.594662 16.938257 BFGS: 524 15:17:17 -1062.268876 16.609901 BFGS: 525 15:17:17 -1062.840608 16.458383 BFGS: 526 15:17:17 -1063.432483 16.051127 BFGS: 527 15:17:17 -1063.924883 15.883492 BFGS: 528 15:17:17 -1064.426427 15.472571 BFGS: 529 15:17:17 -1064.857624 15.256130 BFGS: 530 15:17:17 -1065.284867 14.874753 BFGS: 531 15:17:17 -1065.669226 14.625691 BFGS: 532 15:17:17 -1066.046747 14.273389 BFGS: 533 15:17:17 -1066.401138 14.011233 BFGS: 534 15:17:17 -1066.755996 13.678979 BFGS: 535 15:17:17 -1067.100190 13.423970 BFGS: 536 15:17:17 -1067.453445 13.106603 BFGS: 537 15:17:17 -1067.806931 12.859515 BFGS: 538 15:17:17 -1068.177976 12.547240 BFGS: 539 15:17:17 -1068.558065 12.297178 BFGS: 540 15:17:17 -1068.964125 12.052018 BFGS: 541 15:17:17 -1069.386989 11.976590 BFGS: 542 15:17:17 -1069.849640 11.995089 BFGS: 543 15:17:18 -1070.339093 11.926337 BFGS: 544 15:17:18 -1070.891823 11.957652 BFGS: 545 15:17:18 -1071.485262 11.806648 BFGS: 546 15:17:18 -1072.200890 11.772860 BFGS: 547 15:17:18 -1073.002639 11.243913 BFGS: 548 15:17:18 -1073.804948 11.017391 BFGS: 549 15:17:18 -1074.878537 9.202883 BFGS: 550 15:17:18 -1075.509383 8.948106 BFGS: 551 15:17:18 -1076.110123 8.406220 BFGS: 552 15:17:18 -1076.654789 8.122830 BFGS: 553 15:17:18 -1077.191720 7.810613 BFGS: 554 15:17:18 -1077.715478 7.522186 BFGS: 555 15:17:18 -1078.231003 7.227490 BFGS: 556 15:17:18 -1078.740512 7.022479 BFGS: 557 15:17:18 -1079.246509 6.852531 BFGS: 558 15:17:18 -1079.751421 6.714688 BFGS: 559 15:17:18 -1080.253434 6.590091 BFGS: 560 15:17:18 -1080.755811 6.468396 BFGS: 561 15:17:18 -1081.259133 6.318992 BFGS: 562 15:17:18 -1081.761989 6.113567 BFGS: 563 15:17:18 -1082.266759 5.815902 BFGS: 564 15:17:18 -1082.773894 5.381892 BFGS: 565 15:17:18 -1083.285262 4.768344 BFGS: 566 15:17:18 -1083.803534 4.112403 BFGS: 567 15:17:19 -1084.345689 4.064222 BFGS: 568 15:17:19 -1084.941093 4.192691 BFGS: 569 15:17:19 -1085.671737 4.447266 BFGS: 570 15:17:19 -1086.131567 5.138882 BFGS: 571 15:17:19 -1086.620792 5.114343 BFGS: 572 15:17:19 -1086.851289 4.549829 BFGS: 573 15:17:19 -1086.972726 3.904979 BFGS: 574 15:17:19 -1087.099446 3.454491 BFGS: 575 15:17:19 -1087.169994 3.322097 BFGS: 576 15:17:19 -1087.208936 3.931981 BFGS: 577 15:17:19 -1087.227983 4.084259 BFGS: 578 15:17:19 -1087.242079 4.765803 BFGS: 579 15:17:19 -1087.249261 4.805584 BFGS: 580 15:17:19 -1087.255336 4.961803 BFGS: 581 15:17:19 -1087.257417 4.908136 BFGS: 582 15:17:19 -1087.259496 4.794024 BFGS: 583 15:17:19 -1087.259844 4.750016 BFGS: 584 15:17:19 -1087.260113 4.709448 BFGS: 585 15:17:19 -1087.260185 4.705515 BFGS: 586 15:17:19 -1087.260306 4.701143 BFGS: 587 15:17:19 -1087.260414 4.700929 BFGS: 588 15:17:19 -1087.260812 4.700624 BFGS: 589 15:17:19 -1087.261747 4.700289 BFGS: 590 15:17:19 -1087.264288 4.698621 BFGS: 591 15:17:20 -1087.270836 4.693489 BFGS: 592 15:17:20 -1087.288017 4.678040 BFGS: 593 15:17:20 -1087.332428 4.636314 BFGS: 594 15:17:20 -1087.445520 4.529501 BFGS: 595 15:17:20 -1087.672226 4.323505 BFGS: 596 15:17:20 -1087.923643 4.104828 BFGS: 597 15:17:20 -1088.197999 3.864969 BFGS: 598 15:17:20 -1088.485067 3.597732 BFGS: 599 15:17:20 -1088.773761 3.317072 BFGS: 600 15:17:20 -1089.054537 3.021136 BFGS: 601 15:17:20 -1089.320086 2.711701 BFGS: 602 15:17:20 -1089.564977 2.387705 BFGS: 603 15:17:20 -1089.783756 2.053729 BFGS: 604 15:17:20 -1089.973553 1.703904 BFGS: 605 15:17:20 -1090.130312 1.343896 BFGS: 606 15:17:20 -1090.251434 0.973358 BFGS: 607 15:17:20 -1090.335280 0.597695 BFGS: 608 15:17:20 -1090.379434 0.216428 BFGS: 609 15:17:20 -1090.386472 0.051178 BFGS: 610 15:17:20 -1090.386490 0.049679 BFGS: 611 15:17:20 -1090.386498 0.048613 BFGS: 612 15:17:20 -1090.386500 0.048366 BFGS: 613 15:17:20 -1090.386501 0.048189 BFGS: 614 15:17:20 -1090.386501 0.048052 BFGS: 615 15:17:21 -1090.386501 0.047989 BFGS: 616 15:17:21 -1090.386501 0.047862 BFGS: 617 15:17:21 -1090.386501 0.047816 BFGS: 618 15:17:21 -1090.386502 0.047566 BFGS: 619 15:17:21 -1090.386503 0.047157 BFGS: 620 15:17:21 -1090.386505 0.046061 BFGS: 621 15:17:21 -1090.386511 0.043619 BFGS: 622 15:17:21 -1090.386526 0.041879 BFGS: 623 15:17:21 -1090.386556 0.042822 BFGS: 624 15:17:21 -1090.386598 0.034036 BFGS: 625 15:17:21 -1090.386629 0.015765 BFGS: 626 15:17:21 -1090.386638 0.002939 BFGS: 627 15:17:21 -1090.386639 0.000599 BFGS: 628 15:17:21 -1090.386639 0.000054 BFGS: 629 15:17:21 -1090.386639 0.000008 BFGS: 630 15:17:21 -1090.386639 0.000003 BFGS: 631 15:17:21 -1090.386639 0.000001 BFGS: 632 15:17:21 -1090.386639 0.000000 BFGS: 633 15:17:21 -1090.386639 0.000000 BFGS: 634 15:17:21 -1090.386639 0.000000 BFGS: 635 15:17:21 -1090.386639 0.000000 BFGS: 636 15:17:21 -1090.386639 0.000000 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