element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_19_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2487', '0.9996965', '1.0061804', '0.57779435', '0.67725861', '0.6125175', '0.18276746', '0.070077944', '0.63461906', '0.62549865', '0.1164156', '0.18068362', '0.10562964', '0.64068751', '0.076462409', '0.99307762', '0.48004391', '0.97044983', '0.22077858', '0.75218988', '0.23092196'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.57779435 0.67725861 0.6125175 ] [0.18276746 0.07007794 0.63461906] [0.62549865 0.1164156 0.18068362] [0.10562964 0.64068751 0.07646241] [0.99307762 0.48004391 0.97044983] [0.22077858 0.75218988 0.23092196]] spacegroup = 19 cell = [[7.2487, 0, 0], [0, 7.2465, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 17:01:06 -96.140217 22.925194 BFGS: 1 17:01:06 -106.709210 20.023480 BFGS: 2 17:01:06 -116.470452 18.598631 BFGS: 3 17:01:06 -126.721436 15.589823 BFGS: 4 17:01:06 -135.849534 13.373046 BFGS: 5 17:01:06 -142.477851 11.851586 BFGS: 6 17:01:07 -148.049795 8.697316 BFGS: 7 17:01:07 -152.632588 9.268025 BFGS: 8 17:01:08 -155.236009 5.074148 BFGS: 9 17:01:08 -156.566959 3.424171 BFGS: 10 17:01:09 -156.937107 3.328263 BFGS: 11 17:01:09 -157.313744 3.494574 BFGS: 12 17:01:09 -157.855902 3.270651 BFGS: 13 17:01:10 -158.378778 3.241891 BFGS: 14 17:01:10 -158.878284 3.325090 BFGS: 15 17:01:11 -159.377033 3.419040 BFGS: 16 17:01:11 -159.878275 3.794903 BFGS: 17 17:01:12 -160.379988 4.232635 BFGS: 18 17:01:12 -160.882452 4.694690 BFGS: 19 17:01:13 -161.387831 5.158598 BFGS: 20 17:01:14 -161.897357 5.627388 BFGS: 21 17:01:14 -162.413126 6.093964 BFGS: 22 17:01:14 -162.935128 6.558945 BFGS: 23 17:01:15 -163.466734 7.007209 BFGS: 24 17:01:15 -164.010809 7.449284 BFGS: 25 17:01:15 -164.569519 7.870669 BFGS: 26 17:01:16 -165.146941 8.272726 BFGS: 27 17:01:16 -165.745513 8.649703 BFGS: 28 17:01:17 -166.369899 9.002636 BFGS: 29 17:01:17 -167.023764 9.321236 BFGS: 30 17:01:18 -167.712740 9.608950 BFGS: 31 17:01:18 -168.437721 9.849516 BFGS: 32 17:01:18 -169.204449 10.052847 BFGS: 33 17:01:18 -170.005240 10.200105 BFGS: 34 17:01:18 -170.861548 10.302222 BFGS: 35 17:01:18 -171.706158 10.388121 BFGS: 36 17:01:18 -172.667207 10.181657 BFGS: 37 17:01:18 -173.599967 10.046186 BFGS: 38 17:01:18 -174.503034 9.911847 BFGS: 39 17:01:18 -175.770302 9.678509 BFGS: 40 17:01:18 -176.839084 9.405802 BFGS: 41 17:01:18 -177.903880 9.098340 BFGS: 42 17:01:18 -178.958630 8.761220 BFGS: 43 17:01:18 -179.996349 8.859756 BFGS: 44 17:01:18 -181.014665 9.253867 BFGS: 45 17:01:18 -182.012339 9.661217 BFGS: 46 17:01:18 -182.991991 10.084796 BFGS: 47 17:01:18 -183.958023 10.523701 BFGS: 48 17:01:18 -184.915516 10.962679 BFGS: 49 17:01:18 -185.869651 11.391544 BFGS: 50 17:01:18 -186.824558 11.802214 BFGS: 51 17:01:18 -187.809724 12.256444 BFGS: 52 17:01:19 -188.883482 12.824938 BFGS: 53 17:01:19 -190.173244 13.438616 BFGS: 54 17:01:19 -191.778011 13.960381 BFGS: 55 17:01:19 -193.731083 14.260249 BFGS: 56 17:01:19 -196.247666 14.392487 BFGS: 57 17:01:19 -199.541274 14.697701 BFGS: 58 17:01:19 -203.179140 14.155895 BFGS: 59 17:01:19 -205.076449 13.518170 BFGS: 60 17:01:19 -205.969788 12.872694 BFGS: 61 17:01:19 -206.829998 12.319961 BFGS: 62 17:01:19 -207.694079 11.981514 BFGS: 63 17:01:19 -208.547278 11.739031 BFGS: 64 17:01:19 -209.318572 11.312437 BFGS: 65 17:01:19 -210.697672 11.147915 BFGS: 66 17:01:19 -211.861855 11.038080 BFGS: 67 17:01:19 -213.038174 11.133824 BFGS: 68 17:01:19 -214.311491 10.497203 BFGS: 69 17:01:19 -215.683480 10.104141 BFGS: 70 17:01:19 -216.935853 10.384032 BFGS: 71 17:01:19 -218.251744 10.487683 BFGS: 72 17:01:19 -219.585543 11.001325 BFGS: 73 17:01:19 -220.962626 11.361850 BFGS: 74 17:01:19 -222.406629 11.589265 BFGS: 75 17:01:19 -223.902832 11.800433 BFGS: 76 17:01:19 -225.453221 12.014519 BFGS: 77 17:01:19 -227.065256 12.229189 BFGS: 78 17:01:19 -228.752852 12.451565 BFGS: 79 17:01:19 -230.528057 12.680037 BFGS: 80 17:01:19 -232.409355 12.918974 BFGS: 81 17:01:20 -234.418749 13.170636 BFGS: 82 17:01:20 -236.582337 13.433376 BFGS: 83 17:01:20 -238.928347 13.714203 BFGS: 84 17:01:20 -241.482425 14.004419 BFGS: 85 17:01:20 -244.272639 14.309412 BFGS: 86 17:01:20 -247.315201 14.624775 BFGS: 87 17:01:20 -250.596327 14.956744 BFGS: 88 17:01:20 -254.010201 15.266725 BFGS: 89 17:01:20 -257.247116 15.503596 BFGS: 90 17:01:20 -260.283026 15.700618 BFGS: 91 17:01:20 -262.993975 15.820271 BFGS: 92 17:01:20 -265.462144 15.904218 BFGS: 93 17:01:20 -267.789176 15.966106 BFGS: 94 17:01:20 -270.040369 16.021531 BFGS: 95 17:01:20 -272.251693 16.066926 BFGS: 96 17:01:20 -274.441321 16.107395 BFGS: 97 17:01:20 -276.619316 16.132173 BFGS: 98 17:01:20 -278.787527 16.146467 BFGS: 99 17:01:20 -280.947094 16.144138 BFGS: 100 17:01:20 -283.099817 16.131023 BFGS: 101 17:01:20 -285.246287 16.101836 BFGS: 102 17:01:20 -287.389866 16.064084 BFGS: 103 17:01:20 -289.531763 16.017475 BFGS: 104 17:01:20 -291.678530 16.636662 BFGS: 105 17:01:20 -293.832770 18.010497 BFGS: 106 17:01:20 -296.001026 19.403389 BFGS: 107 17:01:20 -298.176505 20.806946 BFGS: 108 17:01:20 -300.345214 22.212038 BFGS: 109 17:01:20 -302.477342 23.541866 BFGS: 110 17:01:20 -304.576067 25.012326 BFGS: 111 17:01:21 -306.576922 26.193287 BFGS: 112 17:01:21 -308.545706 27.773863 BFGS: 113 17:01:21 -310.388626 28.902331 BFGS: 114 17:01:21 -312.183558 30.261903 BFGS: 115 17:01:21 -313.900143 31.368477 BFGS: 116 17:01:21 -315.587907 32.491857 BFGS: 117 17:01:21 -317.246956 33.480217 BFGS: 118 17:01:21 -318.899632 34.417913 BFGS: 119 17:01:21 -320.550064 35.277928 BFGS: 120 17:01:21 -322.205052 36.101526 BFGS: 121 17:01:21 -323.941697 36.650635 BFGS: 122 17:01:21 -325.860065 36.791615 BFGS: 123 17:01:21 -328.029509 36.460767 BFGS: 124 17:01:21 -330.466966 35.771301 BFGS: 125 17:01:21 -333.190792 34.802693 BFGS: 126 17:01:21 -336.191149 33.613936 BFGS: 127 17:01:21 -339.473146 32.340110 BFGS: 128 17:01:21 -343.023927 31.027951 BFGS: 129 17:01:21 -346.859558 29.765104 BFGS: 130 17:01:21 -350.981392 28.498780 BFGS: 131 17:01:21 -355.391272 27.256603 BFGS: 132 17:01:21 -360.024253 25.877607 BFGS: 133 17:01:21 -364.822121 22.977983 BFGS: 134 17:01:21 -369.240119 20.236569 BFGS: 135 17:01:21 -373.344422 17.760818 BFGS: 136 17:01:21 -377.083554 15.448554 BFGS: 137 17:01:22 -380.438072 14.766026 BFGS: 138 17:01:22 -383.398878 14.144066 BFGS: 139 17:01:22 -385.909433 13.406369 BFGS: 140 17:01:22 -388.056575 12.712774 BFGS: 141 17:01:22 -389.856993 12.050781 BFGS: 142 17:01:22 -391.428664 11.525994 BFGS: 143 17:01:22 -392.806741 11.001518 BFGS: 144 17:01:22 -394.096582 10.598854 BFGS: 145 17:01:22 -395.306263 10.194480 BFGS: 146 17:01:22 -396.481319 9.871709 BFGS: 147 17:01:22 -397.631024 9.569346 BFGS: 148 17:01:22 -398.768760 9.300707 BFGS: 149 17:01:22 -399.908017 9.054583 BFGS: 150 17:01:22 -401.048358 8.825669 BFGS: 151 17:01:22 -402.208973 8.636612 BFGS: 152 17:01:22 -403.375556 8.452601 BFGS: 153 17:01:22 -404.582609 8.419323 BFGS: 154 17:01:22 -405.705015 8.112380 BFGS: 155 17:01:22 -406.834723 7.938150 BFGS: 156 17:01:22 -407.918742 7.658981 BFGS: 157 17:01:22 -409.007445 7.484058 BFGS: 158 17:01:22 -410.031185 7.185915 BFGS: 159 17:01:22 -411.058118 7.008527 BFGS: 160 17:01:22 -412.003826 6.689797 BFGS: 161 17:01:22 -412.940177 6.494529 BFGS: 162 17:01:22 -413.796746 6.173159 BFGS: 163 17:01:22 -414.625221 5.945453 BFGS: 164 17:01:22 -415.387579 5.625114 BFGS: 165 17:01:22 -416.114739 5.463681 BFGS: 166 17:01:23 -416.790492 5.517200 BFGS: 167 17:01:23 -417.431951 5.715539 BFGS: 168 17:01:23 -418.034921 5.806087 BFGS: 169 17:01:23 -418.609611 6.003021 BFGS: 170 17:01:23 -419.156019 6.110922 BFGS: 171 17:01:23 -419.682316 6.296041 BFGS: 172 17:01:23 -420.189993 6.785799 BFGS: 173 17:01:23 -420.685628 7.238965 BFGS: 174 17:01:23 -421.169968 7.728764 BFGS: 175 17:01:23 -421.649332 8.177202 BFGS: 176 17:01:23 -422.124870 8.649392 BFGS: 177 17:01:23 -422.598587 9.082510 BFGS: 178 17:01:23 -423.072689 9.537317 BFGS: 179 17:01:23 -423.551189 9.945510 BFGS: 180 17:01:23 -424.034387 10.373390 BFGS: 181 17:01:23 -424.527864 10.749779 BFGS: 182 17:01:23 -425.031888 11.166957 BFGS: 183 17:01:23 -425.553809 11.571762 BFGS: 184 17:01:23 -426.093111 11.924537 BFGS: 185 17:01:23 -426.657719 12.283705 BFGS: 186 17:01:23 -427.240020 12.548689 BFGS: 187 17:01:23 -427.865326 12.923219 BFGS: 188 17:01:23 -428.490419 13.336625 BFGS: 189 17:01:23 -429.160486 13.472500 BFGS: 190 17:01:23 -429.845784 13.763962 BFGS: 191 17:01:23 -430.587790 13.760358 BFGS: 192 17:01:23 -431.308805 14.301482 BFGS: 193 17:01:23 -432.005284 15.018650 BFGS: 194 17:01:24 -432.808259 15.206854 BFGS: 195 17:01:24 -433.662032 15.269050 BFGS: 196 17:01:24 -434.548348 15.296394 BFGS: 197 17:01:24 -435.465376 15.306246 BFGS: 198 17:01:24 -436.413111 15.297290 BFGS: 199 17:01:24 -437.391125 15.276724 BFGS: 200 17:01:24 -438.398614 15.236226 BFGS: 201 17:01:24 -439.435885 15.191136 BFGS: 202 17:01:24 -440.502242 15.136326 BFGS: 203 17:01:24 -441.597398 15.074553 BFGS: 204 17:01:24 -442.721487 15.006393 BFGS: 205 17:01:24 -443.874992 14.933807 BFGS: 206 17:01:24 -445.056839 14.854973 BFGS: 207 17:01:24 -446.266774 14.773682 BFGS: 208 17:01:24 -447.505374 14.688369 BFGS: 209 17:01:24 -448.774282 14.602782 BFGS: 210 17:01:24 -450.073125 14.516681 BFGS: 211 17:01:24 -451.403041 14.430610 BFGS: 212 17:01:24 -452.763205 14.343017 BFGS: 213 17:01:24 -454.154536 14.255995 BFGS: 214 17:01:24 -455.577689 14.171560 BFGS: 215 17:01:24 -457.034088 14.085948 BFGS: 216 17:01:24 -458.524665 14.004292 BFGS: 217 17:01:24 -460.050346 13.922944 BFGS: 218 17:01:24 -461.612067 14.129374 BFGS: 219 17:01:24 -463.214061 14.482606 BFGS: 220 17:01:24 -464.853304 14.828279 BFGS: 221 17:01:25 -466.532115 15.171911 BFGS: 222 17:01:25 -468.252776 15.521307 BFGS: 223 17:01:25 -470.016267 15.859555 BFGS: 224 17:01:25 -471.823852 16.201127 BFGS: 225 17:01:25 -473.677065 16.541815 BFGS: 226 17:01:25 -475.577544 16.880387 BFGS: 227 17:01:25 -477.527738 17.203885 BFGS: 228 17:01:25 -479.530160 17.528295 BFGS: 229 17:01:25 -481.585132 17.841962 BFGS: 230 17:01:25 -483.695197 18.144219 BFGS: 231 17:01:25 -485.862796 18.429114 BFGS: 232 17:01:25 -488.090197 18.710443 BFGS: 233 17:01:25 -490.377444 18.972958 BFGS: 234 17:01:25 -492.726261 19.194006 BFGS: 235 17:01:25 -495.142529 19.367152 BFGS: 236 17:01:25 -497.630309 19.498828 BFGS: 237 17:01:25 -500.198759 19.587134 BFGS: 238 17:01:25 -502.861679 19.593462 BFGS: 239 17:01:25 -505.695617 19.565868 BFGS: 240 17:01:25 -509.069348 19.555966 BFGS: 241 17:01:25 -512.073324 19.213056 BFGS: 242 17:01:25 -515.185019 18.757473 BFGS: 243 17:01:25 -518.374170 18.187370 BFGS: 244 17:01:25 -521.614940 17.504902 BFGS: 245 17:01:26 -524.892626 16.728503 BFGS: 246 17:01:26 -528.196200 15.880454 BFGS: 247 17:01:26 -531.522252 15.075254 BFGS: 248 17:01:26 -534.861226 15.584824 BFGS: 249 17:01:26 -538.217528 16.138205 BFGS: 250 17:01:26 -541.586474 16.724357 BFGS: 251 17:01:26 -544.957870 17.317731 BFGS: 252 17:01:26 -548.320471 17.887410 BFGS: 253 17:01:26 -551.657299 18.401583 BFGS: 254 17:01:26 -554.938135 18.824185 BFGS: 255 17:01:26 -558.140053 19.116553 BFGS: 256 17:01:26 -561.229419 19.262330 BFGS: 257 17:01:26 -564.175296 19.245052 BFGS: 258 17:01:26 -566.943820 19.062305 BFGS: 259 17:01:26 -569.516940 18.737681 BFGS: 260 17:01:26 -571.879893 18.258662 BFGS: 261 17:01:26 -574.028786 17.702157 BFGS: 262 17:01:26 -575.968222 17.010483 BFGS: 263 17:01:26 -577.740509 16.317662 BFGS: 264 17:01:26 -579.375839 15.783845 BFGS: 265 17:01:26 -580.951821 15.609016 BFGS: 266 17:01:26 -582.468966 16.796641 BFGS: 267 17:01:27 -584.021216 16.804142 BFGS: 268 17:01:27 -585.591664 17.532342 BFGS: 269 17:01:27 -587.222589 18.123305 BFGS: 270 17:01:27 -588.875613 18.872372 BFGS: 271 17:01:27 -590.533068 19.675734 BFGS: 272 17:01:27 -592.176884 20.615665 BFGS: 273 17:01:27 -593.810210 21.636412 BFGS: 274 17:01:27 -595.417297 22.754146 BFGS: 275 17:01:27 -597.003778 23.868195 BFGS: 276 17:01:27 -598.542736 25.049992 BFGS: 277 17:01:27 -600.058224 25.996889 BFGS: 278 17:01:27 -601.489719 27.119939 BFGS: 279 17:01:27 -602.891491 27.627160 BFGS: 280 17:01:27 -604.205891 28.313588 BFGS: 281 17:01:27 -605.490638 28.243355 BFGS: 282 17:01:27 -606.755541 28.141213 BFGS: 283 17:01:27 -608.033371 26.956804 BFGS: 284 17:01:27 -609.403442 26.145145 BFGS: 285 17:01:27 -610.857463 28.497458 BFGS: 286 17:01:27 -612.652039 29.437578 BFGS: 287 17:01:27 -615.127135 30.643249 BFGS: 288 17:01:28 -617.252318 30.266156 BFGS: 289 17:01:28 -619.957497 29.206949 BFGS: 290 17:01:28 -622.534825 27.960100 BFGS: 291 17:01:28 -625.305032 26.419176 BFGS: 292 17:01:28 -628.174602 24.421819 BFGS: 293 17:01:28 -631.008559 22.872726 BFGS: 294 17:01:28 -633.810682 22.935100 BFGS: 295 17:01:28 -636.392336 22.998319 BFGS: 296 17:01:28 -638.173562 22.867857 BFGS: 297 17:01:28 -639.448424 22.487523 BFGS: 298 17:01:28 -640.350224 22.419561 BFGS: 299 17:01:28 -641.318488 22.166279 BFGS: 300 17:01:28 -642.418711 22.252657 BFGS: 301 17:01:28 -643.873313 22.578503 BFGS: 302 17:01:28 -645.275208 22.922697 BFGS: 303 17:01:29 -646.648657 23.385976 BFGS: 304 17:01:29 -647.984390 24.001487 BFGS: 305 17:01:29 -649.298995 24.868371 BFGS: 306 17:01:29 -650.627225 26.121931 BFGS: 307 17:01:29 -652.041121 27.932938 BFGS: 308 17:01:29 -653.563429 30.211542 BFGS: 309 17:01:29 -655.449621 32.752968 BFGS: 310 17:01:29 -656.888851 34.108289 BFGS: 311 17:01:29 -658.151656 34.862063 BFGS: 312 17:01:29 -659.348963 35.268340 BFGS: 313 17:01:29 -660.519502 35.459744 BFGS: 314 17:01:29 -661.676856 35.487865 BFGS: 315 17:01:30 -662.823172 35.379446 BFGS: 316 17:01:30 -663.954502 35.140621 BFGS: 317 17:01:30 -665.070939 34.792843 BFGS: 318 17:01:30 -666.168674 34.341722 BFGS: 319 17:01:30 -667.248602 33.802719 BFGS: 320 17:01:30 -668.305744 33.183981 BFGS: 321 17:01:30 -669.344340 32.502015 BFGS: 322 17:01:30 -670.363539 31.772780 BFGS: 323 17:01:30 -671.365121 30.994069 BFGS: 324 17:01:30 -672.351719 30.189439 BFGS: 325 17:01:30 -673.322246 29.329668 BFGS: 326 17:01:30 -674.283063 28.458274 BFGS: 327 17:01:30 -675.227613 27.494418 BFGS: 328 17:01:30 -676.167631 26.543114 BFGS: 329 17:01:30 -677.088599 25.420945 BFGS: 330 17:01:31 -678.013785 24.365093 BFGS: 331 17:01:31 -678.907356 22.995368 BFGS: 332 17:01:31 -679.825008 21.800677 BFGS: 333 17:01:31 -680.698071 20.048687 BFGS: 334 17:01:31 -681.615485 18.537876 BFGS: 335 17:01:31 -682.495392 17.987443 BFGS: 336 17:01:31 -683.442531 16.926071 BFGS: 337 17:01:31 -684.405765 15.789030 BFGS: 338 17:01:31 -685.570726 13.479084 BFGS: 339 17:01:31 -686.855427 10.612322 BFGS: 340 17:01:31 -687.609111 10.132125 BFGS: 341 17:01:31 -688.205601 9.858221 BFGS: 342 17:01:31 -688.801068 9.500885 BFGS: 343 17:01:31 -689.338656 9.014908 BFGS: 344 17:01:31 -689.857811 8.570548 BFGS: 345 17:01:31 -690.331547 8.075136 BFGS: 346 17:01:31 -690.773884 7.621786 BFGS: 347 17:01:32 -691.174522 7.154887 BFGS: 348 17:01:32 -691.540026 6.719636 BFGS: 349 17:01:32 -691.866899 6.287101 BFGS: 350 17:01:32 -692.157467 5.888042 BFGS: 351 17:01:32 -692.412919 5.504226 BFGS: 352 17:01:32 -692.637332 5.356194 BFGS: 353 17:01:32 -692.833665 5.357482 BFGS: 354 17:01:32 -693.006300 5.394937 BFGS: 355 17:01:32 -693.159472 5.471998 BFGS: 356 17:01:32 -693.298350 5.576377 BFGS: 357 17:01:32 -693.427322 5.702585 BFGS: 358 17:01:32 -693.551141 5.846542 BFGS: 359 17:01:32 -693.672979 6.007861 BFGS: 360 17:01:32 -693.795919 6.181206 BFGS: 361 17:01:32 -693.921789 6.366010 BFGS: 362 17:01:32 -694.053073 6.562377 BFGS: 363 17:01:32 -694.190123 6.767306 BFGS: 364 17:01:32 -694.334625 6.980136 BFGS: 365 17:01:32 -694.484746 7.197132 BFGS: 366 17:01:33 -694.640473 7.418106 BFGS: 367 17:01:33 -694.802218 7.643428 BFGS: 368 17:01:33 -694.968732 7.870011 BFGS: 369 17:01:33 -695.140016 8.094807 BFGS: 370 17:01:33 -695.315631 8.316034 BFGS: 371 17:01:33 -695.498786 8.533599 BFGS: 372 17:01:33 -695.690228 8.747890 BFGS: 373 17:01:33 -695.892736 8.959336 BFGS: 374 17:01:33 -696.106681 9.166858 BFGS: 375 17:01:33 -696.334034 9.367355 BFGS: 376 17:01:33 -696.574479 9.551249 BFGS: 377 17:01:33 -696.827148 9.721216 BFGS: 378 17:01:33 -697.090901 9.869731 BFGS: 379 17:01:33 -697.363665 9.995430 BFGS: 380 17:01:33 -697.641655 10.090467 BFGS: 381 17:01:33 -697.923367 10.153155 BFGS: 382 17:01:33 -698.210845 10.179038 BFGS: 383 17:01:33 -698.503921 10.153555 BFGS: 384 17:01:33 -698.804190 10.070414 BFGS: 385 17:01:34 -699.111798 9.918859 BFGS: 386 17:01:34 -699.435216 9.680290 BFGS: 387 17:01:34 -699.779878 9.453281 BFGS: 388 17:01:34 -700.170064 9.295235 BFGS: 389 17:01:34 -700.561266 8.721025 BFGS: 390 17:01:34 -701.027239 8.006896 BFGS: 391 17:01:34 -701.594863 6.866456 BFGS: 392 17:01:34 -701.940041 6.656523 BFGS: 393 17:01:34 -702.257486 6.565438 BFGS: 394 17:01:34 -702.573981 6.504746 BFGS: 395 17:01:34 -702.892733 6.474370 BFGS: 396 17:01:34 -703.217957 6.454171 BFGS: 397 17:01:34 -703.547218 6.459263 BFGS: 398 17:01:34 -703.881236 6.474451 BFGS: 399 17:01:34 -704.217836 6.509419 BFGS: 400 17:01:34 -704.556427 6.557127 BFGS: 401 17:01:34 -704.895257 6.621313 BFGS: 402 17:01:35 -705.234186 6.695692 BFGS: 403 17:01:35 -705.573005 6.784475 BFGS: 404 17:01:35 -705.912128 6.872603 BFGS: 405 17:01:35 -706.250218 6.974936 BFGS: 406 17:01:35 -706.587813 7.075034 BFGS: 407 17:01:35 -706.923331 7.183793 BFGS: 408 17:01:35 -707.258755 7.560509 BFGS: 409 17:01:35 -707.591322 8.107566 BFGS: 410 17:01:35 -707.922955 8.656033 BFGS: 411 17:01:35 -708.250234 9.222368 BFGS: 412 17:01:35 -708.577033 9.785050 BFGS: 413 17:01:36 -708.900022 10.352267 BFGS: 414 17:01:36 -709.220054 10.921438 BFGS: 415 17:01:36 -709.536211 11.491530 BFGS: 416 17:01:36 -709.847848 12.062557 BFGS: 417 17:01:36 -710.155726 12.635480 BFGS: 418 17:01:36 -710.458971 13.198795 BFGS: 419 17:01:36 -710.757748 13.760650 BFGS: 420 17:01:36 -711.050450 14.312045 BFGS: 421 17:01:36 -711.339332 14.863006 BFGS: 422 17:01:36 -711.623398 15.392181 BFGS: 423 17:01:36 -711.902633 15.921068 BFGS: 424 17:01:36 -712.177141 16.427686 BFGS: 425 17:01:36 -712.448132 16.947708 BFGS: 426 17:01:36 -712.715326 17.633466 BFGS: 427 17:01:36 -712.980130 18.308134 BFGS: 428 17:01:36 -713.242609 18.965206 BFGS: 429 17:01:36 -713.504561 19.615624 BFGS: 430 17:01:36 -713.766149 20.240201 BFGS: 431 17:01:37 -714.030173 20.851883 BFGS: 432 17:01:37 -714.297237 21.425208 BFGS: 433 17:01:37 -714.570583 21.991712 BFGS: 434 17:01:37 -714.847752 22.481816 BFGS: 435 17:01:37 -715.140282 22.996127 BFGS: 436 17:01:37 -715.430588 23.382609 BFGS: 437 17:01:37 -715.746262 23.820008 BFGS: 438 17:01:37 -716.061975 24.099380 BFGS: 439 17:01:37 -716.412924 24.372058 BFGS: 440 17:01:37 -716.776901 24.509567 BFGS: 441 17:01:37 -717.183474 24.547241 BFGS: 442 17:01:37 -717.600898 24.461660 BFGS: 443 17:01:37 -718.047037 24.224779 BFGS: 444 17:01:37 -718.495105 23.929249 BFGS: 445 17:01:37 -718.967267 23.496847 BFGS: 446 17:01:37 -719.426762 23.153708 BFGS: 447 17:01:37 -719.919157 22.738444 BFGS: 448 17:01:37 -720.411162 22.516440 BFGS: 449 17:01:38 -720.924505 22.253203 BFGS: 450 17:01:38 -721.441166 22.163097 BFGS: 451 17:01:38 -721.977577 22.024214 BFGS: 452 17:01:38 -722.499159 21.998100 BFGS: 453 17:01:38 -723.018594 21.919121 BFGS: 454 17:01:38 -723.523691 21.889279 BFGS: 455 17:01:38 -724.018318 21.803219 BFGS: 456 17:01:38 -724.501897 21.724469 BFGS: 457 17:01:38 -724.978019 21.608730 BFGS: 458 17:01:38 -725.455178 21.445929 BFGS: 459 17:01:38 -725.952428 21.302633 BFGS: 460 17:01:38 -726.478149 21.089092 BFGS: 461 17:01:38 -727.036440 20.883036 BFGS: 462 17:01:38 -727.627807 20.596010 BFGS: 463 17:01:38 -728.255935 20.343064 BFGS: 464 17:01:38 -728.931102 19.908501 BFGS: 465 17:01:38 -729.636269 19.607306 BFGS: 466 17:01:38 -730.409103 18.970184 BFGS: 467 17:01:38 -731.154345 18.707437 BFGS: 468 17:01:39 -732.030872 17.917214 BFGS: 469 17:01:39 -732.889983 18.077635 BFGS: 470 17:01:39 -733.632063 17.788736 BFGS: 471 17:01:39 -734.180606 18.848010 BFGS: 472 17:01:39 -734.653926 18.674512 BFGS: 473 17:01:39 -734.947403 19.596526 BFGS: 474 17:01:39 -735.373953 19.674331 BFGS: 475 17:01:39 -735.946381 20.473402 BFGS: 476 17:01:39 -737.053473 20.983653 BFGS: 477 17:01:39 -738.625954 22.005257 BFGS: 478 17:01:39 -740.384248 22.548522 BFGS: 479 17:01:39 -742.238658 22.482055 BFGS: 480 17:01:39 -744.082942 20.808508 BFGS: 481 17:01:39 -745.366158 18.499415 BFGS: 482 17:01:39 -746.552750 15.755210 BFGS: 483 17:01:39 -747.794558 12.526843 BFGS: 484 17:01:39 -748.979969 9.060832 BFGS: 485 17:01:39 -749.898142 7.522084 BFGS: 486 17:01:39 -750.390346 5.992352 BFGS: 487 17:01:40 -750.672588 4.487355 BFGS: 488 17:01:40 -750.960593 5.245846 BFGS: 489 17:01:40 -751.201893 5.418600 BFGS: 490 17:01:40 -751.447725 5.657365 BFGS: 491 17:01:40 -751.697227 5.634854 BFGS: 492 17:01:40 -751.942269 5.715207 BFGS: 493 17:01:40 -752.185703 5.593002 BFGS: 494 17:01:40 -752.419186 5.571684 BFGS: 495 17:01:40 -752.643451 5.386336 BFGS: 496 17:01:40 -752.852348 5.273474 BFGS: 497 17:01:40 -753.044250 5.020715 BFGS: 498 17:01:40 -753.214212 4.812483 BFGS: 499 17:01:40 -753.360190 4.455008 BFGS: 500 17:01:40 -753.480660 4.123312 BFGS: 501 17:01:40 -753.586853 4.148320 BFGS: 502 17:01:40 -753.669426 4.523836 BFGS: 503 17:01:40 -753.808003 4.658326 BFGS: 504 17:01:40 -753.959185 4.816833 BFGS: 505 17:01:40 -754.108071 4.003033 BFGS: 506 17:01:41 -754.292172 3.446408 BFGS: 507 17:01:41 -754.512076 3.470761 BFGS: 508 17:01:41 -754.764555 3.430080 BFGS: 509 17:01:41 -754.957080 2.972078 BFGS: 510 17:01:41 -755.166347 2.032306 BFGS: 511 17:01:41 -755.293115 1.107131 BFGS: 512 17:01:41 -755.348009 0.685510 BFGS: 513 17:01:41 -755.360167 0.667545 BFGS: 514 17:01:41 -755.365722 0.680536 BFGS: 515 17:01:41 -755.369413 0.570592 BFGS: 516 17:01:41 -755.372481 0.521533 BFGS: 517 17:01:41 -755.374319 0.456633 BFGS: 518 17:01:41 -755.375619 0.495706 BFGS: 519 17:01:41 -755.376461 0.537951 BFGS: 520 17:01:41 -755.377103 0.565764 BFGS: 521 17:01:41 -755.377597 0.587802 BFGS: 522 17:01:41 -755.377940 0.600929 BFGS: 523 17:01:41 -755.378167 0.604634 BFGS: 524 17:01:41 -755.378298 0.604039 BFGS: 525 17:01:41 -755.378370 0.602949 BFGS: 526 17:01:42 -755.378408 0.602934 BFGS: 527 17:01:42 -755.378429 0.604059 BFGS: 528 17:01:42 -755.378441 0.605799 BFGS: 529 17:01:42 -755.378449 0.607684 BFGS: 530 17:01:42 -755.378452 0.608937 BFGS: 531 17:01:42 -755.378454 0.609740 BFGS: 532 17:01:42 -755.378455 0.610012 BFGS: 533 17:01:42 -755.378455 0.610154 BFGS: 534 17:01:42 -755.378455 0.610128 BFGS: 535 17:01:42 -755.378456 0.609940 BFGS: 536 17:01:42 -755.378456 0.609785 BFGS: 537 17:01:42 -755.378457 0.609371 BFGS: 538 17:01:42 -755.378460 0.608775 BFGS: 539 17:01:42 -755.378467 0.607731 BFGS: 540 17:01:42 -755.378485 0.606043 BFGS: 541 17:01:42 -755.378532 0.603205 BFGS: 542 17:01:42 -755.378655 0.598423 BFGS: 543 17:01:42 -755.378975 0.590169 BFGS: 544 17:01:42 -755.379802 0.575689 BFGS: 545 17:01:43 -755.381886 0.550140 BFGS: 546 17:01:43 -755.386838 0.561339 BFGS: 547 17:01:43 -755.397079 0.747577 BFGS: 548 17:01:43 -755.412682 0.809432 BFGS: 549 17:01:43 -755.424718 0.543498 BFGS: 550 17:01:43 -755.429491 0.130488 BFGS: 551 17:01:43 -755.429922 0.016770 BFGS: 552 17:01:43 -755.429938 0.006182 BFGS: 553 17:01:43 -755.429938 0.000691 BFGS: 554 17:01:43 -755.429938 0.000300 BFGS: 555 17:01:43 -755.429938 0.000077 BFGS: 556 17:01:43 -755.429938 0.000008 BFGS: 557 17:01:43 -755.429938 0.000001 BFGS: 558 17:01:43 -755.429938 0.000000 BFGS: 559 17:01:43 -755.429938 0.000000 BFGS: 560 17:01:43 -755.429938 0.000000 BFGS: 561 17:01:43 -755.429938 0.000000 BFGS: 562 17:01:43 -755.429938 0.000000 BFGS: 563 17:01:43 -755.429938 0.000000 Minimization converged after 563 steps. Maximum force component: 7.074210818427529e-09 eV/Angstrom Maximum stress component: 3.204362714226015e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.66207849 0.65100033 0.52373182] [0.83792151 0.34899967 0.02373182] [0.33792151 0.15100033 0.97626818] [0.16207849 0.84899967 0.47626818] [0.16729657 0.02990098 0.75 ] [0.33270343 0.97009902 0.25 ] [0.83270343 0.52990098 0.75 ] [0.66729657 0.47009902 0.25 ] [0.33123595 0.33105936 0.25 ] [0.16876405 0.66894064 0.75 ] [0.66876405 0.83105936 0.25 ] [0.83123595 0.16894064 0.75 ] [0.16207849 0.84899967 0.02373182] [0.33792151 0.15100033 0.52373182] [0.83792151 0.34899967 0.47626818] [0.66207849 0.65100033 0.97626818] [0.96782579 0.61681874 0.25 ] [0.53217421 0.38318126 0.75 ] [0.03217421 0.11681874 0.25 ] [0.46782579 0.88318126 0.75 ] [0.36840677 0.63076553 0.25 ] [0.13159323 0.36923447 0.75 ] [0.63159323 0.13076553 0.25 ] [0.86840677 0.86923447 0.75 ]] cellpar = Cell([5.094434645067097, 5.569211167811308, 2.8749702505033716]) forces = [[-3.36931265e-09 -7.59608515e-10 -1.15602118e-09] [ 3.36931265e-09 7.59608515e-10 -1.15602118e-09] [ 3.36931265e-09 -7.59608515e-10 1.15602118e-09] [-3.36931265e-09 7.59608515e-10 1.15602118e-09] [-1.11213437e-09 -1.32909060e-09 -2.08740205e-09] [ 1.11213437e-09 1.32909060e-09 -2.08740205e-09] [ 1.11213437e-09 -1.32909060e-09 2.08740205e-09] [-1.11213437e-09 1.32909060e-09 2.08740205e-09] [-2.18584217e-10 -7.19183276e-10 -1.97400260e-09] [ 2.18584217e-10 7.19183276e-10 -1.97400260e-09] [ 2.18584217e-10 -7.19183276e-10 1.97400260e-09] [-2.18584217e-10 7.19183276e-10 1.97400260e-09] [-3.98697044e-09 -2.29037690e-09 -1.39889685e-09] [ 3.98697044e-09 2.29037690e-09 -1.39889685e-09] [ 3.98697044e-09 -2.29037690e-09 1.39889685e-09] [-3.98697044e-09 2.29037690e-09 1.39889685e-09] [ 9.08455460e-11 1.88966338e-09 6.08257680e-09] [-9.08455460e-11 -1.88966338e-09 6.08257680e-09] [-9.08455460e-11 1.88966338e-09 -6.08257680e-09] [ 9.08455460e-11 -1.88966338e-09 -6.08257680e-09] [ 7.07421082e-09 1.72695565e-09 -6.85117194e-11] [-7.07421082e-09 -1.72695565e-09 -6.85117194e-11] [-7.07421082e-09 1.72695565e-09 6.85117194e-11] [ 7.07421082e-09 -1.72695565e-09 6.85117194e-11]] stress = [3.20436271e-10 1.69886801e-11 6.54294373e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -31.476247424660787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_19_4a_2a, while relaxed is A2B_oP24_62_2cd_2c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.