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 18:13:29 338.817690 1043.7917 BFGS: 1 18:13:29 152.885063 440.1708 BFGS: 2 18:13:29 114.812125 556.1754 BFGS: 3 18:13:29 91.600375 504.7534 BFGS: 4 18:13:29 71.264999 488.6853 BFGS: 5 18:13:29 50.793110 464.7352 BFGS: 6 18:13:29 30.154767 426.0842 BFGS: 7 18:13:29 10.821238 385.5760 BFGS: 8 18:13:29 -10.282172 340.2102 BFGS: 9 18:13:29 -29.364690 299.1250 BFGS: 10 18:13:29 -45.916795 265.0744 BFGS: 11 18:13:29 -57.007007 244.2091 BFGS: 12 18:13:29 -65.178182 230.0280 BFGS: 13 18:13:30 -72.028653 218.5625 BFGS: 14 18:13:30 -78.327817 207.9319 BFGS: 15 18:13:30 -84.415548 197.1986 BFGS: 16 18:13:30 -90.512617 185.9274 BFGS: 17 18:13:30 -96.682557 173.8882 BFGS: 18 18:13:30 -102.998883 161.1707 BFGS: 19 18:13:30 -109.483995 147.6283 BFGS: 20 18:13:30 -115.984071 133.8818 BFGS: 21 18:13:30 -122.000949 120.9521 BFGS: 22 18:13:30 -127.753421 108.6452 BFGS: 23 18:13:30 -133.168887 97.1869 BFGS: 24 18:13:30 -137.830119 87.5855 BFGS: 25 18:13:30 -141.957868 79.3816 BFGS: 26 18:13:30 -145.596283 72.7989 BFGS: 27 18:13:30 -148.907941 67.3795 BFGS: 28 18:13:30 -151.913542 62.6912 BFGS: 29 18:13:30 -154.716617 58.6397 BFGS: 30 18:13:30 -157.337557 55.1061 BFGS: 31 18:13:31 -159.845536 52.0066 BFGS: 32 18:13:31 -162.270171 49.2212 BFGS: 33 18:13:31 -164.678850 46.6254 BFGS: 34 18:13:31 -167.071927 44.1998 BFGS: 35 18:13:32 -169.448088 41.9229 BFGS: 36 18:13:32 -171.810329 39.7885 BFGS: 37 18:13:33 -174.155869 37.7709 BFGS: 38 18:13:33 -176.486604 35.8744 BFGS: 39 18:13:33 -178.807788 34.3684 BFGS: 40 18:13:34 -181.122526 32.9879 BFGS: 41 18:13:34 -183.434702 31.7116 BFGS: 42 18:13:34 -185.750144 30.5267 BFGS: 43 18:13:34 -188.076400 29.4195 BFGS: 44 18:13:34 -190.416454 28.3813 BFGS: 45 18:13:34 -192.775169 27.4014 BFGS: 46 18:13:34 -195.153681 26.4726 BFGS: 47 18:13:35 -197.555721 25.5871 BFGS: 48 18:13:35 -199.982790 24.7380 BFGS: 49 18:13:35 -202.435878 23.9291 BFGS: 50 18:13:36 -204.919638 23.1367 BFGS: 51 18:13:36 -207.429612 22.3690 BFGS: 52 18:13:36 -209.972757 22.1480 BFGS: 53 18:13:36 -212.542697 22.5302 BFGS: 54 18:13:37 -215.147658 22.8927 BFGS: 55 18:13:37 -217.787221 23.2440 BFGS: 56 18:13:37 -220.469980 23.5728 BFGS: 57 18:13:38 -223.190619 23.8763 BFGS: 58 18:13:38 -225.956667 24.1520 BFGS: 59 18:13:39 -228.766592 24.4068 BFGS: 60 18:13:39 -231.630460 24.6208 BFGS: 61 18:13:40 -234.549240 24.8103 BFGS: 62 18:13:40 -237.536841 24.9661 BFGS: 63 18:13:40 -240.592752 25.0688 BFGS: 64 18:13:41 -243.734669 25.1441 BFGS: 65 18:13:41 -246.963338 25.1609 BFGS: 66 18:13:41 -250.217422 25.1320 BFGS: 67 18:13:42 -253.226868 25.0447 BFGS: 68 18:13:42 -256.481539 24.8864 BFGS: 69 18:13:42 -259.339674 24.6239 BFGS: 70 18:13:42 -261.943406 24.2862 BFGS: 71 18:13:43 -264.521984 23.9083 BFGS: 72 18:13:43 -267.115999 23.4592 BFGS: 73 18:13:43 -269.741482 22.9693 BFGS: 74 18:13:44 -272.401681 22.4099 BFGS: 75 18:13:44 -275.091844 21.7988 BFGS: 76 18:13:44 -277.822074 21.1197 BFGS: 77 18:13:45 -280.569992 20.3790 BFGS: 78 18:13:45 -283.390672 19.5338 BFGS: 79 18:13:45 -286.221710 18.6455 BFGS: 80 18:13:45 -288.996807 17.7772 BFGS: 81 18:13:46 -291.550615 17.8286 BFGS: 82 18:13:46 -294.030003 17.8864 BFGS: 83 18:13:46 -296.352690 17.9279 BFGS: 84 18:13:46 -298.583805 17.9281 BFGS: 85 18:13:47 -300.717661 17.9238 BFGS: 86 18:13:47 -302.772043 17.8542 BFGS: 87 18:13:48 -304.761297 17.7667 BFGS: 88 18:13:48 -306.679255 17.5927 BFGS: 89 18:13:48 -308.524505 17.3774 BFGS: 90 18:13:49 -310.271927 17.0685 BFGS: 91 18:13:49 -311.911231 16.7501 BFGS: 92 18:13:49 -313.435305 16.3843 BFGS: 93 18:13:50 -314.868435 16.0908 BFGS: 94 18:13:50 -316.221571 15.7856 BFGS: 95 18:13:50 -317.527002 15.5760 BFGS: 96 18:13:51 -318.799288 15.3508 BFGS: 97 18:13:51 -320.070641 15.1792 BFGS: 98 18:13:52 -321.317003 14.9127 BFGS: 99 18:13:52 -322.611771 14.7446 BFGS: 100 18:13:52 -324.115672 14.7955 BFGS: 101 18:13:52 -325.889081 15.0828 BFGS: 102 18:13:53 -327.826975 15.5477 BFGS: 103 18:13:54 -329.695159 16.0396 BFGS: 104 18:13:54 -331.353420 16.5086 BFGS: 105 18:13:54 -332.932919 16.9236 BFGS: 106 18:13:55 -334.432851 18.1218 BFGS: 107 18:13:55 -335.858126 19.7368 BFGS: 108 18:13:55 -337.243095 21.3289 BFGS: 109 18:13:55 -338.422412 23.1364 BFGS: 110 18:13:56 -339.495382 24.1081 BFGS: 111 18:13:56 -340.430602 25.7775 BFGS: 112 18:13:57 -341.384828 26.7661 BFGS: 113 18:13:57 -342.338350 27.9221 BFGS: 114 18:13:57 -343.326423 28.9305 BFGS: 115 18:13:58 -344.323487 29.8237 BFGS: 116 18:13:58 -345.339911 30.5237 BFGS: 117 18:13:59 -346.376281 31.2931 BFGS: 118 18:13:59 -347.463709 32.2749 BFGS: 119 18:14:00 -348.593137 33.4739 BFGS: 120 18:14:00 -349.816769 33.7628 BFGS: 121 18:14:01 -351.079999 34.2873 BFGS: 122 18:14:01 -352.532640 33.7520 BFGS: 123 18:14:01 -353.952567 32.3480 BFGS: 124 18:14:02 -355.588608 30.2383 BFGS: 125 18:14:03 -356.727007 26.9368 BFGS: 126 18:14:03 -358.080239 25.3404 BFGS: 127 18:14:03 -359.322269 23.1706 BFGS: 128 18:14:04 -360.441390 21.9671 BFGS: 129 18:14:04 -361.672712 19.5119 BFGS: 130 18:14:04 -362.573561 18.3793 BFGS: 131 18:14:04 -363.399301 17.2534 BFGS: 132 18:14:04 -364.119008 16.3603 BFGS: 133 18:14:05 -364.740979 15.6504 BFGS: 134 18:14:05 -365.284334 15.1142 BFGS: 135 18:14:05 -365.747201 14.7423 BFGS: 136 18:14:06 -366.129347 14.5036 BFGS: 137 18:14:06 -366.438621 14.2841 BFGS: 138 18:14:06 -366.695522 13.9697 BFGS: 139 18:14:07 -366.929906 13.5831 BFGS: 140 18:14:07 -367.157515 13.1845 BFGS: 141 18:14:07 -367.373636 12.8320 BFGS: 142 18:14:08 -367.565559 12.5405 BFGS: 143 18:14:08 -367.744520 12.2936 BFGS: 144 18:14:08 -367.915421 12.0724 BFGS: 145 18:14:08 -368.080707 11.8665 BFGS: 146 18:14:09 -368.241617 11.6687 BFGS: 147 18:14:09 -368.398929 11.4736 BFGS: 148 18:14:09 -368.553252 11.2770 BFGS: 149 18:14:10 -368.704889 11.0755 BFGS: 150 18:14:10 -368.854540 11.0247 BFGS: 151 18:14:10 -369.002666 10.9879 BFGS: 152 18:14:10 -369.149224 10.9162 BFGS: 153 18:14:11 -369.294665 10.8048 BFGS: 154 18:14:11 -369.439296 10.6510 BFGS: 155 18:14:12 -369.583112 10.4515 BFGS: 156 18:14:12 -369.726675 10.2037 BFGS: 157 18:14:13 -369.870243 9.9058 BFGS: 158 18:14:13 -370.013960 9.5590 BFGS: 159 18:14:13 -370.158505 9.1676 BFGS: 160 18:14:14 -370.304960 8.7368 BFGS: 161 18:14:14 -370.453747 8.2867 BFGS: 162 18:14:15 -370.605843 7.9102 BFGS: 163 18:14:16 -370.761591 7.6509 BFGS: 164 18:14:16 -370.920735 8.5460 BFGS: 165 18:14:17 -371.082727 9.7232 BFGS: 166 18:14:17 -371.246485 10.9339 BFGS: 167 18:14:17 -371.409816 12.1461 BFGS: 168 18:14:18 -371.569806 13.3338 BFGS: 169 18:14:18 -371.723330 14.4609 BFGS: 170 18:14:19 -371.866630 15.4799 BFGS: 171 18:14:19 -371.997250 16.3180 BFGS: 172 18:14:19 -372.115595 16.8419 BFGS: 173 18:14:20 -372.237673 16.8745 BFGS: 174 18:14:21 -372.376947 16.2708 BFGS: 175 18:14:21 -372.641907 15.3961 BFGS: 176 18:14:21 -373.075109 14.7053 BFGS: 177 18:14:22 -373.445175 14.2602 BFGS: 178 18:14:22 -373.812350 13.5302 BFGS: 179 18:14:22 -374.178172 12.6443 BFGS: 180 18:14:22 -374.531134 11.3454 BFGS: 181 18:14:22 -374.849027 10.1639 BFGS: 182 18:14:22 -375.112677 10.7161 BFGS: 183 18:14:22 -375.284440 11.5955 BFGS: 184 18:14:22 -375.341732 11.5433 BFGS: 185 18:14:22 -375.429765 11.8407 BFGS: 186 18:14:23 -375.585197 11.8811 BFGS: 187 18:14:23 -375.729861 11.4678 BFGS: 188 18:14:23 -375.864866 10.9888 BFGS: 189 18:14:23 -376.027075 10.3045 BFGS: 190 18:14:23 -376.235359 9.8764 BFGS: 191 18:14:23 -376.535807 10.3112 BFGS: 192 18:14:23 -376.995956 10.2126 BFGS: 193 18:14:24 -377.373918 9.1124 BFGS: 194 18:14:24 -377.751713 7.4804 BFGS: 195 18:14:24 -378.071817 6.9330 BFGS: 196 18:14:25 -378.400674 7.4130 BFGS: 197 18:14:25 -378.762315 7.8788 BFGS: 198 18:14:25 -379.196403 8.1324 BFGS: 199 18:14:26 -379.582797 7.7984 BFGS: 200 18:14:26 -379.936860 8.7313 BFGS: 201 18:14:27 -380.200654 9.3427 BFGS: 202 18:14:27 -380.416985 9.7810 BFGS: 203 18:14:28 -380.598375 10.1097 BFGS: 204 18:14:28 -380.752115 10.3677 BFGS: 205 18:14:28 -380.884228 10.5684 BFGS: 206 18:14:29 -380.999898 10.7370 BFGS: 207 18:14:29 -381.103352 10.8794 BFGS: 208 18:14:29 -381.197569 11.0043 BFGS: 209 18:14:30 -381.285827 11.1135 BFGS: 210 18:14:30 -381.369882 11.2160 BFGS: 211 18:14:30 -381.451478 11.3092 BFGS: 212 18:14:31 -381.531574 11.4000 BFGS: 213 18:14:31 -381.611155 11.4866 BFGS: 214 18:14:31 -381.690500 11.5794 BFGS: 215 18:14:31 -381.770081 11.6656 BFGS: 216 18:14:32 -381.850106 11.7559 BFGS: 217 18:14:32 -381.930789 11.8457 BFGS: 218 18:14:33 -382.011985 11.9464 BFGS: 219 18:14:33 -382.092668 12.0511 BFGS: 220 18:14:33 -382.173049 12.1625 BFGS: 221 18:14:34 -382.253516 12.2780 BFGS: 222 18:14:34 -382.334134 12.3956 BFGS: 223 18:14:35 -382.414933 12.5144 BFGS: 224 18:14:35 -382.495789 12.6330 BFGS: 225 18:14:35 -382.576599 12.7482 BFGS: 226 18:14:35 -382.656924 12.8617 BFGS: 227 18:14:36 -382.736820 12.9698 BFGS: 228 18:14:36 -382.814103 13.0708 BFGS: 229 18:14:37 -382.887890 13.1521 BFGS: 230 18:14:38 -382.997987 12.9878 BFGS: 231 18:14:38 -383.085162 12.9104 BFGS: 232 18:14:39 -383.180699 12.7324 BFGS: 233 18:14:39 -383.282062 12.4692 BFGS: 234 18:14:40 -383.388664 12.1138 BFGS: 235 18:14:40 -383.500840 11.6610 BFGS: 236 18:14:41 -383.615837 11.1093 BFGS: 237 18:14:41 -383.734979 10.4610 BFGS: 238 18:14:42 -383.848868 9.7268 BFGS: 239 18:14:42 -383.966102 8.8614 BFGS: 240 18:14:43 -384.071442 7.9115 BFGS: 241 18:14:44 -384.170180 6.8557 BFGS: 242 18:14:44 -384.249499 5.6930 BFGS: 243 18:14:45 -384.308859 4.4545 BFGS: 244 18:14:46 -384.340570 4.1940 BFGS: 245 18:14:46 -384.354491 4.1371 BFGS: 246 18:14:47 -384.388300 4.4195 BFGS: 247 18:14:47 -384.408455 4.9281 BFGS: 248 18:14:47 -384.436981 6.4423 BFGS: 249 18:14:48 -384.447299 6.3338 BFGS: 250 18:14:48 -384.450234 6.1357 BFGS: 251 18:14:49 -384.451649 6.0032 BFGS: 252 18:14:49 -384.452826 5.8552 BFGS: 253 18:14:49 -384.453418 5.8539 BFGS: 254 18:14:50 -384.453849 5.8372 BFGS: 255 18:14:50 -384.454029 5.8578 BFGS: 256 18:14:51 -384.454320 5.8705 BFGS: 257 18:14:51 -384.454514 5.8704 BFGS: 258 18:14:52 -384.455317 5.8601 BFGS: 259 18:14:52 -384.456748 5.8196 BFGS: 260 18:14:52 -384.460506 5.7462 BFGS: 261 18:14:53 -384.469028 5.5947 BFGS: 262 18:14:53 -384.490533 5.3184 BFGS: 263 18:14:54 -384.539775 4.7516 BFGS: 264 18:14:54 -384.594853 4.4088 BFGS: 265 18:14:55 -384.653961 4.5649 BFGS: 266 18:14:55 -384.714682 4.5357 BFGS: 267 18:14:56 -384.775060 4.3865 BFGS: 268 18:14:56 -384.833805 4.1460 BFGS: 269 18:14:56 -384.889704 3.8433 BFGS: 270 18:14:56 -384.941996 3.4933 BFGS: 271 18:14:57 -384.989343 3.1094 BFGS: 272 18:14:57 -385.031557 2.6995 BFGS: 273 18:14:57 -385.068086 2.2710 BFGS: 274 18:14:58 -385.098693 1.8290 BFGS: 275 18:14:58 -385.123204 1.3835 BFGS: 276 18:14:58 -385.141667 0.9242 BFGS: 277 18:14:59 -385.153620 0.4677 BFGS: 278 18:14:59 -385.159401 0.2506 BFGS: 279 18:14:59 -385.160039 0.2780 BFGS: 280 18:15:00 -385.160155 0.2884 BFGS: 281 18:15:00 -385.160654 0.3548 BFGS: 282 18:15:01 -385.160990 0.3621 BFGS: 283 18:15:01 -385.161916 0.4102 BFGS: 284 18:15:01 -385.163205 0.4067 BFGS: 285 18:15:02 -385.164757 0.2948 BFGS: 286 18:15:02 -385.165687 0.1262 BFGS: 287 18:15:03 -385.165949 0.0354 BFGS: 288 18:15:03 -385.165983 0.0126 BFGS: 289 18:15:03 -385.165987 0.0051 BFGS: 290 18:15:03 -385.165987 0.0014 BFGS: 291 18:15:03 -385.165987 0.0005 BFGS: 292 18:15:03 -385.165987 0.0001 BFGS: 293 18:15:04 -385.165987 0.0000 BFGS: 294 18:15:04 -385.165987 0.0000 BFGS: 295 18:15:04 -385.165987 0.0000 BFGS: 296 18:15:05 -385.165987 0.0000 BFGS: 297 18:15:05 -385.165987 0.0000 BFGS: 298 18:15:05 -385.165987 0.0000 BFGS: 299 18:15:06 -385.165987 0.0000 BFGS: 300 18:15:06 -385.165987 0.0000 Minimization converged after 300 steps. Maximum force component: 9.909214678080657e-09 eV/Angstrom Maximum stress component: 2.3609171382708436e-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 = [[0.46937922 0.25 0.55462938] [0.53062078 0.75 0.44537062] [0.02627223 0.25 0.04315317] [0.97372777 0.75 0.95684683] [0.2861614 0.25 0.39353967] [0.7138386 0.75 0.60646033] [0.71421242 0.25 0.53576675] [0.28578758 0.75 0.46423325] [0.54053129 0.25 0.36346222] [0.45946871 0.75 0.63653778] [0.65946832 0.25 0.87203804] [0.34053168 0.75 0.12796196] [0.12325358 0.25 0.69800347] [0.87674642 0.75 0.30199653]] cellpar = Cell([[4.651361363297497, -8.285765988545967e-17, -2.373434352424604], [2.844656751053329e-17, 2.6735244754757406, 3.794625534800697e-17], [2.042321051711472, 6.157338526951201e-17, 5.753131861034001]]) forces = [[-1.44474836e-09 -4.36092701e-26 -4.07310562e-09] [ 1.44474836e-09 4.36092701e-26 4.07310562e-09] [ 2.29880286e-09 -7.71433046e-26 -3.68495619e-09] [-2.29880286e-09 7.71433046e-26 3.68495619e-09] [-1.66345834e-09 -2.90552044e-26 -3.22243257e-09] [ 1.66345834e-09 2.90552044e-26 3.22243257e-09] [-5.99413347e-09 -8.01554940e-26 -9.90921468e-09] [ 5.99413347e-09 8.01554940e-26 9.90921468e-09] [ 3.09437083e-09 4.74772660e-26 5.53968744e-09] [-3.09437083e-09 -4.74772660e-26 -5.53968744e-09] [ 2.92974623e-09 7.97046069e-26 7.65474393e-09] [-2.92974623e-09 -7.97046069e-26 -7.65474393e-09] [-8.70446411e-10 6.10008425e-26 3.60139124e-09] [ 8.70446411e-10 -6.10008425e-26 -3.60139124e-09]] stress = [-9.48777170e-11 -1.38134075e-10 -5.60360278e-11 -1.61652702e-26 -2.36091714e-10 5.23848928e-26] energy per atom = -27.511856247634146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0