element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -158.058140 0.5315 BFGS: 1 15:07:00 -158.075370 0.5091 BFGS: 2 15:07:00 -158.153699 0.3352 BFGS: 3 15:07:00 -158.187725 0.1938 BFGS: 4 15:07:00 -158.195659 0.1683 BFGS: 5 15:07:00 -158.207574 0.1462 BFGS: 6 15:07:00 -158.219819 0.1314 BFGS: 7 15:07:00 -158.236565 0.1380 BFGS: 8 15:07:00 -158.252724 0.1551 BFGS: 9 15:07:00 -158.269637 0.1923 BFGS: 10 15:07:00 -158.291375 0.2239 BFGS: 11 15:07:00 -158.317545 0.2221 BFGS: 12 15:07:00 -158.347643 0.2270 BFGS: 13 15:07:00 -158.380449 0.1942 BFGS: 14 15:07:00 -158.413100 0.1931 BFGS: 15 15:07:00 -158.443571 0.1707 BFGS: 16 15:07:00 -158.470518 0.1665 BFGS: 17 15:07:00 -158.493356 0.1540 BFGS: 18 15:07:00 -158.511935 0.1459 BFGS: 19 15:07:00 -158.527211 0.0972 BFGS: 20 15:07:00 -158.529799 0.0842 BFGS: 21 15:07:00 -158.533639 0.1597 BFGS: 22 15:07:00 -158.534319 0.1758 BFGS: 23 15:07:00 -158.545402 0.3538 BFGS: 24 15:07:00 -158.555404 0.4620 BFGS: 25 15:07:00 -158.562053 0.5405 BFGS: 26 15:07:00 -158.571058 0.5853 BFGS: 27 15:07:00 -158.582057 0.5761 BFGS: 28 15:07:00 -158.608282 0.5797 BFGS: 29 15:07:01 -158.641680 0.4813 BFGS: 30 15:07:01 -158.671102 0.4404 BFGS: 31 15:07:01 -158.693912 0.3681 BFGS: 32 15:07:01 -158.719359 0.5005 BFGS: 33 15:07:01 -155.763970 16.9074 BFGS: 34 15:07:01 -158.736672 0.6916 BFGS: 35 15:07:01 -158.752810 0.9071 BFGS: 36 15:07:01 -158.645748 9.9960 BFGS: 37 15:07:01 -158.778576 1.0314 BFGS: 38 15:07:01 -158.800113 1.1091 BFGS: 39 15:07:01 -158.848964 0.6144 BFGS: 40 15:07:01 -158.846239 2.9525 BFGS: 41 15:07:01 -158.844869 0.9400 BFGS: 42 15:07:01 -158.863867 0.4289 BFGS: 43 15:07:01 -158.853245 3.4653 BFGS: 44 15:07:01 -158.874018 0.4152 BFGS: 45 15:07:01 -158.877541 0.4221 BFGS: 46 15:07:01 -158.887515 0.9292 BFGS: 47 15:07:01 -158.893468 1.0764 BFGS: 48 15:07:01 -158.897729 0.6751 BFGS: 49 15:07:01 -158.899703 0.4817 BFGS: 50 15:07:01 -158.901772 0.4778 BFGS: 51 15:07:01 -158.904886 0.4680 BFGS: 52 15:07:01 -158.907780 0.4585 BFGS: 53 15:07:01 -158.910194 0.4539 BFGS: 54 15:07:01 -158.912120 0.4529 BFGS: 55 15:07:01 -158.915139 0.7146 BFGS: 56 15:07:01 -158.920982 1.0340 BFGS: 57 15:07:01 -158.928844 1.1936 BFGS: 58 15:07:01 -158.936264 1.1744 BFGS: 59 15:07:01 -158.943326 1.0629 BFGS: 60 15:07:02 -158.949617 0.8977 BFGS: 61 15:07:02 -158.954561 0.6970 BFGS: 62 15:07:02 -158.960086 0.5969 BFGS: 63 15:07:02 -158.970125 0.4761 BFGS: 64 15:07:02 -158.974611 0.4285 BFGS: 65 15:07:02 -158.974932 0.3815 BFGS: 66 15:07:02 -158.974493 0.3714 BFGS: 67 15:07:02 -158.973824 0.3243 BFGS: 68 15:07:02 -158.975362 0.3111 BFGS: 69 15:07:02 -158.980043 0.2981 BFGS: 70 15:07:02 -158.982810 0.2994 BFGS: 71 15:07:02 -158.991251 0.2996 BFGS: 72 15:07:02 -159.003739 0.2852 BFGS: 73 15:07:02 -159.019618 0.2503 BFGS: 74 15:07:02 -159.033875 0.1971 BFGS: 75 15:07:02 -159.046840 0.1373 BFGS: 76 15:07:02 -159.049058 0.0768 BFGS: 77 15:07:02 -159.048739 0.0756 BFGS: 78 15:07:02 -159.048498 0.0780 BFGS: 79 15:07:02 -159.048405 0.0798 BFGS: 80 15:07:03 -159.048452 0.0861 BFGS: 81 15:07:03 -159.049055 0.1364 BFGS: 82 15:07:03 -159.051214 0.2039 BFGS: 83 15:07:03 -159.056050 0.2593 BFGS: 84 15:07:03 -159.060170 0.2860 BFGS: 85 15:07:03 -159.065825 0.2590 BFGS: 86 15:07:03 -159.072518 0.1876 BFGS: 87 15:07:03 -159.078057 0.0939 BFGS: 88 15:07:03 -159.082160 0.0988 BFGS: 89 15:07:03 -159.081129 0.0924 BFGS: 90 15:07:03 -159.081001 0.0900 BFGS: 91 15:07:03 -159.080574 0.0772 BFGS: 92 15:07:03 -159.080423 0.0967 BFGS: 93 15:07:03 -159.080520 0.1620 BFGS: 94 15:07:03 -159.081695 0.2137 BFGS: 95 15:07:03 -159.082333 0.2813 BFGS: 96 15:07:03 -159.083554 0.2271 BFGS: 97 15:07:03 -159.084669 0.1959 BFGS: 98 15:07:03 -159.086598 0.1808 BFGS: 99 15:07:04 -159.088717 0.1305 BFGS: 100 15:07:04 -159.090346 0.0961 BFGS: 101 15:07:04 -159.090543 0.0829 BFGS: 102 15:07:04 -159.090511 0.0756 BFGS: 103 15:07:04 -159.090324 0.0729 BFGS: 104 15:07:04 -159.090100 0.0746 BFGS: 105 15:07:04 -159.089965 0.0770 BFGS: 106 15:07:04 -159.089863 0.0803 BFGS: 107 15:07:04 -159.089773 0.0846 BFGS: 108 15:07:04 -159.089672 0.0905 BFGS: 109 15:07:04 -159.089514 0.0982 BFGS: 110 15:07:04 -159.089183 0.1354 BFGS: 111 15:07:05 -159.088430 0.1873 BFGS: 112 15:07:05 -159.087153 0.2116 BFGS: 113 15:07:05 -159.084602 0.2440 BFGS: 114 15:07:05 -159.084258 0.1566 BFGS: 115 15:07:05 -159.084304 0.0340 BFGS: 116 15:07:05 -159.084695 0.0262 BFGS: 117 15:07:05 -159.084972 0.0234 BFGS: 118 15:07:05 -159.085105 0.0219 BFGS: 119 15:07:05 -159.085119 0.0036 BFGS: 120 15:07:05 -159.085112 0.0014 BFGS: 121 15:07:06 -159.085105 0.0004 BFGS: 122 15:07:07 -159.085106 0.0000 BFGS: 123 15:07:07 -159.085106 0.0000 BFGS: 124 15:07:07 -159.085106 0.0000 BFGS: 125 15:07:07 -159.085106 0.0000 BFGS: 126 15:07:08 -159.085106 0.0000 BFGS: 127 15:07:08 -159.085106 0.0000 BFGS: 128 15:07:08 -159.085106 0.0000 Minimization converged after 128 steps. Maximum force component: 4.414015246512588e-09 eV/Angstrom Maximum stress component: 6.257876640992338e-11 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 = [[6.88067565e-01 0.00000000e+00 4.62223187e-33] [3.11932435e-01 1.02697070e-34 5.00000000e-01] [1.88067565e-01 5.00000000e-01 3.08148791e-33] [8.11932435e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.47742515e-01 2.50000000e-01] [1.00000000e+00 3.52257485e-01 7.50000000e-01] [5.00000000e-01 1.47742515e-01 2.50000000e-01] [5.00000000e-01 8.52257485e-01 7.50000000e-01] [6.95599463e-01 2.08182749e-01 5.38071869e-01] [3.04400537e-01 7.91817251e-01 3.80718690e-02] [3.04400537e-01 2.08182749e-01 9.61928131e-01] [6.95599463e-01 7.91817251e-01 4.61928131e-01] [1.95599463e-01 7.08182749e-01 5.38071869e-01] [8.04400537e-01 2.91817251e-01 3.80718690e-02] [8.04400537e-01 7.08182749e-01 9.61928131e-01] [1.95599463e-01 2.91817251e-01 4.61928131e-01] [4.26518560e-01 1.62208674e-01 4.37582033e-01] [5.73481440e-01 8.37791326e-01 9.37582033e-01] [5.73481440e-01 1.62208674e-01 6.24179667e-02] [4.26518560e-01 8.37791326e-01 5.62417967e-01] [9.26518560e-01 6.62208674e-01 4.37582033e-01] [7.34814402e-02 3.37791326e-01 9.37582033e-01] [7.34814402e-02 6.62208674e-01 6.24179667e-02] [9.26518560e-01 3.37791326e-01 5.62417967e-01]] cellpar = Cell([4.853079029128237, 8.643856634807056, 8.229167347582875]) forces = [[ 2.63649691e-09 1.70470014e-30 0.00000000e+00] [-2.63649691e-09 0.00000000e+00 -1.62291710e-30] [ 2.63649691e-09 0.00000000e+00 0.00000000e+00] [-2.63649691e-09 0.00000000e+00 -8.11458550e-31] [ 4.78550540e-31 -3.33861168e-09 0.00000000e+00] [-9.57101079e-31 3.33861168e-09 0.00000000e+00] [ 9.57101079e-31 -3.33861168e-09 -3.24583420e-30] [ 0.00000000e+00 3.33861168e-09 0.00000000e+00] [-1.39031422e-09 -1.02622239e-09 1.05066863e-09] [ 1.39031422e-09 1.02622239e-09 1.05066863e-09] [ 1.39031422e-09 -1.02622239e-09 -1.05066863e-09] [-1.39031422e-09 1.02622239e-09 -1.05066863e-09] [-1.39031422e-09 -1.02622239e-09 1.05066863e-09] [ 1.39031422e-09 1.02622239e-09 1.05066863e-09] [ 1.39031422e-09 -1.02622239e-09 -1.05066863e-09] [-1.39031422e-09 1.02622239e-09 -1.05066863e-09] [ 4.41401525e-09 2.43553251e-09 -2.95291984e-09] [-4.41401525e-09 -2.43553251e-09 -2.95291984e-09] [-4.41401525e-09 2.43553251e-09 2.95291984e-09] [ 4.41401525e-09 -2.43553251e-09 2.95291984e-09] [ 4.41401525e-09 2.43553251e-09 -2.95291984e-09] [-4.41401525e-09 -2.43553251e-09 -2.95291984e-09] [-4.41401525e-09 2.43553251e-09 2.95291984e-09] [ 4.41401525e-09 -2.43553251e-09 2.95291984e-09]] stress = [-5.32706746e-11 3.78909681e-11 6.25787664e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.532532989622445 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 15:07:11 -158.409337 6.0613 BFGS: 1 15:07:12 -157.818810 1.6392 BFGS: 2 15:07:12 -157.067624 17.7695 BFGS: 3 15:07:12 -158.171053 0.8359 BFGS: 4 15:07:13 -158.267273 0.7875 BFGS: 5 15:07:13 -158.402989 1.2647 BFGS: 6 15:07:13 -158.483696 1.4054 BFGS: 7 15:07:13 -158.317078 10.8522 BFGS: 8 15:07:13 -158.530539 0.9566 BFGS: 9 15:07:13 -158.546536 0.6101 BFGS: 10 15:07:14 -158.580761 2.3187 BFGS: 11 15:07:14 -158.604286 1.6048 BFGS: 12 15:07:14 -158.667802 0.8380 BFGS: 13 15:07:15 -158.713240 0.4321 BFGS: 14 15:07:15 -158.746469 0.4478 BFGS: 15 15:07:15 -158.771017 0.4741 BFGS: 16 15:07:16 -158.790520 0.4933 BFGS: 17 15:07:16 -158.808751 0.5011 BFGS: 18 15:07:16 -158.827869 0.4970 BFGS: 19 15:07:17 -158.848999 0.4866 BFGS: 20 15:07:17 -158.872280 0.5169 BFGS: 21 15:07:17 -158.897317 0.5208 BFGS: 22 15:07:18 -158.923450 0.5023 BFGS: 23 15:07:18 -158.949836 0.4637 BFGS: 24 15:07:18 -158.975467 0.4056 BFGS: 25 15:07:19 -158.999182 0.3271 BFGS: 26 15:07:19 -159.019665 0.2250 BFGS: 27 15:07:19 -159.035465 0.1761 BFGS: 28 15:07:19 -159.038912 0.1808 BFGS: 29 15:07:20 -159.045983 0.2642 BFGS: 30 15:07:20 -159.047952 0.3625 BFGS: 31 15:07:20 -159.049956 0.4608 BFGS: 32 15:07:21 -159.053071 0.3252 BFGS: 33 15:07:21 -159.055639 0.2451 BFGS: 34 15:07:21 -159.059601 0.1665 BFGS: 35 15:07:22 -159.064016 0.1501 BFGS: 36 15:07:22 -159.068530 0.1315 BFGS: 37 15:07:23 -159.073092 0.1782 BFGS: 38 15:07:23 -159.076851 0.1822 BFGS: 39 15:07:23 -159.080812 0.0742 BFGS: 40 15:07:24 -159.083509 0.1075 BFGS: 41 15:07:24 -159.085630 0.2581 BFGS: 42 15:07:24 -159.089126 0.3459 BFGS: 43 15:07:25 -159.096136 0.4630 BFGS: 44 15:07:25 -159.102206 0.4328 BFGS: 45 15:07:26 -159.107850 0.4186 BFGS: 46 15:07:26 -159.113231 0.3736 BFGS: 47 15:07:26 -159.118138 0.3380 BFGS: 48 15:07:26 -159.122538 0.2851 BFGS: 49 15:07:27 -159.126300 0.2392 BFGS: 50 15:07:27 -159.129416 0.1787 BFGS: 51 15:07:27 -159.131804 0.1259 BFGS: 52 15:07:27 -159.133476 0.0521 BFGS: 53 15:07:28 -159.134229 0.0199 BFGS: 54 15:07:28 -159.134269 0.0190 BFGS: 55 15:07:28 -159.134264 0.0141 BFGS: 56 15:07:28 -159.134242 0.0317 BFGS: 57 15:07:28 -159.134202 0.0161 BFGS: 58 15:07:29 -159.134199 0.0200 BFGS: 59 15:07:29 -159.134277 0.0600 BFGS: 60 15:07:29 -159.134533 0.1043 BFGS: 61 15:07:29 -159.135034 0.1241 BFGS: 62 15:07:29 -159.135582 0.0978 BFGS: 63 15:07:29 -159.135855 0.0418 BFGS: 64 15:07:30 -159.135881 0.0054 BFGS: 65 15:07:30 -159.135862 0.0003 BFGS: 66 15:07:30 -159.135856 0.0001 BFGS: 67 15:07:30 -159.135854 0.0000 BFGS: 68 15:07:30 -159.135854 0.0000 BFGS: 69 15:07:30 -159.135854 0.0000 BFGS: 70 15:07:30 -159.135854 0.0000 BFGS: 71 15:07:31 -159.135854 0.0000 BFGS: 72 15:07:31 -159.135854 0.0000 BFGS: 73 15:07:31 -159.135854 0.0000 Minimization converged after 73 steps. Maximum force component: 8.82379347279913e-09 eV/Angstrom Maximum stress component: 2.220943716088652e-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 = [[2.69085479e-01 1.22957076e-34 0.00000000e+00] [7.30914521e-01 0.00000000e+00 5.00000000e-01] [7.69085479e-01 5.00000000e-01 0.00000000e+00] [2.30914521e-01 5.00000000e-01 5.00000000e-01] [5.75756846e-35 8.77630163e-01 2.50000000e-01] [0.00000000e+00 1.22369837e-01 7.50000000e-01] [5.00000000e-01 3.77630163e-01 2.50000000e-01] [5.00000000e-01 6.22369837e-01 7.50000000e-01] [6.91968525e-01 2.14623789e-01 8.97733966e-01] [3.08031475e-01 7.85376211e-01 3.97733966e-01] [3.08031475e-01 2.14623789e-01 6.02266034e-01] [6.91968525e-01 7.85376211e-01 1.02266034e-01] [1.91968525e-01 7.14623789e-01 8.97733966e-01] [8.08031475e-01 2.85376211e-01 3.97733966e-01] [8.08031475e-01 7.14623789e-01 6.02266034e-01] [1.91968525e-01 2.85376211e-01 1.02266034e-01] [8.08180313e-01 1.53301080e-01 6.36143416e-01] [1.91819687e-01 8.46698920e-01 1.36143416e-01] [1.91819687e-01 1.53301080e-01 8.63856584e-01] [8.08180313e-01 8.46698920e-01 3.63856584e-01] [3.08180313e-01 6.53301080e-01 6.36143416e-01] [6.91819687e-01 3.46698920e-01 1.36143416e-01] [6.91819687e-01 6.53301080e-01 8.63856584e-01] [3.08180313e-01 3.46698920e-01 3.63856584e-01]] cellpar = Cell([7.699678846646254, 8.74691484823472, 4.641176566681014]) forces = [[-2.06630003e-09 0.00000000e+00 0.00000000e+00] [ 2.06630003e-09 0.00000000e+00 0.00000000e+00] [-2.06630003e-09 0.00000000e+00 -4.57655343e-31] [ 2.06630003e-09 0.00000000e+00 -9.15310687e-31] [ 0.00000000e+00 1.87504820e-10 0.00000000e+00] [ 0.00000000e+00 -1.87504820e-10 -4.57655343e-31] [ 0.00000000e+00 1.87504820e-10 0.00000000e+00] [ 0.00000000e+00 -1.87504820e-10 0.00000000e+00] [ 1.86633994e-09 -8.14395244e-10 -2.44820257e-09] [-1.86633994e-09 8.14395244e-10 -2.44820257e-09] [-1.86633994e-09 -8.14395244e-10 2.44820257e-09] [ 1.86633994e-09 8.14395244e-10 2.44820257e-09] [ 1.86633994e-09 -8.14395244e-10 -2.44820257e-09] [-1.86633994e-09 8.14395244e-10 -2.44820257e-09] [-1.86633994e-09 -8.14395244e-10 2.44820257e-09] [ 1.86633994e-09 8.14395244e-10 2.44820257e-09] [-7.78115597e-10 -8.82379347e-09 -7.02064928e-10] [ 7.78115597e-10 8.82379347e-09 -7.02064928e-10] [ 7.78115597e-10 -8.82379347e-09 7.02064928e-10] [-7.78115597e-10 8.82379347e-09 7.02064928e-10] [-7.78115597e-10 -8.82379347e-09 -7.02064928e-10] [ 7.78115597e-10 8.82379347e-09 -7.02064928e-10] [ 7.78115597e-10 -8.82379347e-09 7.02064928e-10] [-7.78115597e-10 8.82379347e-09 7.02064928e-10]] stress = [2.23132887e-11 2.22094372e-10 1.49624699e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.534647484383832 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 15:07:33 -158.113224 0.4808 BFGS: 1 15:07:33 -158.156314 0.4737 BFGS: 2 15:07:33 -158.205497 0.5039 BFGS: 3 15:07:33 -158.269677 0.4325 BFGS: 4 15:07:33 -158.299686 0.3400 BFGS: 5 15:07:34 -158.314569 0.2904 BFGS: 6 15:07:34 -158.338057 0.2426 BFGS: 7 15:07:34 -158.370440 0.2702 BFGS: 8 15:07:34 -158.400315 0.2429 BFGS: 9 15:07:34 -158.427468 0.1739 BFGS: 10 15:07:34 -158.453310 0.1772 BFGS: 11 15:07:34 -158.477273 0.1616 BFGS: 12 15:07:34 -158.498416 0.1420 BFGS: 13 15:07:34 -158.517478 0.2139 BFGS: 14 15:07:34 -158.535936 0.2398 BFGS: 15 15:07:34 -158.552964 0.2294 BFGS: 16 15:07:34 -158.558174 0.1531 BFGS: 17 15:07:34 -158.560761 0.0723 BFGS: 18 15:07:34 -158.562975 0.0801 BFGS: 19 15:07:34 -158.569240 0.0698 BFGS: 20 15:07:34 -158.572311 0.0511 BFGS: 21 15:07:34 -158.573765 0.0435 BFGS: 22 15:07:34 -158.573717 0.0462 BFGS: 23 15:07:34 -158.573560 0.0576 BFGS: 24 15:07:34 -158.573538 0.0592 BFGS: 25 15:07:34 -158.574104 0.0538 BFGS: 26 15:07:34 -158.575597 0.0478 BFGS: 27 15:07:34 -158.579622 0.1050 BFGS: 28 15:07:34 -158.579482 0.0743 BFGS: 29 15:07:34 -158.579625 0.0552 BFGS: 30 15:07:34 -158.580342 0.0438 BFGS: 31 15:07:34 -158.568462 0.1236 BFGS: 32 15:07:34 -158.578585 0.0316 BFGS: 33 15:07:35 -158.579611 0.0296 BFGS: 34 15:07:35 -158.579500 0.0279 BFGS: 35 15:07:35 -158.579135 0.0300 BFGS: 36 15:07:35 -158.578583 0.0314 BFGS: 37 15:07:35 -158.577805 0.0349 BFGS: 38 15:07:35 -158.576034 0.0737 BFGS: 39 15:07:35 -158.571237 0.2041 BFGS: 40 15:07:35 -158.592894 0.4255 BFGS: 41 15:07:35 -157.141780 24.3409 BFGS: 42 15:07:35 -158.603387 0.3095 BFGS: 43 15:07:35 -158.614864 0.3876 BFGS: 44 15:07:35 -158.643133 0.5361 BFGS: 45 15:07:35 -158.701234 0.3894 BFGS: 46 15:07:35 -158.748949 0.2199 BFGS: 47 15:07:35 -158.787456 0.2621 BFGS: 48 15:07:35 -158.820782 0.3986 BFGS: 49 15:07:35 -158.848114 0.4961 BFGS: 50 15:07:35 -158.872557 0.6920 BFGS: 51 15:07:35 -158.892383 0.6159 BFGS: 52 15:07:35 -158.906090 0.6013 BFGS: 53 15:07:35 -158.916452 0.2245 BFGS: 54 15:07:35 -158.916208 0.1628 BFGS: 55 15:07:35 -158.919074 0.2173 BFGS: 56 15:07:35 -158.921091 0.3512 BFGS: 57 15:07:35 -158.926116 0.5225 BFGS: 58 15:07:36 -158.930784 0.6188 BFGS: 59 15:07:36 -158.936609 0.6733 BFGS: 60 15:07:36 -158.943578 0.7088 BFGS: 61 15:07:36 -158.951525 0.7312 BFGS: 62 15:07:36 -158.960261 0.7435 BFGS: 63 15:07:36 -158.969619 0.7473 BFGS: 64 15:07:36 -158.979451 0.7434 BFGS: 65 15:07:36 -158.989618 0.7326 BFGS: 66 15:07:37 -158.999992 0.7154 BFGS: 67 15:07:37 -159.010448 0.6921 BFGS: 68 15:07:37 -159.020866 0.6630 BFGS: 69 15:07:37 -159.031129 0.6285 BFGS: 70 15:07:37 -159.041123 0.5888 BFGS: 71 15:07:38 -159.050736 0.5444 BFGS: 72 15:07:38 -159.059859 0.4957 BFGS: 73 15:07:38 -159.068382 0.4430 BFGS: 74 15:07:38 -159.076198 0.3867 BFGS: 75 15:07:38 -159.083191 0.3273 BFGS: 76 15:07:38 -159.089567 0.2650 BFGS: 77 15:07:39 -159.094123 0.2068 BFGS: 78 15:07:39 -159.098070 0.1619 BFGS: 79 15:07:39 -159.100316 0.0981 BFGS: 80 15:07:39 -159.102064 0.0491 BFGS: 81 15:07:39 -159.101934 0.0278 BFGS: 82 15:07:40 -159.103504 0.0233 BFGS: 83 15:07:40 -159.103621 0.0234 BFGS: 84 15:07:40 -159.104138 0.0136 BFGS: 85 15:07:40 -159.104284 0.0140 BFGS: 86 15:07:40 -159.104419 0.0132 BFGS: 87 15:07:40 -159.104412 0.0144 BFGS: 88 15:07:40 -159.104286 0.0147 BFGS: 89 15:07:40 -159.104054 0.0100 BFGS: 90 15:07:41 -159.103865 0.0086 BFGS: 91 15:07:41 -159.103841 0.0076 BFGS: 92 15:07:41 -159.103883 0.0074 BFGS: 93 15:07:41 -159.103957 0.0065 BFGS: 94 15:07:41 -159.104067 0.0050 BFGS: 95 15:07:41 -159.104194 0.0065 BFGS: 96 15:07:42 -159.104303 0.0081 BFGS: 97 15:07:42 -159.104363 0.0134 BFGS: 98 15:07:42 -159.104340 0.0177 BFGS: 99 15:07:42 -159.104236 0.0153 BFGS: 100 15:07:42 -159.104140 0.0076 BFGS: 101 15:07:42 -159.104107 0.0021 BFGS: 102 15:07:42 -159.104102 0.0004 BFGS: 103 15:07:43 -159.104100 0.0001 BFGS: 104 15:07:43 -159.104099 0.0000 BFGS: 105 15:07:43 -159.104098 0.0000 BFGS: 106 15:07:43 -159.104098 0.0000 BFGS: 107 15:07:43 -159.104098 0.0000 BFGS: 108 15:07:43 -159.104098 0.0000 BFGS: 109 15:07:43 -159.104098 0.0000 BFGS: 110 15:07:43 -159.104098 0.0000 BFGS: 111 15:07:43 -159.104098 0.0000 Minimization converged after 111 steps. Maximum force component: 3.252849400907966e-09 eV/Angstrom Maximum stress component: 4.8633580892651295e-11 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 = [[4.82712673e-01 0.00000000e+00 0.00000000e+00] [5.17287327e-01 1.70115338e-34 5.00000000e-01] [9.82712673e-01 5.00000000e-01 0.00000000e+00] [1.72873272e-02 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.84554548e-01 2.50000000e-01] [0.00000000e+00 3.15445452e-01 7.50000000e-01] [5.00000000e-01 1.84554548e-01 2.50000000e-01] [5.00000000e-01 8.15445452e-01 7.50000000e-01] [6.28408079e-01 2.94486746e-01 5.29168842e-01] [3.71591921e-01 7.05513254e-01 2.91688422e-02] [3.71591921e-01 2.94486746e-01 9.70831158e-01] [6.28408079e-01 7.05513254e-01 4.70831158e-01] [1.28408079e-01 7.94486746e-01 5.29168842e-01] [8.71591921e-01 2.05513254e-01 2.91688422e-02] [8.71591921e-01 7.94486746e-01 9.70831158e-01] [1.28408079e-01 2.05513254e-01 4.70831158e-01] [4.43190495e-01 1.70625964e-01 4.36569046e-01] [5.56809505e-01 8.29374036e-01 9.36569046e-01] [5.56809505e-01 1.70625964e-01 6.34309544e-02] [4.43190495e-01 8.29374036e-01 5.63430954e-01] [9.43190495e-01 6.70625964e-01 4.36569046e-01] [5.68095045e-02 3.29374036e-01 9.36569046e-01] [5.68095045e-02 6.70625964e-01 6.34309544e-02] [9.43190495e-01 3.29374036e-01 5.63430954e-01]] cellpar = Cell([4.900534005050851, 8.543200380733818, 8.378606888615662]) forces = [[ 8.23471268e-12 0.00000000e+00 0.00000000e+00] [-8.23471268e-12 0.00000000e+00 0.00000000e+00] [ 8.23471268e-12 0.00000000e+00 0.00000000e+00] [-8.23471268e-12 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 2.96916656e-10 0.00000000e+00] [ 0.00000000e+00 -2.96916656e-10 0.00000000e+00] [ 0.00000000e+00 2.96916656e-10 0.00000000e+00] [ 0.00000000e+00 -2.96916656e-10 0.00000000e+00] [-1.51433325e-09 -9.25578089e-10 -5.98854673e-10] [ 1.51433325e-09 9.25578089e-10 -5.98854673e-10] [ 1.51433325e-09 -9.25578089e-10 5.98854673e-10] [-1.51433325e-09 9.25578089e-10 5.98854673e-10] [-1.51433325e-09 -9.25578089e-10 -5.98854673e-10] [ 1.51433325e-09 9.25578089e-10 -5.98854673e-10] [ 1.51433325e-09 -9.25578089e-10 5.98854673e-10] [-1.51433325e-09 9.25578089e-10 5.98854673e-10] [ 1.51430102e-09 3.14851441e-09 3.25284940e-09] [-1.51430102e-09 -3.14851441e-09 3.25284940e-09] [-1.51430102e-09 3.14851441e-09 -3.25284940e-09] [ 1.51430102e-09 -3.14851441e-09 -3.25284940e-09] [ 1.51430102e-09 3.14851441e-09 3.25284940e-09] [-1.51430102e-09 -3.14851441e-09 3.25284940e-09] [-1.51430102e-09 3.14851441e-09 -3.25284940e-09] [ 1.51430102e-09 -3.14851441e-09 -3.25284940e-09]] stress = [ 4.86335809e-11 9.39300197e-14 -2.88932033e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.533324312731139 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2