element(s): ['O', 'V'] AFLOW prototype label: A5B2_mP14_11_5e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5471', '0.47848843', '0.84375455', '89.6861', '0.82836993', '0.43851877', '0.030412266', '0.85515874', '0.52760529', '0.68303584', '0.71537501', '0.036627559', '0.18532434', '0.26022332', '0.90568045', '0.19221824', '0.73384745', '0.73908721'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0.56148123 0.25 0.82836993] [0.14484126 0.25 0.03041227] [0.31696416 0.25 0.52760529] [0.96337244 0.25 0.71537501] [0.73977668 0.25 0.18532434] [0.80778176 0.25 0.90568045] [0.26091279 0.25 0.73384745]] spacegroup = 11 cell = [[6.3679, 0, 0], [0, 3.6112, 0], [-0.041347248594596, 0, 7.5469867374359]] ========================================= Step Time Energy fmax BFGS: 0 15:53:50 338.817690 1043.791669 BFGS: 1 15:53:50 152.885063 440.170828 BFGS: 2 15:53:50 114.812125 556.175411 BFGS: 3 15:53:50 91.600375 504.753442 BFGS: 4 15:53:50 71.264999 488.685331 BFGS: 5 15:53:51 50.793110 464.735249 BFGS: 6 15:53:51 30.154767 426.084166 BFGS: 7 15:53:51 10.821238 385.576018 BFGS: 8 15:53:51 -10.282172 340.210168 BFGS: 9 15:53:51 -29.364690 299.124969 BFGS: 10 15:53:51 -45.916795 265.074402 BFGS: 11 15:53:51 -57.007007 244.209092 BFGS: 12 15:53:51 -65.178182 230.028015 BFGS: 13 15:53:51 -72.028653 218.562468 BFGS: 14 15:53:51 -78.327817 207.931880 BFGS: 15 15:53:51 -84.415548 197.198594 BFGS: 16 15:53:51 -90.512617 185.927369 BFGS: 17 15:53:51 -96.682557 173.888208 BFGS: 18 15:53:51 -102.998883 161.170691 BFGS: 19 15:53:51 -109.483995 147.628252 BFGS: 20 15:53:51 -115.984071 133.881806 BFGS: 21 15:53:51 -122.000949 120.952149 BFGS: 22 15:53:51 -127.753421 108.645205 BFGS: 23 15:53:51 -133.168887 97.186933 BFGS: 24 15:53:51 -137.830119 87.585454 BFGS: 25 15:53:51 -141.957868 79.381641 BFGS: 26 15:53:51 -145.596283 72.798904 BFGS: 27 15:53:51 -148.907941 67.379533 BFGS: 28 15:53:51 -151.913542 62.691154 BFGS: 29 15:53:51 -154.716617 58.639685 BFGS: 30 15:53:51 -157.337557 55.106146 BFGS: 31 15:53:51 -159.845536 52.006588 BFGS: 32 15:53:51 -162.270171 49.221192 BFGS: 33 15:53:51 -164.678850 46.625439 BFGS: 34 15:53:51 -167.071927 44.199784 BFGS: 35 15:53:51 -169.448088 41.922882 BFGS: 36 15:53:52 -171.810329 39.788461 BFGS: 37 15:53:52 -174.155869 37.770873 BFGS: 38 15:53:52 -176.486604 35.874425 BFGS: 39 15:53:52 -178.807788 34.368382 BFGS: 40 15:53:52 -181.122526 32.987860 BFGS: 41 15:53:53 -183.434702 31.711602 BFGS: 42 15:53:53 -185.750144 30.526697 BFGS: 43 15:53:53 -188.076400 29.419544 BFGS: 44 15:53:53 -190.416454 28.381255 BFGS: 45 15:53:53 -192.775169 27.401434 BFGS: 46 15:53:53 -195.153681 26.472621 BFGS: 47 15:53:53 -197.555721 25.587053 BFGS: 48 15:53:53 -199.982790 24.738014 BFGS: 49 15:53:53 -202.435878 23.929146 BFGS: 50 15:53:54 -204.919638 23.136745 BFGS: 51 15:53:54 -207.429612 22.368951 BFGS: 52 15:53:54 -209.972757 22.147987 BFGS: 53 15:53:54 -212.542697 22.530202 BFGS: 54 15:53:54 -215.147658 22.892741 BFGS: 55 15:53:54 -217.787221 23.243972 BFGS: 56 15:53:54 -220.469980 23.572842 BFGS: 57 15:53:54 -223.190619 23.876343 BFGS: 58 15:53:55 -225.956667 24.151954 BFGS: 59 15:53:55 -228.766592 24.406784 BFGS: 60 15:53:55 -231.630460 24.620816 BFGS: 61 15:53:55 -234.549240 24.810276 BFGS: 62 15:53:55 -237.536841 24.966111 BFGS: 63 15:53:55 -240.592752 25.068816 BFGS: 64 15:53:56 -243.734669 25.144114 BFGS: 65 15:53:56 -246.963338 25.160939 BFGS: 66 15:53:56 -250.217422 25.131992 BFGS: 67 15:53:56 -253.226868 25.044659 BFGS: 68 15:53:56 -256.481539 24.886383 BFGS: 69 15:53:57 -259.339674 24.623867 BFGS: 70 15:53:57 -261.943406 24.286152 BFGS: 71 15:53:57 -264.521984 23.908261 BFGS: 72 15:53:57 -267.115999 23.459212 BFGS: 73 15:53:57 -269.741482 22.969348 BFGS: 74 15:53:57 -272.401681 22.409894 BFGS: 75 15:53:57 -275.091844 21.798817 BFGS: 76 15:53:57 -277.822074 21.119681 BFGS: 77 15:53:57 -280.569992 20.379031 BFGS: 78 15:53:57 -283.390672 19.533816 BFGS: 79 15:53:58 -286.221710 18.645506 BFGS: 80 15:53:58 -288.996807 17.777170 BFGS: 81 15:53:58 -291.550615 17.828640 BFGS: 82 15:53:58 -294.030003 17.886380 BFGS: 83 15:53:58 -296.352690 17.927887 BFGS: 84 15:53:59 -298.583805 17.928103 BFGS: 85 15:53:59 -300.717661 17.923795 BFGS: 86 15:53:59 -302.772043 17.854229 BFGS: 87 15:53:59 -304.761297 17.766650 BFGS: 88 15:53:59 -306.679255 17.592659 BFGS: 89 15:54:00 -308.524505 17.377431 BFGS: 90 15:54:00 -310.271927 17.068451 BFGS: 91 15:54:00 -311.911231 16.750070 BFGS: 92 15:54:00 -313.435305 16.384264 BFGS: 93 15:54:00 -314.868435 16.090784 BFGS: 94 15:54:01 -316.221571 15.785619 BFGS: 95 15:54:01 -317.527002 15.575968 BFGS: 96 15:54:01 -318.799288 15.350810 BFGS: 97 15:54:01 -320.070641 15.179246 BFGS: 98 15:54:01 -321.317003 14.912659 BFGS: 99 15:54:02 -322.611771 14.744616 BFGS: 100 15:54:02 -324.115672 14.795477 BFGS: 101 15:54:02 -325.889081 15.082820 BFGS: 102 15:54:02 -327.826975 15.547650 BFGS: 103 15:54:02 -329.695159 16.039623 BFGS: 104 15:54:03 -331.353420 16.508634 BFGS: 105 15:54:03 -332.932919 16.923638 BFGS: 106 15:54:03 -334.432851 18.121754 BFGS: 107 15:54:03 -335.858126 19.736763 BFGS: 108 15:54:03 -337.243095 21.328940 BFGS: 109 15:54:04 -338.422412 23.136382 BFGS: 110 15:54:04 -339.495382 24.108079 BFGS: 111 15:54:04 -340.430602 25.777528 BFGS: 112 15:54:04 -341.384828 26.766096 BFGS: 113 15:54:04 -342.338350 27.922146 BFGS: 114 15:54:04 -343.326423 28.930472 BFGS: 115 15:54:04 -344.323487 29.823669 BFGS: 116 15:54:05 -345.339911 30.523716 BFGS: 117 15:54:05 -346.376281 31.293117 BFGS: 118 15:54:05 -347.463709 32.274897 BFGS: 119 15:54:05 -348.593137 33.473902 BFGS: 120 15:54:05 -349.816769 33.762831 BFGS: 121 15:54:06 -351.079999 34.287256 BFGS: 122 15:54:06 -352.532639 33.752004 BFGS: 123 15:54:06 -353.952567 32.348005 BFGS: 124 15:54:06 -355.588608 30.238294 BFGS: 125 15:54:06 -356.727007 26.936776 BFGS: 126 15:54:06 -358.080239 25.340359 BFGS: 127 15:54:06 -359.322269 23.170620 BFGS: 128 15:54:07 -360.441390 21.967119 BFGS: 129 15:54:07 -361.672712 19.511901 BFGS: 130 15:54:07 -362.573561 18.379305 BFGS: 131 15:54:07 -363.399302 17.253430 BFGS: 132 15:54:07 -364.119008 16.360317 BFGS: 133 15:54:07 -364.740979 15.650388 BFGS: 134 15:54:07 -365.284334 15.114226 BFGS: 135 15:54:08 -365.747201 14.742342 BFGS: 136 15:54:08 -366.129348 14.503557 BFGS: 137 15:54:08 -366.438621 14.284076 BFGS: 138 15:54:08 -366.695522 13.969684 BFGS: 139 15:54:08 -366.929906 13.583102 BFGS: 140 15:54:08 -367.157515 13.184544 BFGS: 141 15:54:09 -367.373636 12.831996 BFGS: 142 15:54:09 -367.565559 12.540496 BFGS: 143 15:54:09 -367.744520 12.293642 BFGS: 144 15:54:09 -367.915421 12.072365 BFGS: 145 15:54:10 -368.080707 11.866548 BFGS: 146 15:54:10 -368.241617 11.668690 BFGS: 147 15:54:10 -368.398929 11.473558 BFGS: 148 15:54:10 -368.553252 11.277028 BFGS: 149 15:54:11 -368.704889 11.075545 BFGS: 150 15:54:11 -368.854540 11.024731 BFGS: 151 15:54:11 -369.002666 10.987906 BFGS: 152 15:54:11 -369.149224 10.916210 BFGS: 153 15:54:11 -369.294665 10.804789 BFGS: 154 15:54:12 -369.439296 10.651037 BFGS: 155 15:54:12 -369.583112 10.451463 BFGS: 156 15:54:12 -369.726675 10.203688 BFGS: 157 15:54:12 -369.870243 9.905795 BFGS: 158 15:54:13 -370.013960 9.559024 BFGS: 159 15:54:13 -370.158505 9.167618 BFGS: 160 15:54:13 -370.304960 8.736780 BFGS: 161 15:54:13 -370.453747 8.286742 BFGS: 162 15:54:14 -370.605843 7.910158 BFGS: 163 15:54:14 -370.761591 7.650856 BFGS: 164 15:54:14 -370.920735 8.546044 BFGS: 165 15:54:14 -371.082727 9.723152 BFGS: 166 15:54:15 -371.246484 10.933935 BFGS: 167 15:54:15 -371.409816 12.146139 BFGS: 168 15:54:15 -371.569806 13.333844 BFGS: 169 15:54:15 -371.723330 14.460925 BFGS: 170 15:54:15 -371.866629 15.479941 BFGS: 171 15:54:15 -371.997250 16.318014 BFGS: 172 15:54:16 -372.115595 16.841878 BFGS: 173 15:54:16 -372.237672 16.874550 BFGS: 174 15:54:16 -372.376947 16.270846 BFGS: 175 15:54:16 -372.641908 15.396122 BFGS: 176 15:54:16 -373.075110 14.705310 BFGS: 177 15:54:17 -373.445175 14.260154 BFGS: 178 15:54:17 -373.812350 13.530210 BFGS: 179 15:54:17 -374.178172 12.644281 BFGS: 180 15:54:17 -374.531134 11.345403 BFGS: 181 15:54:17 -374.849027 10.163876 BFGS: 182 15:54:18 -375.112676 10.716054 BFGS: 183 15:54:18 -375.284439 11.595453 BFGS: 184 15:54:18 -375.341731 11.543297 BFGS: 185 15:54:18 -375.429763 11.840736 BFGS: 186 15:54:19 -375.585196 11.881077 BFGS: 187 15:54:19 -375.729859 11.467844 BFGS: 188 15:54:19 -375.864865 10.988808 BFGS: 189 15:54:19 -376.027074 10.304456 BFGS: 190 15:54:20 -376.235358 9.876403 BFGS: 191 15:54:20 -376.535806 10.311208 BFGS: 192 15:54:20 -376.995955 10.212550 BFGS: 193 15:54:20 -377.373917 9.112391 BFGS: 194 15:54:21 -377.751712 7.480432 BFGS: 195 15:54:21 -378.071815 6.932973 BFGS: 196 15:54:21 -378.400672 7.413011 BFGS: 197 15:54:22 -378.762312 7.878773 BFGS: 198 15:54:22 -379.196398 8.132359 BFGS: 199 15:54:22 -379.582793 7.798423 BFGS: 200 15:54:22 -379.936858 8.731319 BFGS: 201 15:54:23 -380.200650 9.342734 BFGS: 202 15:54:23 -380.416982 9.781001 BFGS: 203 15:54:23 -380.598372 10.109671 BFGS: 204 15:54:23 -380.752112 10.367680 BFGS: 205 15:54:24 -380.884225 10.568397 BFGS: 206 15:54:24 -380.999895 10.736983 BFGS: 207 15:54:24 -381.103349 10.879363 BFGS: 208 15:54:24 -381.197567 11.004282 BFGS: 209 15:54:25 -381.285824 11.113487 BFGS: 210 15:54:25 -381.369879 11.215949 BFGS: 211 15:54:25 -381.451475 11.309206 BFGS: 212 15:54:25 -381.531571 11.400015 BFGS: 213 15:54:26 -381.611152 11.486582 BFGS: 214 15:54:26 -381.690498 11.579439 BFGS: 215 15:54:26 -381.770078 11.665570 BFGS: 216 15:54:26 -381.850103 11.755939 BFGS: 217 15:54:26 -381.930787 11.845710 BFGS: 218 15:54:27 -382.011983 11.946372 BFGS: 219 15:54:27 -382.092666 12.051128 BFGS: 220 15:54:27 -382.173047 12.162514 BFGS: 221 15:54:27 -382.253516 12.278026 BFGS: 222 15:54:27 -382.334135 12.395590 BFGS: 223 15:54:28 -382.414936 12.514395 BFGS: 224 15:54:28 -382.495793 12.632954 BFGS: 225 15:54:28 -382.576606 12.748141 BFGS: 226 15:54:28 -382.656933 12.861645 BFGS: 227 15:54:28 -382.736833 12.969700 BFGS: 228 15:54:29 -382.814086 13.070781 BFGS: 229 15:54:29 -382.887702 13.151834 BFGS: 230 15:54:29 -383.029634 12.835231 BFGS: 231 15:54:29 -383.117245 12.753147 BFGS: 232 15:54:29 -383.211058 12.594271 BFGS: 233 15:54:29 -383.308547 12.373632 BFGS: 234 15:54:30 -383.410005 12.079313 BFGS: 235 15:54:30 -383.515336 11.705121 BFGS: 236 15:54:30 -383.624733 11.250199 BFGS: 237 15:54:30 -383.736549 10.707117 BFGS: 238 15:54:30 -383.853522 10.060090 BFGS: 239 15:54:31 -383.971687 9.316202 BFGS: 240 15:54:31 -384.093179 8.480619 BFGS: 241 15:54:31 -384.210912 7.533831 BFGS: 242 15:54:31 -384.329269 6.545212 BFGS: 243 15:54:31 -384.436768 5.445421 BFGS: 244 15:54:31 -384.541669 4.293876 BFGS: 245 15:54:32 -384.631282 3.732000 BFGS: 246 15:54:32 -384.707903 3.661522 BFGS: 247 15:54:32 -384.767167 3.469797 BFGS: 248 15:54:32 -384.814068 3.007513 BFGS: 249 15:54:32 -384.846047 2.358936 BFGS: 250 15:54:32 -384.886516 2.094668 BFGS: 251 15:54:32 -384.922519 2.122456 BFGS: 252 15:54:32 -384.940618 2.034939 BFGS: 253 15:54:32 -384.947275 2.070503 BFGS: 254 15:54:32 -384.950368 2.030155 BFGS: 255 15:54:32 -384.954360 1.950774 BFGS: 256 15:54:32 -384.957006 1.898337 BFGS: 257 15:54:32 -384.959254 1.866310 BFGS: 258 15:54:32 -384.960232 1.865316 BFGS: 259 15:54:33 -384.960812 1.876740 BFGS: 260 15:54:33 -384.961098 1.881725 BFGS: 261 15:54:33 -384.961259 1.896377 BFGS: 262 15:54:33 -384.961331 1.900080 BFGS: 263 15:54:33 -384.961380 1.910576 BFGS: 264 15:54:33 -384.961393 1.907106 BFGS: 265 15:54:33 -384.961402 1.902382 BFGS: 266 15:54:33 -384.961402 1.901732 BFGS: 267 15:54:33 -384.961403 1.901774 BFGS: 268 15:54:33 -384.961404 1.901767 BFGS: 269 15:54:33 -384.961407 1.902208 BFGS: 270 15:54:33 -384.961414 1.903041 BFGS: 271 15:54:33 -384.961432 1.905007 BFGS: 272 15:54:33 -384.961477 1.908623 BFGS: 273 15:54:33 -384.961592 1.915251 BFGS: 274 15:54:33 -384.961888 1.919458 BFGS: 275 15:54:33 -384.962644 1.943008 BFGS: 276 15:54:33 -384.964461 1.969556 BFGS: 277 15:54:33 -384.969591 2.036057 BFGS: 278 15:54:33 -384.981766 2.391117 BFGS: 279 15:54:33 -385.010078 2.785354 BFGS: 280 15:54:33 -385.061675 2.817730 BFGS: 281 15:54:33 -385.124168 1.995127 BFGS: 282 15:54:33 -385.157795 0.728569 BFGS: 283 15:54:34 -385.165356 0.122730 BFGS: 284 15:54:34 -385.165974 0.023089 BFGS: 285 15:54:34 -385.165987 0.008003 BFGS: 286 15:54:34 -385.165988 0.003676 BFGS: 287 15:54:34 -385.165988 0.001130 BFGS: 288 15:54:34 -385.165988 0.000286 BFGS: 289 15:54:34 -385.165988 0.000058 BFGS: 290 15:54:34 -385.165988 0.000009 BFGS: 291 15:54:34 -385.165988 0.000002 BFGS: 292 15:54:34 -385.165988 0.000001 BFGS: 293 15:54:34 -385.165988 0.000000 BFGS: 294 15:54:34 -385.165988 0.000000 BFGS: 295 15:54:34 -385.165988 0.000000 BFGS: 296 15:54:34 -385.165988 0.000000 BFGS: 297 15:54:34 -385.165988 0.000000 BFGS: 298 15:54:34 -385.165988 0.000000 Minimization converged after 298 steps. Maximum force component: 4.900889979378343e-09 eV/Angstrom Maximum stress component: 2.0514568631233132e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.46937393 0.25 0.55462849] [0.53062607 0.75 0.44537151] [0.02627199 0.25 0.04314923] [0.97372801 0.75 0.95685077] [0.28615419 0.25 0.39354008] [0.71384581 0.75 0.60645992] [0.71421204 0.25 0.53577299] [0.28578796 0.75 0.46422701] [0.54053041 0.25 0.3634702 ] [0.45946959 0.75 0.6365298 ] [0.65946228 0.25 0.87203258] [0.34053772 0.75 0.12796742] [0.12324985 0.25 0.69800358] [0.87675015 0.75 0.30199642]] cellpar = Cell([[4.755040810007647, -6.286686067300947e-17, -2.158017555735055], [-4.585588327246421e-18, 2.67351013773515, -4.1550665472196393e-17], [1.7768384687554102, -1.0861707298350653e-16, 5.840814853274719]]) forces = [[-7.34680913e-10 4.09560066e-26 -2.10607073e-09] [ 7.34680913e-10 -4.09560066e-26 2.10607073e-09] [-3.98917225e-09 3.01062090e-26 3.57728830e-09] [ 3.98917225e-09 -3.01062090e-26 -3.57728830e-09] [ 1.44521174e-09 -5.68786229e-26 2.29291347e-09] [-1.44521174e-09 5.68786229e-26 -2.29291347e-09] [ 2.63906944e-09 -1.12991097e-25 4.90088998e-09] [-2.63906944e-09 1.12991097e-25 -4.90088998e-09] [-9.73681810e-10 2.17042810e-26 -2.47706618e-10] [ 9.73681810e-10 -2.17042810e-26 2.47706618e-10] [-1.37112693e-09 8.10684080e-26 -4.29127891e-09] [ 1.37112693e-09 -8.10684080e-26 4.29127891e-09] [-8.63625770e-10 2.01330103e-26 -2.87921011e-10] [ 8.63625770e-10 -2.01330103e-26 2.87921011e-10]] stress = [ 2.60153773e-11 -2.05145686e-10 5.69473332e-11 -7.19597099e-25 4.18360370e-11 8.39252330e-27] energy per atom = -27.511856291814986 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0