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 11:04:34 338.817690 1043.791669 BFGS: 1 11:04:34 152.885063 440.170828 BFGS: 2 11:04:34 114.812125 556.175411 BFGS: 3 11:04:34 91.600375 504.753442 BFGS: 4 11:04:34 71.264999 488.685331 BFGS: 5 11:04:34 50.793110 464.735249 BFGS: 6 11:04:34 30.154767 426.084166 BFGS: 7 11:04:34 10.821238 385.576018 BFGS: 8 11:04:34 -10.282172 340.210168 BFGS: 9 11:04:34 -29.364690 299.124969 BFGS: 10 11:04:34 -45.916795 265.074402 BFGS: 11 11:04:35 -57.007007 244.209092 BFGS: 12 11:04:35 -65.178182 230.028015 BFGS: 13 11:04:35 -72.028653 218.562468 BFGS: 14 11:04:35 -78.327817 207.931880 BFGS: 15 11:04:35 -84.415548 197.198594 BFGS: 16 11:04:35 -90.512617 185.927369 BFGS: 17 11:04:35 -96.682557 173.888208 BFGS: 18 11:04:35 -102.998883 161.170691 BFGS: 19 11:04:35 -109.483995 147.628252 BFGS: 20 11:04:35 -115.984071 133.881806 BFGS: 21 11:04:35 -122.000949 120.952149 BFGS: 22 11:04:35 -127.753421 108.645205 BFGS: 23 11:04:35 -133.168887 97.186933 BFGS: 24 11:04:35 -137.830119 87.585454 BFGS: 25 11:04:35 -141.957868 79.381641 BFGS: 26 11:04:35 -145.596283 72.798904 BFGS: 27 11:04:35 -148.907941 67.379533 BFGS: 28 11:04:35 -151.913542 62.691154 BFGS: 29 11:04:35 -154.716617 58.639685 BFGS: 30 11:04:35 -157.337557 55.106146 BFGS: 31 11:04:35 -159.845536 52.006588 BFGS: 32 11:04:35 -162.270171 49.221192 BFGS: 33 11:04:35 -164.678850 46.625439 BFGS: 34 11:04:35 -167.071927 44.199784 BFGS: 35 11:04:35 -169.448088 41.922882 BFGS: 36 11:04:36 -171.810329 39.788461 BFGS: 37 11:04:36 -174.155869 37.770873 BFGS: 38 11:04:36 -176.486604 35.874425 BFGS: 39 11:04:36 -178.807788 34.368382 BFGS: 40 11:04:36 -181.122526 32.987860 BFGS: 41 11:04:36 -183.434702 31.711602 BFGS: 42 11:04:36 -185.750144 30.526697 BFGS: 43 11:04:36 -188.076400 29.419544 BFGS: 44 11:04:36 -190.416454 28.381255 BFGS: 45 11:04:36 -192.775169 27.401434 BFGS: 46 11:04:37 -195.153681 26.472621 BFGS: 47 11:04:37 -197.555721 25.587053 BFGS: 48 11:04:37 -199.982790 24.738014 BFGS: 49 11:04:37 -202.435878 23.929146 BFGS: 50 11:04:37 -204.919638 23.136745 BFGS: 51 11:04:37 -207.429612 22.368951 BFGS: 52 11:04:37 -209.972757 22.147987 BFGS: 53 11:04:37 -212.542697 22.530202 BFGS: 54 11:04:37 -215.147658 22.892741 BFGS: 55 11:04:37 -217.787221 23.243972 BFGS: 56 11:04:37 -220.469980 23.572842 BFGS: 57 11:04:38 -223.190619 23.876343 BFGS: 58 11:04:38 -225.956667 24.151954 BFGS: 59 11:04:38 -228.766592 24.406784 BFGS: 60 11:04:38 -231.630460 24.620816 BFGS: 61 11:04:38 -234.549240 24.810276 BFGS: 62 11:04:38 -237.536841 24.966111 BFGS: 63 11:04:38 -240.592752 25.068816 BFGS: 64 11:04:38 -243.734669 25.144114 BFGS: 65 11:04:38 -246.963338 25.160939 BFGS: 66 11:04:39 -250.217422 25.131992 BFGS: 67 11:04:39 -253.226868 25.044659 BFGS: 68 11:04:39 -256.481539 24.886383 BFGS: 69 11:04:39 -259.339674 24.623867 BFGS: 70 11:04:39 -261.943406 24.286152 BFGS: 71 11:04:39 -264.521984 23.908261 BFGS: 72 11:04:39 -267.115999 23.459212 BFGS: 73 11:04:39 -269.741482 22.969348 BFGS: 74 11:04:40 -272.401681 22.409894 BFGS: 75 11:04:40 -275.091844 21.798817 BFGS: 76 11:04:40 -277.822074 21.119681 BFGS: 77 11:04:40 -280.569992 20.379031 BFGS: 78 11:04:40 -283.390672 19.533816 BFGS: 79 11:04:40 -286.221710 18.645506 BFGS: 80 11:04:40 -288.996807 17.777170 BFGS: 81 11:04:40 -291.550615 17.828640 BFGS: 82 11:04:40 -294.030003 17.886380 BFGS: 83 11:04:41 -296.352690 17.927887 BFGS: 84 11:04:41 -298.583805 17.928103 BFGS: 85 11:04:41 -300.717661 17.923795 BFGS: 86 11:04:41 -302.772043 17.854229 BFGS: 87 11:04:41 -304.761297 17.766650 BFGS: 88 11:04:41 -306.679255 17.592659 BFGS: 89 11:04:41 -308.524505 17.377431 BFGS: 90 11:04:41 -310.271927 17.068451 BFGS: 91 11:04:42 -311.911231 16.750070 BFGS: 92 11:04:42 -313.435305 16.384264 BFGS: 93 11:04:42 -314.868435 16.090784 BFGS: 94 11:04:42 -316.221571 15.785619 BFGS: 95 11:04:42 -317.527002 15.575968 BFGS: 96 11:04:42 -318.799288 15.350810 BFGS: 97 11:04:42 -320.070641 15.179246 BFGS: 98 11:04:43 -321.317003 14.912659 BFGS: 99 11:04:43 -322.611771 14.744616 BFGS: 100 11:04:43 -324.115672 14.795477 BFGS: 101 11:04:43 -325.889081 15.082820 BFGS: 102 11:04:43 -327.826975 15.547650 BFGS: 103 11:04:43 -329.695159 16.039623 BFGS: 104 11:04:43 -331.353420 16.508634 BFGS: 105 11:04:44 -332.932919 16.923638 BFGS: 106 11:04:44 -334.432851 18.121754 BFGS: 107 11:04:44 -335.858126 19.736762 BFGS: 108 11:04:44 -337.243095 21.328940 BFGS: 109 11:04:44 -338.422412 23.136382 BFGS: 110 11:04:44 -339.495382 24.108079 BFGS: 111 11:04:44 -340.430602 25.777528 BFGS: 112 11:04:44 -341.384828 26.766096 BFGS: 113 11:04:45 -342.338350 27.922146 BFGS: 114 11:04:45 -343.326423 28.930472 BFGS: 115 11:04:45 -344.323487 29.823669 BFGS: 116 11:04:45 -345.339911 30.523716 BFGS: 117 11:04:45 -346.376281 31.293116 BFGS: 118 11:04:45 -347.463709 32.274897 BFGS: 119 11:04:45 -348.593137 33.473902 BFGS: 120 11:04:45 -349.816769 33.762831 BFGS: 121 11:04:46 -351.079999 34.287256 BFGS: 122 11:04:46 -352.532640 33.752004 BFGS: 123 11:04:46 -353.952567 32.348005 BFGS: 124 11:04:46 -355.588608 30.238294 BFGS: 125 11:04:46 -356.727007 26.936775 BFGS: 126 11:04:46 -358.080239 25.340359 BFGS: 127 11:04:46 -359.322269 23.170620 BFGS: 128 11:04:47 -360.441390 21.967119 BFGS: 129 11:04:47 -361.672712 19.511902 BFGS: 130 11:04:47 -362.573561 18.379305 BFGS: 131 11:04:47 -363.399301 17.253430 BFGS: 132 11:04:47 -364.119008 16.360317 BFGS: 133 11:04:47 -364.740979 15.650388 BFGS: 134 11:04:47 -365.284334 15.114226 BFGS: 135 11:04:47 -365.747201 14.742342 BFGS: 136 11:04:48 -366.129347 14.503558 BFGS: 137 11:04:48 -366.438621 14.284077 BFGS: 138 11:04:48 -366.695522 13.969684 BFGS: 139 11:04:48 -366.929906 13.583103 BFGS: 140 11:04:48 -367.157515 13.184544 BFGS: 141 11:04:48 -367.373636 12.831996 BFGS: 142 11:04:48 -367.565559 12.540496 BFGS: 143 11:04:48 -367.744520 12.293642 BFGS: 144 11:04:48 -367.915421 12.072365 BFGS: 145 11:04:48 -368.080707 11.866548 BFGS: 146 11:04:48 -368.241617 11.668690 BFGS: 147 11:04:49 -368.398929 11.473558 BFGS: 148 11:04:49 -368.553252 11.277028 BFGS: 149 11:04:49 -368.704889 11.075545 BFGS: 150 11:04:49 -368.854540 11.024731 BFGS: 151 11:04:49 -369.002666 10.987905 BFGS: 152 11:04:49 -369.149224 10.916210 BFGS: 153 11:04:49 -369.294665 10.804789 BFGS: 154 11:04:49 -369.439296 10.651036 BFGS: 155 11:04:49 -369.583112 10.451463 BFGS: 156 11:04:49 -369.726675 10.203688 BFGS: 157 11:04:49 -369.870243 9.905795 BFGS: 158 11:04:50 -370.013960 9.559024 BFGS: 159 11:04:50 -370.158505 9.167618 BFGS: 160 11:04:50 -370.304960 8.736780 BFGS: 161 11:04:50 -370.453747 8.286743 BFGS: 162 11:04:50 -370.605843 7.910159 BFGS: 163 11:04:50 -370.761591 7.650856 BFGS: 164 11:04:50 -370.920735 8.546047 BFGS: 165 11:04:50 -371.082727 9.723155 BFGS: 166 11:04:50 -371.246485 10.933937 BFGS: 167 11:04:51 -371.409816 12.146141 BFGS: 168 11:04:51 -371.569806 13.333845 BFGS: 169 11:04:51 -371.723330 14.460927 BFGS: 170 11:04:51 -371.866630 15.479942 BFGS: 171 11:04:51 -371.997250 16.318015 BFGS: 172 11:04:51 -372.115595 16.841879 BFGS: 173 11:04:51 -372.237673 16.874550 BFGS: 174 11:04:51 -372.376947 16.270847 BFGS: 175 11:04:51 -372.641907 15.396123 BFGS: 176 11:04:52 -373.075109 14.705312 BFGS: 177 11:04:52 -373.445175 14.260156 BFGS: 178 11:04:52 -373.812350 13.530213 BFGS: 179 11:04:52 -374.178172 12.644284 BFGS: 180 11:04:52 -374.531134 11.345406 BFGS: 181 11:04:52 -374.849027 10.163875 BFGS: 182 11:04:52 -375.112677 10.716054 BFGS: 183 11:04:53 -375.284440 11.595454 BFGS: 184 11:04:53 -375.341732 11.543298 BFGS: 185 11:04:53 -375.429765 11.840737 BFGS: 186 11:04:53 -375.585197 11.881077 BFGS: 187 11:04:53 -375.729861 11.467844 BFGS: 188 11:04:53 -375.864866 10.988808 BFGS: 189 11:04:53 -376.027075 10.304456 BFGS: 190 11:04:53 -376.235359 9.876407 BFGS: 191 11:04:53 -376.535807 10.311214 BFGS: 192 11:04:54 -376.995956 10.212557 BFGS: 193 11:04:54 -377.373918 9.112398 BFGS: 194 11:04:54 -377.751713 7.480436 BFGS: 195 11:04:54 -378.071817 6.932978 BFGS: 196 11:04:54 -378.400674 7.413018 BFGS: 197 11:04:54 -378.762315 7.878781 BFGS: 198 11:04:54 -379.196403 8.132365 BFGS: 199 11:04:54 -379.582797 7.798421 BFGS: 200 11:04:54 -379.936860 8.731307 BFGS: 201 11:04:54 -380.200654 9.342721 BFGS: 202 11:04:55 -380.416985 9.780991 BFGS: 203 11:04:55 -380.598375 10.109663 BFGS: 204 11:04:55 -380.752115 10.367675 BFGS: 205 11:04:55 -380.884228 10.568394 BFGS: 206 11:04:55 -380.999898 10.736982 BFGS: 207 11:04:55 -381.103352 10.879364 BFGS: 208 11:04:55 -381.197569 11.004283 BFGS: 209 11:04:55 -381.285827 11.113490 BFGS: 210 11:04:55 -381.369882 11.215953 BFGS: 211 11:04:55 -381.451478 11.309210 BFGS: 212 11:04:56 -381.531574 11.400020 BFGS: 213 11:04:56 -381.611155 11.486587 BFGS: 214 11:04:56 -381.690500 11.579444 BFGS: 215 11:04:56 -381.770081 11.665576 BFGS: 216 11:04:56 -381.850106 11.755945 BFGS: 217 11:04:56 -381.930789 11.845716 BFGS: 218 11:04:56 -382.011985 11.946379 BFGS: 219 11:04:56 -382.092668 12.051136 BFGS: 220 11:04:56 -382.173049 12.162526 BFGS: 221 11:04:57 -382.253516 12.278042 BFGS: 222 11:04:57 -382.334134 12.395609 BFGS: 223 11:04:57 -382.414933 12.514420 BFGS: 224 11:04:57 -382.495789 12.632985 BFGS: 225 11:04:57 -382.576599 12.748179 BFGS: 226 11:04:57 -382.656924 12.861691 BFGS: 227 11:04:57 -382.736820 12.969755 BFGS: 228 11:04:57 -382.814103 13.070802 BFGS: 229 11:04:57 -382.887890 13.152051 BFGS: 230 11:04:57 -382.997987 12.987810 BFGS: 231 11:04:57 -383.085162 12.910398 BFGS: 232 11:04:57 -383.180699 12.732400 BFGS: 233 11:04:57 -383.282062 12.469153 BFGS: 234 11:04:57 -383.388664 12.113764 BFGS: 235 11:04:57 -383.500840 11.661002 BFGS: 236 11:04:57 -383.615837 11.109339 BFGS: 237 11:04:57 -383.734979 10.461009 BFGS: 238 11:04:57 -383.848868 9.726770 BFGS: 239 11:04:57 -383.966102 8.861361 BFGS: 240 11:04:57 -384.071442 7.911527 BFGS: 241 11:04:58 -384.170180 6.855670 BFGS: 242 11:04:58 -384.249499 5.693020 BFGS: 243 11:04:58 -384.308859 4.454528 BFGS: 244 11:04:58 -384.340570 4.194012 BFGS: 245 11:04:58 -384.354491 4.137087 BFGS: 246 11:04:58 -384.388300 4.419460 BFGS: 247 11:04:58 -384.408455 4.928051 BFGS: 248 11:04:58 -384.436981 6.442305 BFGS: 249 11:04:58 -384.447299 6.333817 BFGS: 250 11:04:58 -384.450234 6.135745 BFGS: 251 11:04:58 -384.451649 6.003199 BFGS: 252 11:04:58 -384.452826 5.855218 BFGS: 253 11:04:58 -384.453418 5.853931 BFGS: 254 11:04:58 -384.453849 5.837208 BFGS: 255 11:04:58 -384.454029 5.857788 BFGS: 256 11:04:59 -384.454320 5.870521 BFGS: 257 11:04:59 -384.454514 5.870417 BFGS: 258 11:04:59 -384.455317 5.860102 BFGS: 259 11:04:59 -384.456748 5.819633 BFGS: 260 11:04:59 -384.460506 5.746227 BFGS: 261 11:04:59 -384.469028 5.594654 BFGS: 262 11:04:59 -384.490533 5.318425 BFGS: 263 11:04:59 -384.539775 4.751627 BFGS: 264 11:04:59 -384.594853 4.408819 BFGS: 265 11:05:00 -384.653961 4.564904 BFGS: 266 11:05:00 -384.714682 4.535687 BFGS: 267 11:05:00 -384.775060 4.386486 BFGS: 268 11:05:00 -384.833805 4.146020 BFGS: 269 11:05:00 -384.889704 3.843275 BFGS: 270 11:05:00 -384.941996 3.493280 BFGS: 271 11:05:00 -384.989343 3.109426 BFGS: 272 11:05:00 -385.031557 2.699477 BFGS: 273 11:05:00 -385.068086 2.270986 BFGS: 274 11:05:01 -385.098693 1.829014 BFGS: 275 11:05:01 -385.123204 1.383522 BFGS: 276 11:05:01 -385.141667 0.924150 BFGS: 277 11:05:01 -385.153620 0.467692 BFGS: 278 11:05:01 -385.159401 0.250613 BFGS: 279 11:05:01 -385.160039 0.277992 BFGS: 280 11:05:01 -385.160155 0.288398 BFGS: 281 11:05:01 -385.160654 0.354829 BFGS: 282 11:05:01 -385.160990 0.362121 BFGS: 283 11:05:02 -385.161916 0.410214 BFGS: 284 11:05:02 -385.163205 0.406663 BFGS: 285 11:05:02 -385.164757 0.294772 BFGS: 286 11:05:02 -385.165687 0.126218 BFGS: 287 11:05:02 -385.165949 0.035416 BFGS: 288 11:05:02 -385.165983 0.012584 BFGS: 289 11:05:02 -385.165987 0.005100 BFGS: 290 11:05:02 -385.165987 0.001446 BFGS: 291 11:05:03 -385.165987 0.000477 BFGS: 292 11:05:03 -385.165987 0.000102 BFGS: 293 11:05:03 -385.165987 0.000015 BFGS: 294 11:05:03 -385.165987 0.000006 BFGS: 295 11:05:03 -385.165987 0.000001 BFGS: 296 11:05:03 -385.165987 0.000000 BFGS: 297 11:05:04 -385.165987 0.000000 BFGS: 298 11:05:04 -385.165987 0.000000 BFGS: 299 11:05:04 -385.165987 0.000000 BFGS: 300 11:05:04 -385.165987 0.000000 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