element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 11:23:49 -488.840049 1.6907 BFGS: 1 11:23:49 -489.377738 1.0235 BFGS: 2 11:23:49 -489.701139 0.4071 BFGS: 3 11:23:49 -489.745617 0.3359 BFGS: 4 11:23:49 -489.760800 0.3462 BFGS: 5 11:23:49 -489.771232 0.3429 BFGS: 6 11:23:49 -489.793560 0.3284 BFGS: 7 11:23:50 -489.811268 0.3115 BFGS: 8 11:23:50 -489.825710 0.2949 BFGS: 9 11:23:50 -489.838297 0.2793 BFGS: 10 11:23:50 -489.855371 0.2558 BFGS: 11 11:23:50 -489.865021 0.3005 BFGS: 12 11:23:50 -489.881566 0.3009 BFGS: 13 11:23:50 -489.896997 0.2629 BFGS: 14 11:23:50 -489.909333 0.1952 BFGS: 15 11:23:50 -489.917852 0.1197 BFGS: 16 11:23:50 -489.920774 0.0914 BFGS: 17 11:23:50 -489.921621 0.0857 BFGS: 18 11:23:50 -489.923602 0.0703 BFGS: 19 11:23:51 -489.924865 0.0619 BFGS: 20 11:23:51 -489.926443 0.0486 BFGS: 21 11:23:51 -489.927126 0.0422 BFGS: 22 11:23:51 -489.927725 0.0470 BFGS: 23 11:23:51 -489.927921 0.0486 BFGS: 24 11:23:51 -489.928295 0.0485 BFGS: 25 11:23:51 -489.928899 0.0466 BFGS: 26 11:23:51 -489.930195 0.0605 BFGS: 27 11:23:51 -489.931634 0.0762 BFGS: 28 11:23:51 -489.933948 0.0861 BFGS: 29 11:23:52 -489.934560 0.0843 BFGS: 30 11:23:52 -489.937697 0.0695 BFGS: 31 11:23:52 -489.938943 0.0459 BFGS: 32 11:23:52 -489.940134 0.0343 BFGS: 33 11:23:52 -489.940219 0.0159 BFGS: 34 11:23:52 -489.944701 0.0030 BFGS: 35 11:23:52 -489.944707 0.0007 BFGS: 36 11:23:53 -489.944698 0.0001 BFGS: 37 11:23:53 -489.944709 0.0000 BFGS: 38 11:23:53 -489.944698 0.0000 BFGS: 39 11:23:53 -489.944707 0.0000 BFGS: 40 11:23:53 -489.944700 0.0000 BFGS: 41 11:23:54 -489.944702 0.0000 BFGS: 42 11:23:54 -489.944705 0.0000 BFGS: 43 11:23:54 -489.944411 0.0001 BFGS: 44 11:23:54 -489.944698 0.0001 BFGS: 45 11:23:54 -489.944699 0.0001 BFGS: 46 11:23:54 -489.944712 0.0000 BFGS: 47 11:23:54 -489.944698 0.0000 BFGS: 48 11:23:54 -489.944410 0.0001 BFGS: 49 11:23:54 -489.944688 0.0000 BFGS: 50 11:23:54 -489.944692 0.0000 BFGS: 51 11:23:54 -489.944697 0.0000 BFGS: 52 11:23:55 -489.944699 0.0000 BFGS: 53 11:23:55 -489.944698 0.0000 BFGS: 54 11:23:55 -489.944701 0.0000 BFGS: 55 11:23:55 -489.944701 0.0000 BFGS: 56 11:23:55 -489.944706 0.0000 BFGS: 57 11:23:55 -489.944410 0.0001 BFGS: 58 11:23:55 -489.944405 0.0001 BFGS: 59 11:23:55 -489.944698 0.0000 BFGS: 60 11:23:55 -489.944706 0.0000 BFGS: 61 11:23:55 -489.944698 0.0000 BFGS: 62 11:23:55 -489.944708 0.0000 BFGS: 63 11:23:55 -489.944706 0.0000 BFGS: 64 11:23:56 -489.944705 0.0000 BFGS: 65 11:23:56 -489.944706 0.0000 BFGS: 66 11:23:56 -489.944705 0.0000 BFGS: 67 11:23:56 -489.944705 0.0000 BFGS: 68 11:23:56 -489.944706 0.0000 BFGS: 69 11:23:56 -489.944411 0.0001 BFGS: 70 11:23:56 -489.944691 0.0000 BFGS: 71 11:23:57 -489.944699 0.0000 BFGS: 72 11:23:57 -489.944711 0.0000 BFGS: 73 11:23:57 -489.944411 0.0001 BFGS: 74 11:23:57 -489.944413 0.0001 BFGS: 75 11:23:57 -489.944412 0.0001 BFGS: 76 11:23:57 -489.944707 0.0000 BFGS: 77 11:23:57 -489.944705 0.0000 BFGS: 78 11:23:57 -489.944415 0.0001 BFGS: 79 11:23:57 -489.944702 0.0000 BFGS: 80 11:23:57 -489.944709 0.0000 BFGS: 81 11:23:57 -489.944418 0.0001 BFGS: 82 11:23:58 -489.944708 0.0000 BFGS: 83 11:23:58 -489.944707 0.0000 BFGS: 84 11:23:58 -489.944701 0.0000 BFGS: 85 11:23:58 -489.944701 0.0000 BFGS: 86 11:23:58 -489.944708 0.0000 BFGS: 87 11:23:58 -489.944705 0.0000 BFGS: 88 11:23:58 -489.944705 0.0000 BFGS: 89 11:23:58 -489.944705 0.0000 BFGS: 90 11:23:58 -489.944704 0.0000 BFGS: 91 11:23:58 -489.944702 0.0000 BFGS: 92 11:23:59 -489.944704 0.0000 BFGS: 93 11:23:59 -489.944705 0.0000 BFGS: 94 11:23:59 -489.944704 0.0000 BFGS: 95 11:23:59 -489.944704 0.0000 BFGS: 96 11:23:59 -489.944704 0.0000 BFGS: 97 11:23:59 -489.944703 0.0000 BFGS: 98 11:23:59 -489.944705 0.0000 BFGS: 99 11:23:59 -489.944704 0.0000 BFGS: 100 11:23:59 -489.944704 0.0000 BFGS: 101 11:23:59 -489.944705 0.0000 BFGS: 102 11:23:59 -489.944414 0.0001 BFGS: 103 11:23:59 -489.944703 0.0000 BFGS: 104 11:23:59 -489.944703 0.0000 BFGS: 105 11:24:00 -489.944704 0.0000 BFGS: 106 11:24:00 -489.944704 0.0000 BFGS: 107 11:24:00 -489.944415 0.0001 BFGS: 108 11:24:00 -489.944702 0.0000 BFGS: 109 11:24:00 -489.944704 0.0000 BFGS: 110 11:24:00 -489.944703 0.0000 BFGS: 111 11:24:00 -489.944704 0.0000 BFGS: 112 11:24:00 -489.944414 0.0001 BFGS: 113 11:24:01 -489.944705 0.0000 BFGS: 114 11:24:01 -489.944704 0.0000 BFGS: 115 11:24:01 -489.944413 0.0001 BFGS: 116 11:24:01 -489.944702 0.0000 BFGS: 117 11:24:01 -489.944704 0.0000 BFGS: 118 11:24:01 -489.944703 0.0000 BFGS: 119 11:24:01 -489.944413 0.0001 BFGS: 120 11:24:01 -489.944703 0.0000 BFGS: 121 11:24:01 -489.944704 0.0000 BFGS: 122 11:24:01 -489.944703 0.0000 BFGS: 123 11:24:02 -489.944703 0.0000 BFGS: 124 11:24:02 -489.944704 0.0000 BFGS: 125 11:24:02 -489.944703 0.0000 BFGS: 126 11:24:02 -489.944703 0.0000 BFGS: 127 11:24:02 -489.944704 0.0000 BFGS: 128 11:24:02 -489.944705 0.0000 BFGS: 129 11:24:02 -489.944704 0.0000 BFGS: 130 11:24:02 -489.944705 0.0000 BFGS: 131 11:24:02 -489.944704 0.0000 BFGS: 132 11:24:02 -489.944704 0.0000 BFGS: 133 11:24:02 -489.944704 0.0000 BFGS: 134 11:24:02 -489.944705 0.0000 BFGS: 135 11:24:02 -489.944414 0.0001 BFGS: 136 11:24:03 -489.944704 0.0000 BFGS: 137 11:24:03 -489.944702 0.0000 BFGS: 138 11:24:03 -489.944704 0.0000 BFGS: 139 11:24:03 -489.944704 0.0000 BFGS: 140 11:24:03 -489.944705 0.0000 BFGS: 141 11:24:03 -489.944704 0.0000 BFGS: 142 11:24:03 -489.944414 0.0001 BFGS: 143 11:24:03 -489.944705 0.0000 BFGS: 144 11:24:03 -489.944704 0.0000 BFGS: 145 11:24:03 -489.944702 0.0000 BFGS: 146 11:24:03 -489.944706 0.0000 BFGS: 147 11:24:03 -489.944704 0.0000 BFGS: 148 11:24:03 -489.944705 0.0000 BFGS: 149 11:24:04 -489.944701 0.0000 BFGS: 150 11:24:04 -489.944706 0.0000 BFGS: 151 11:24:04 -489.944704 0.0000 BFGS: 152 11:24:04 -489.944704 0.0000 BFGS: 153 11:24:04 -489.944704 0.0000 BFGS: 154 11:24:04 -489.944415 0.0001 BFGS: 155 11:24:04 -489.944414 0.0001 BFGS: 156 11:24:04 -489.944703 0.0000 BFGS: 157 11:24:04 -489.944703 0.0000 BFGS: 158 11:24:04 -489.944704 0.0000 BFGS: 159 11:24:04 -489.944704 0.0000 BFGS: 160 11:24:05 -489.944706 0.0000 BFGS: 161 11:24:05 -489.944704 0.0000 BFGS: 162 11:24:05 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0.0000 BFGS: 189 11:24:07 -489.944705 0.0000 BFGS: 190 11:24:07 -489.944703 0.0000 BFGS: 191 11:24:07 -489.944704 0.0000 BFGS: 192 11:24:07 -489.944703 0.0000 BFGS: 193 11:24:07 -489.944704 0.0000 BFGS: 194 11:24:07 -489.944703 0.0000 BFGS: 195 11:24:07 -489.944415 0.0001 BFGS: 196 11:24:08 -489.944704 0.0000 BFGS: 197 11:24:08 -489.944704 0.0000 BFGS: 198 11:24:08 -489.944703 0.0000 BFGS: 199 11:24:08 -489.944415 0.0001 BFGS: 200 11:24:09 -489.944704 0.0000 BFGS: 201 11:24:09 -489.944413 0.0001 BFGS: 202 11:24:09 -489.944703 0.0000 BFGS: 203 11:24:09 -489.944704 0.0000 BFGS: 204 11:24:09 -489.944703 0.0000 BFGS: 205 11:24:09 -489.944414 0.0001 BFGS: 206 11:24:10 -489.944704 0.0000 BFGS: 207 11:24:10 -489.944703 0.0000 BFGS: 208 11:24:10 -489.944413 0.0001 BFGS: 209 11:24:10 -489.944704 0.0000 BFGS: 210 11:24:10 -489.944705 0.0000 BFGS: 211 11:24:10 -489.944704 0.0000 BFGS: 212 11:24:10 -489.944704 0.0000 BFGS: 213 11:24:11 -489.944703 0.0000 BFGS: 214 11:24:11 -489.944704 0.0000 BFGS: 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0.0000 BFGS: 268 11:24:17 -489.944703 0.0000 BFGS: 269 11:24:17 -489.944704 0.0000 BFGS: 270 11:24:17 -489.944703 0.0000 BFGS: 271 11:24:17 -489.944705 0.0000 BFGS: 272 11:24:17 -489.944703 0.0000 BFGS: 273 11:24:17 -489.944704 0.0000 BFGS: 274 11:24:18 -489.944703 0.0000 BFGS: 275 11:24:18 -489.944705 0.0000 BFGS: 276 11:24:18 -489.944703 0.0000 BFGS: 277 11:24:18 -489.944704 0.0000 BFGS: 278 11:24:18 -489.944703 0.0000 BFGS: 279 11:24:18 -489.944705 0.0000 BFGS: 280 11:24:18 -489.944414 0.0001 BFGS: 281 11:24:18 -489.944704 0.0000 BFGS: 282 11:24:18 -489.944704 0.0000 BFGS: 283 11:24:19 -489.944703 0.0000 BFGS: 284 11:24:19 -489.944704 0.0000 BFGS: 285 11:24:19 -489.944703 0.0000 BFGS: 286 11:24:19 -489.944705 0.0000 BFGS: 287 11:24:19 -489.944703 0.0000 BFGS: 288 11:24:19 -489.944705 0.0000 BFGS: 289 11:24:19 -489.944703 0.0000 BFGS: 290 11:24:19 -489.944415 0.0001 BFGS: 291 11:24:19 -489.944704 0.0000 BFGS: 292 11:24:19 -489.944704 0.0000 BFGS: 293 11:24:20 -489.944704 0.0000 BFGS: 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0.0000 BFGS: 347 11:24:27 -489.944704 0.0000 BFGS: 348 11:24:27 -489.944704 0.0000 BFGS: 349 11:24:27 -489.944705 0.0000 BFGS: 350 11:24:27 -489.944704 0.0000 BFGS: 351 11:24:27 -489.944705 0.0000 BFGS: 352 11:24:28 -489.944415 0.0001 BFGS: 353 11:24:28 -489.944705 0.0000 BFGS: 354 11:24:28 -489.944414 0.0001 BFGS: 355 11:24:28 -489.944705 0.0000 BFGS: 356 11:24:28 -489.944705 0.0000 BFGS: 357 11:24:28 -489.944704 0.0000 BFGS: 358 11:24:28 -489.944705 0.0000 BFGS: 359 11:24:29 -489.944705 0.0000 BFGS: 360 11:24:29 -489.944415 0.0001 BFGS: 361 11:24:29 -489.944416 0.0001 BFGS: 362 11:24:29 -489.944704 0.0000 BFGS: 363 11:24:29 -489.944705 0.0000 BFGS: 364 11:24:29 -489.944705 0.0000 BFGS: 365 11:24:29 -489.944705 0.0000 BFGS: 366 11:24:29 -489.944704 0.0000 BFGS: 367 11:24:29 -489.944705 0.0000 BFGS: 368 11:24:29 -489.944705 0.0000 BFGS: 369 11:24:29 -489.944414 0.0001 BFGS: 370 11:24:29 -489.944705 0.0000 BFGS: 371 11:24:30 -489.944705 0.0000 BFGS: 372 11:24:30 -489.944705 0.0000 BFGS: 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0.0001 BFGS: 9752 11:28:09 -489.944699 0.0000 BFGS: 9753 11:28:09 -489.944702 0.0000 BFGS: 9754 11:28:09 -489.944703 0.0000 BFGS: 9755 11:28:09 -489.944703 0.0000 BFGS: 9756 11:28:09 -489.944703 0.0000 BFGS: 9757 11:28:09 -489.944703 0.0000 BFGS: 9758 11:28:09 -489.944410 0.0001 BFGS: 9759 11:28:09 -489.944702 0.0000 BFGS: 9760 11:28:09 -489.944702 0.0000 BFGS: 9761 11:28:09 -489.944703 0.0000 BFGS: 9762 11:28:09 -489.944701 0.0000 BFGS: 9763 11:28:10 -489.944702 0.0000 BFGS: 9764 11:28:10 -489.944703 0.0000 BFGS: 9765 11:28:10 -489.944703 0.0000 BFGS: 9766 11:28:10 -489.944701 0.0000 BFGS: 9767 11:28:10 -489.944704 0.0000 BFGS: 9768 11:28:10 -489.944703 0.0000 BFGS: 9769 11:28:10 -489.944702 0.0000 BFGS: 9770 11:28:10 -489.944699 0.0000 BFGS: 9771 11:28:10 -489.944411 0.0001 BFGS: 9772 11:28:10 -489.944698 0.0000 BFGS: 9773 11:28:10 -489.944702 0.0000 BFGS: 9774 11:28:10 -489.944411 0.0001 BFGS: 9775 11:28:10 -489.944698 0.0000 BFGS: 9776 11:28:10 -489.944702 0.0000 BFGS: 9777 11:28:10 -489.944699 0.0000 BFGS: 9778 11:28:10 -489.944702 0.0000 BFGS: 9779 11:28:10 -489.944703 0.0000 BFGS: 9780 11:28:10 -489.944699 0.0000 BFGS: 9781 11:28:10 -489.944704 0.0000 BFGS: 9782 11:28:10 -489.944699 0.0000 BFGS: 9783 11:28:10 -489.944702 0.0000 BFGS: 9784 11:28:10 -489.944702 0.0000 BFGS: 9785 11:28:10 -489.944701 0.0000 BFGS: 9786 11:28:10 -489.944412 0.0001 BFGS: 9787 11:28:10 -489.944699 0.0000 BFGS: 9788 11:28:10 -489.944702 0.0000 BFGS: 9789 11:28:10 -489.944411 0.0001 BFGS: 9790 11:28:10 -489.944699 0.0000 BFGS: 9791 11:28:10 -489.944702 0.0000 BFGS: 9792 11:28:10 -489.944699 0.0000 BFGS: 9793 11:28:10 -489.944702 0.0000 BFGS: 9794 11:28:10 -489.944413 0.0001 BFGS: 9795 11:28:10 -489.944409 0.0001 BFGS: 9796 11:28:10 -489.944702 0.0000 BFGS: 9797 11:28:10 -489.944702 0.0000 BFGS: 9798 11:28:10 -489.944699 0.0000 BFGS: 9799 11:28:10 -489.944702 0.0000 BFGS: 9800 11:28:10 -489.944703 0.0000 BFGS: 9801 11:28:10 -489.944699 0.0000 BFGS: 9802 11:28:10 -489.944702 0.0000 BFGS: 9803 11:28:10 -489.944413 0.0001 BFGS: 9804 11:28:10 -489.944699 0.0000 BFGS: 9805 11:28:10 -489.944702 0.0000 BFGS: 9806 11:28:10 -489.944702 0.0000 BFGS: 9807 11:28:10 -489.944700 0.0000 BFGS: 9808 11:28:10 -489.944702 0.0000 BFGS: 9809 11:28:10 -489.944699 0.0000 BFGS: 9810 11:28:10 -489.944704 0.0000 BFGS: 9811 11:28:10 -489.944411 0.0001 BFGS: 9812 11:28:10 -489.944699 0.0000 BFGS: 9813 11:28:10 -489.944412 0.0001 BFGS: 9814 11:28:10 -489.944699 0.0000 BFGS: 9815 11:28:10 -489.944702 0.0000 BFGS: 9816 11:28:10 -489.944704 0.0000 BFGS: 9817 11:28:10 -489.944409 0.0001 BFGS: 9818 11:28:10 -489.944702 0.0000 BFGS: 9819 11:28:10 -489.944702 0.0000 BFGS: 9820 11:28:10 -489.944410 0.0001 BFGS: 9821 11:28:10 -489.944702 0.0000 BFGS: 9822 11:28:10 -489.944702 0.0000 BFGS: 9823 11:28:10 -489.944701 0.0000 BFGS: 9824 11:28:10 -489.944702 0.0000 BFGS: 9825 11:28:10 -489.944702 0.0000 BFGS: 9826 11:28:10 -489.944701 0.0000 BFGS: 9827 11:28:10 -489.944412 0.0001 BFGS: 9828 11:28:10 -489.944699 0.0000 BFGS: 9829 11:28:10 -489.944412 0.0001 BFGS: 9830 11:28:10 -489.944702 0.0000 BFGS: 9831 11:28:10 -489.944409 0.0001 BFGS: 9832 11:28:10 -489.944702 0.0000 BFGS: 9833 11:28:10 -489.944702 0.0000 BFGS: 9834 11:28:10 -489.944701 0.0000 BFGS: 9835 11:28:10 -489.944702 0.0000 BFGS: 9836 11:28:10 -489.944704 0.0000 BFGS: 9837 11:28:10 -489.944699 0.0000 BFGS: 9838 11:28:10 -489.944704 0.0000 BFGS: 9839 11:28:10 -489.944702 0.0000 BFGS: 9840 11:28:10 -489.944700 0.0000 BFGS: 9841 11:28:10 -489.944702 0.0000 BFGS: 9842 11:28:10 -489.944703 0.0000 BFGS: 9843 11:28:10 -489.944410 0.0001 BFGS: 9844 11:28:10 -489.944702 0.0000 BFGS: 9845 11:28:10 -489.944702 0.0000 BFGS: 9846 11:28:10 -489.944701 0.0000 BFGS: 9847 11:28:10 -489.944702 0.0000 BFGS: 9848 11:28:10 -489.944704 0.0000 BFGS: 9849 11:28:10 -489.944409 0.0001 BFGS: 9850 11:28:10 -489.944702 0.0000 BFGS: 9851 11:28:10 -489.944702 0.0000 BFGS: 9852 11:28:10 -489.944411 0.0001 BFGS: 9853 11:28:10 -489.944702 0.0000 BFGS: 9854 11:28:10 -489.944702 0.0000 BFGS: 9855 11:28:10 -489.944701 0.0000 BFGS: 9856 11:28:10 -489.944702 0.0000 BFGS: 9857 11:28:10 -489.944703 0.0000 BFGS: 9858 11:28:10 -489.944701 0.0000 BFGS: 9859 11:28:10 -489.944702 0.0000 BFGS: 9860 11:28:10 -489.944704 0.0000 BFGS: 9861 11:28:10 -489.944699 0.0000 BFGS: 9862 11:28:10 -489.944704 0.0000 BFGS: 9863 11:28:10 -489.944702 0.0000 BFGS: 9864 11:28:10 -489.944700 0.0000 BFGS: 9865 11:28:10 -489.944704 0.0000 BFGS: 9866 11:28:10 -489.944702 0.0000 BFGS: 9867 11:28:10 -489.944701 0.0000 BFGS: 9868 11:28:10 -489.944702 0.0000 BFGS: 9869 11:28:10 -489.944704 0.0000 BFGS: 9870 11:28:10 -489.944700 0.0000 BFGS: 9871 11:28:10 -489.944702 0.0000 BFGS: 9872 11:28:10 -489.944413 0.0001 BFGS: 9873 11:28:10 -489.944409 0.0001 BFGS: 9874 11:28:10 -489.944702 0.0000 BFGS: 9875 11:28:10 -489.944412 0.0001 BFGS: 9876 11:28:11 -489.944699 0.0000 BFGS: 9877 11:28:11 -489.944412 0.0001 BFGS: 9878 11:28:11 -489.944409 0.0001 BFGS: 9879 11:28:11 -489.944702 0.0000 BFGS: 9880 11:28:11 -489.944702 0.0000 BFGS: 9881 11:28:11 -489.944700 0.0000 BFGS: 9882 11:28:11 -489.944704 0.0000 BFGS: 9883 11:28:11 -489.944702 0.0000 BFGS: 9884 11:28:11 -489.944700 0.0000 BFGS: 9885 11:28:11 -489.944704 0.0000 BFGS: 9886 11:28:11 -489.944412 0.0001 BFGS: 9887 11:28:11 -489.944699 0.0000 BFGS: 9888 11:28:11 -489.944704 0.0000 BFGS: 9889 11:28:11 -489.944702 0.0000 BFGS: 9890 11:28:11 -489.944410 0.0001 BFGS: 9891 11:28:11 -489.944412 0.0001 BFGS: 9892 11:28:11 -489.944702 0.0000 BFGS: 9893 11:28:11 -489.944700 0.0000 BFGS: 9894 11:28:11 -489.944702 0.0000 BFGS: 9895 11:28:11 -489.944703 0.0000 BFGS: 9896 11:28:11 -489.944700 0.0000 BFGS: 9897 11:28:11 -489.944702 0.0000 BFGS: 9898 11:28:11 -489.944413 0.0001 BFGS: 9899 11:28:11 -489.944699 0.0000 BFGS: 9900 11:28:11 -489.944704 0.0000 BFGS: 9901 11:28:11 -489.944702 0.0000 BFGS: 9902 11:28:11 -489.944700 0.0000 BFGS: 9903 11:28:11 -489.944703 0.0000 BFGS: 9904 11:28:11 -489.944703 0.0000 BFGS: 9905 11:28:11 -489.944700 0.0000 BFGS: 9906 11:28:11 -489.944412 0.0001 BFGS: 9907 11:28:11 -489.944702 0.0000 BFGS: 9908 11:28:11 -489.944700 0.0000 BFGS: 9909 11:28:11 -489.944703 0.0000 BFGS: 9910 11:28:11 -489.944703 0.0000 BFGS: 9911 11:28:11 -489.944700 0.0000 BFGS: 9912 11:28:11 -489.944412 0.0001 BFGS: 9913 11:28:11 -489.944702 0.0000 BFGS: 9914 11:28:11 -489.944700 0.0000 BFGS: 9915 11:28:11 -489.944703 0.0000 BFGS: 9916 11:28:11 -489.944703 0.0000 BFGS: 9917 11:28:11 -489.944410 0.0001 BFGS: 9918 11:28:11 -489.944702 0.0000 BFGS: 9919 11:28:11 -489.944703 0.0000 BFGS: 9920 11:28:11 -489.944701 0.0000 BFGS: 9921 11:28:11 -489.944702 0.0000 BFGS: 9922 11:28:11 -489.944704 0.0000 BFGS: 9923 11:28:11 -489.944700 0.0000 BFGS: 9924 11:28:11 -489.944703 0.0000 BFGS: 9925 11:28:11 -489.944413 0.0001 BFGS: 9926 11:28:11 -489.944699 0.0000 BFGS: 9927 11:28:11 -489.944702 0.0000 BFGS: 9928 11:28:11 -489.944703 0.0000 BFGS: 9929 11:28:11 -489.944700 0.0000 BFGS: 9930 11:28:11 -489.944413 0.0001 BFGS: 9931 11:28:11 -489.944702 0.0000 BFGS: 9932 11:28:11 -489.944700 0.0000 BFGS: 9933 11:28:11 -489.944413 0.0001 BFGS: 9934 11:28:11 -489.944411 0.0001 BFGS: 9935 11:28:11 -489.944699 0.0000 BFGS: 9936 11:28:11 -489.944702 0.0000 BFGS: 9937 11:28:11 -489.944704 0.0000 BFGS: 9938 11:28:11 -489.944701 0.0000 BFGS: 9939 11:28:11 -489.944703 0.0000 BFGS: 9940 11:28:11 -489.944703 0.0000 BFGS: 9941 11:28:11 -489.944703 0.0000 BFGS: 9942 11:28:11 -489.944701 0.0000 BFGS: 9943 11:28:11 -489.944413 0.0001 BFGS: 9944 11:28:11 -489.944702 0.0000 BFGS: 9945 11:28:11 -489.944701 0.0000 BFGS: 9946 11:28:11 -489.944703 0.0000 BFGS: 9947 11:28:11 -489.944413 0.0001 BFGS: 9948 11:28:11 -489.944699 0.0000 BFGS: 9949 11:28:11 -489.944413 0.0001 BFGS: 9950 11:28:11 -489.944702 0.0000 BFGS: 9951 11:28:11 -489.944703 0.0000 BFGS: 9952 11:28:11 -489.944701 0.0000 BFGS: 9953 11:28:11 -489.944703 0.0000 BFGS: 9954 11:28:11 -489.944703 0.0000 BFGS: 9955 11:28:11 -489.944703 0.0000 BFGS: 9956 11:28:11 -489.944701 0.0000 BFGS: 9957 11:28:11 -489.944703 0.0000 BFGS: 9958 11:28:11 -489.944703 0.0000 BFGS: 9959 11:28:11 -489.944704 0.0000 BFGS: 9960 11:28:11 -489.944700 0.0000 BFGS: 9961 11:28:11 -489.944703 0.0000 BFGS: 9962 11:28:11 -489.944413 0.0001 BFGS: 9963 11:28:11 -489.944699 0.0000 BFGS: 9964 11:28:11 -489.944413 0.0001 BFGS: 9965 11:28:11 -489.944702 0.0000 BFGS: 9966 11:28:11 -489.944703 0.0000 BFGS: 9967 11:28:11 -489.944700 0.0000 BFGS: 9968 11:28:11 -489.944703 0.0000 BFGS: 9969 11:28:11 -489.944703 0.0000 BFGS: 9970 11:28:11 -489.944703 0.0000 BFGS: 9971 11:28:11 -489.944411 0.0001 BFGS: 9972 11:28:11 -489.944702 0.0000 BFGS: 9973 11:28:11 -489.944413 0.0001 BFGS: 9974 11:28:11 -489.944699 0.0000 BFGS: 9975 11:28:11 -489.944413 0.0001 BFGS: 9976 11:28:11 -489.944702 0.0000 BFGS: 9977 11:28:11 -489.944703 0.0000 BFGS: 9978 11:28:11 -489.944701 0.0000 BFGS: 9979 11:28:11 -489.944413 0.0001 BFGS: 9980 11:28:11 -489.944702 0.0000 BFGS: 9981 11:28:11 -489.944703 0.0000 BFGS: 9982 11:28:11 -489.944701 0.0000 BFGS: 9983 11:28:11 -489.944704 0.0000 BFGS: 9984 11:28:11 -489.944703 0.0000 BFGS: 9985 11:28:11 -489.944703 0.0000 BFGS: 9986 11:28:11 -489.944701 0.0000 BFGS: 9987 11:28:11 -489.944703 0.0000 BFGS: 9988 11:28:11 -489.944703 0.0000 BFGS: 9989 11:28:12 -489.944704 0.0000 BFGS: 9990 11:28:12 -489.944410 0.0001 BFGS: 9991 11:28:12 -489.944702 0.0000 BFGS: 9992 11:28:12 -489.944703 0.0000 BFGS: 9993 11:28:12 -489.944704 0.0000 BFGS: 9994 11:28:12 -489.944701 0.0000 BFGS: 9995 11:28:12 -489.944413 0.0001 BFGS: 9996 11:28:12 -489.944702 0.0000 BFGS: 9997 11:28:12 -489.944703 0.0000 BFGS: 9998 11:28:12 -489.944410 0.0001 BFGS: 9999 11:28:12 -489.944412 0.0001 BFGS: 10000 11:28:12 -489.944411 0.0001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00011066202442920885 eV/Angstrom Maximum stress component: 4.256295150377247e-06 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.89873190e-01 8.10126810e-01 0.00000000e+00] [1.89873190e-01 3.79746379e-01 4.44809805e-35] [6.20253621e-01 8.10126810e-01 3.79111335e-35] [8.10126810e-01 1.89873190e-01 1.49279643e-34] [8.10126810e-01 6.20253621e-01 0.00000000e+00] [3.79746379e-01 1.89873190e-01 0.00000000e+00] [4.18239903e-01 5.81760097e-01 0.00000000e+00] [4.18239903e-01 8.36479807e-01 0.00000000e+00] [1.63520193e-01 5.81760097e-01 3.32808913e-35] [5.81760097e-01 4.18239903e-01 1.09017765e-35] [5.81760097e-01 1.63520193e-01 1.28690407e-35] [8.36479807e-01 4.18239903e-01 0.00000000e+00] [2.49055956e-01 7.50944044e-01 5.00000000e-01] [2.49055956e-01 4.98111912e-01 5.00000000e-01] [5.01888088e-01 7.50944044e-01 5.00000000e-01] [7.50944044e-01 2.49055956e-01 5.00000000e-01] [7.50944044e-01 5.01888088e-01 5.00000000e-01] [4.98111912e-01 2.49055956e-01 5.00000000e-01] [6.15879461e-01 0.00000000e+00 3.25638120e-01] [1.00000000e+00 6.15879461e-01 3.25638120e-01] [3.84120539e-01 3.84120539e-01 3.25638120e-01] [1.00000000e+00 3.84120539e-01 6.74361880e-01] [3.84120539e-01 9.14997011e-33 6.74361880e-01] [6.15879461e-01 6.15879461e-01 6.74361880e-01] [5.34986644e-01 8.48678480e-01 2.20264171e-01] [1.51321520e-01 6.86308164e-01 2.20264171e-01] [3.13691836e-01 4.65013356e-01 2.20264171e-01] [1.51321520e-01 4.65013356e-01 7.79735829e-01] [3.13691836e-01 8.48678480e-01 7.79735829e-01] [5.34986644e-01 6.86308164e-01 7.79735829e-01] [4.65013356e-01 1.51321520e-01 7.79735829e-01] [8.48678480e-01 3.13691836e-01 7.79735829e-01] [6.86308164e-01 5.34986644e-01 7.79735829e-01] [8.48678480e-01 5.34986644e-01 2.20264171e-01] [6.86308164e-01 1.51321520e-01 2.20264171e-01] [4.65013356e-01 3.13691836e-01 2.20264171e-01]] cellpar = Cell([[11.763547147040335, 9.29661351340276e-18, 1.9562795412544552e-36], [-5.881773573520167, 10.187530667952887, 5.188050789789138e-38], [-9.961978150988202e-37, -8.776126221638447e-37, 4.540544789177976]]) forces = [[ 4.02984487e-05 -2.32663202e-05 -1.50234025e-23] [-1.06372973e-21 4.65326404e-05 -5.00780083e-24] [-4.02984487e-05 -2.32663202e-05 1.12675519e-23] [-4.02984487e-05 2.32663202e-05 1.50234025e-23] [-1.06945899e-20 -4.65326404e-05 5.00780083e-24] [ 4.02984487e-05 2.32663202e-05 -1.62753527e-23] [-5.41197640e-05 3.12460603e-05 -2.50390041e-24] [-1.26076636e-20 -6.24921206e-05 -5.00780083e-24] [ 5.41197640e-05 3.12460603e-05 5.00780083e-24] [ 5.41197640e-05 -3.12460603e-05 2.50390041e-24] [ 2.64355160e-21 6.24921206e-05 5.00780083e-24] [-5.41197640e-05 -3.12460603e-05 5.00780083e-24] [ 4.30611287e-05 -2.48613543e-05 -5.00780083e-24] [-3.65615441e-21 4.97227085e-05 3.12987552e-24] [-4.30611287e-05 -2.48613543e-05 3.75585062e-24] [-4.30611287e-05 2.48613543e-05 -4.64744015e-42] [ 2.68022622e-22 -4.97227085e-05 1.87792531e-24] [ 4.30611287e-05 2.48613543e-05 -6.25975103e-24] [-2.22904105e-05 3.41933034e-22 4.33930706e-06] [ 1.11452052e-05 -1.93040617e-05 4.33930706e-06] [ 1.11452052e-05 1.93040617e-05 4.33930706e-06] [-1.11452052e-05 1.93040617e-05 -4.33930706e-06] [ 2.22904105e-05 -3.41933034e-22 -4.33930706e-06] [-1.11452052e-05 -1.93040617e-05 -4.33930706e-06] [ 5.30252203e-05 9.71673740e-05 -7.78350127e-06] [-1.10662024e-04 -2.66249918e-06 -7.78350127e-06] [ 5.76368041e-05 -9.45048748e-05 -7.78350127e-06] [-5.76368041e-05 -9.45048748e-05 7.78350127e-06] [-5.30252203e-05 9.71673740e-05 7.78350127e-06] [ 1.10662024e-04 -2.66249918e-06 7.78350127e-06] [-5.30252203e-05 -9.71673740e-05 7.78350127e-06] [ 1.10662024e-04 2.66249918e-06 7.78350127e-06] [-5.76368041e-05 9.45048748e-05 7.78350127e-06] [ 5.76368041e-05 9.45048748e-05 -7.78350127e-06] [ 5.30252203e-05 -9.71673740e-05 -7.78350127e-06] [-1.10662024e-04 2.66249918e-06 -7.78350127e-06]] stress = [-4.25629515e-06 -4.25629515e-06 -1.97386131e-06 1.19215355e-26 2.04673241e-42 -1.85615976e-22] energy per atom = -13.60956698571456 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0