element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_36_2a5b_2a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['14.0669', '1.2555645', '0.36251768', '0.65380127', '0.076896279', '0.69604197', '0.5771532', '0.72626998', '0.27567464', '0.62365751', '0.77482174', '0.72757319', '0.98080995', '0.54113515', '0.77204815', '0.12088756', '0.68234935', '0.59305535', '0.071862971', '0.72132696', '0.72895015', '0.25693278', '0.87809698', '0.59318281', '0.27843408', '0.22910884', '0.70459424', '0.048861868', '0.7462678', '0.29456277', '0.71077861', '0.66944199'] Parameter values for parameter set 1: ['14.1557', '1.2501819', '0.36594446', '0.66018274', '0.38902952', '0.68950304', '0.88944865', '0.72727407', '0.17510359', '0.62259511', '0.67482077', '0.72861335', '0.98472657', '0.50349747', '0.76846371', '0.12257334', '0.6647878', '0.592348', '0.069434709', '0.70638341', '0.24578123', '0.76372163', '0.49500808', '0.59221949', '0.28071631', '0.20777804', '0.70402684', '0.048424607', '0.71906753', '0.29379793', '0.71065653', '0.7142764'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.65380127 0.07689628] [0. 0.69604197 0.5771532 ] [0.72757319 0.98080995 0.54113515] [0.77204815 0.12088756 0.68234935] [0.59305535 0.07186297 0.72132696] [0.72895015 0.25693278 0.87809698] [0.59318281 0.27843408 0.22910884] [0. 0.72626998 0.27567464] [0. 0.62365751 0.77482174] [0.70459424 0.04886187 0.7462678 ] [0.29456277 0.71077861 0.66944199]] spacegroup = 36 cell = [[14.0669, 0, 0], [0, 17.6619, 0], [0, 0, 5.0995]] ========================================= Step Time Energy fmax BFGS: 0 14:26:16 -469.500819 0.485685 BFGS: 1 14:26:16 -469.597922 0.389493 BFGS: 2 14:26:16 -469.798454 0.344658 BFGS: 3 14:26:16 -469.851808 0.331849 BFGS: 4 14:26:16 -469.885483 0.178737 BFGS: 5 14:26:18 -469.907807 0.241411 BFGS: 6 14:26:18 -469.936722 0.205361 BFGS: 7 14:26:19 -469.953709 0.197297 BFGS: 8 14:26:21 -469.972064 0.222759 BFGS: 9 14:26:22 -469.990102 0.249441 BFGS: 10 14:26:24 -470.004283 0.258763 BFGS: 11 14:26:25 -470.018343 0.264313 BFGS: 12 14:26:26 -470.033855 0.264699 BFGS: 13 14:26:27 -470.058018 0.329565 BFGS: 14 14:26:29 -470.081437 0.350772 BFGS: 15 14:26:30 -470.104140 0.296194 BFGS: 16 14:26:31 -470.122798 0.297593 BFGS: 17 14:26:33 -470.142794 0.297400 BFGS: 18 14:26:33 -470.163327 0.296574 BFGS: 19 14:26:35 -470.184515 0.291851 BFGS: 20 14:26:36 -470.206230 0.287358 BFGS: 21 14:26:37 -470.228675 0.284748 BFGS: 22 14:26:38 -470.251639 0.300514 BFGS: 23 14:26:38 -470.276006 0.302449 BFGS: 24 14:26:39 -470.299115 0.313074 BFGS: 25 14:26:40 -470.322394 0.319874 BFGS: 26 14:26:41 -470.345973 0.323143 BFGS: 27 14:26:42 -470.369539 0.323822 BFGS: 28 14:26:42 -470.393402 0.320629 BFGS: 29 14:26:43 -470.416515 0.316915 BFGS: 30 14:26:43 -470.439954 0.309241 BFGS: 31 14:26:44 -470.462616 0.300477 BFGS: 32 14:26:44 -470.485136 0.295262 BFGS: 33 14:26:45 -470.507145 0.280333 BFGS: 34 14:26:45 -470.528535 0.288685 BFGS: 35 14:26:46 -470.549402 0.260753 BFGS: 36 14:26:47 -470.569212 0.275490 BFGS: 37 14:26:47 -470.588551 0.226932 BFGS: 38 14:26:48 -470.606410 0.252942 BFGS: 39 14:26:48 -470.623819 0.193840 BFGS: 40 14:26:48 -470.639652 0.210712 BFGS: 41 14:26:49 -470.654813 0.162904 BFGS: 42 14:26:50 -470.668544 0.163791 BFGS: 43 14:26:50 -470.681372 0.124605 BFGS: 44 14:26:51 -470.692632 0.119898 BFGS: 45 14:26:51 -470.703582 0.090013 BFGS: 46 14:26:52 -470.713456 0.084548 BFGS: 47 14:26:53 -470.722284 0.088572 BFGS: 48 14:26:53 -470.730323 0.093325 BFGS: 49 14:26:54 -470.737566 0.105297 BFGS: 50 14:26:54 -470.744801 0.111337 BFGS: 51 14:26:55 -470.751651 0.121900 BFGS: 52 14:26:55 -470.760220 0.138565 BFGS: 53 14:26:56 -470.771032 0.138284 BFGS: 54 14:26:56 -470.779991 0.127125 BFGS: 55 14:26:57 -470.787315 0.156209 BFGS: 56 14:26:57 -470.794834 0.272842 BFGS: 57 14:26:57 -470.799630 0.146625 BFGS: 58 14:26:58 -470.803382 0.343971 BFGS: 59 14:26:58 -470.806750 0.149392 BFGS: 60 14:26:59 -470.810515 0.066432 BFGS: 61 14:26:59 -470.812588 0.113461 BFGS: 62 14:26:59 -470.814193 0.116251 BFGS: 63 14:27:00 -470.815890 0.093800 BFGS: 64 14:27:00 -470.818216 0.097437 BFGS: 65 14:27:01 -470.821125 0.109210 BFGS: 66 14:27:01 -470.824732 0.128211 BFGS: 67 14:27:01 -470.828525 0.085913 BFGS: 68 14:27:02 -470.831917 0.063697 BFGS: 69 14:27:03 -470.834275 0.072960 BFGS: 70 14:27:03 -470.835802 0.056556 BFGS: 71 14:27:03 -470.836977 0.042953 BFGS: 72 14:27:04 -470.838184 0.037832 BFGS: 73 14:27:04 -470.839035 0.045977 BFGS: 74 14:27:05 -470.839525 0.053452 BFGS: 75 14:27:05 -470.839707 0.040905 BFGS: 76 14:27:06 -470.840009 0.034708 BFGS: 77 14:27:06 -470.840385 0.039914 BFGS: 78 14:27:07 -470.841061 0.043053 BFGS: 79 14:27:07 -470.841794 0.042905 BFGS: 80 14:27:08 -470.842521 0.032178 BFGS: 81 14:27:08 -470.842928 0.031454 BFGS: 82 14:27:08 -470.843200 0.029860 BFGS: 83 14:27:09 -470.843439 0.029451 BFGS: 84 14:27:09 -470.843797 0.028224 BFGS: 85 14:27:10 -470.844258 0.028829 BFGS: 86 14:27:10 -470.844723 0.026028 BFGS: 87 14:27:11 -470.845152 0.026229 BFGS: 88 14:27:11 -470.845609 0.043890 BFGS: 89 14:27:12 -470.846152 0.063568 BFGS: 90 14:27:12 -470.846631 0.059293 BFGS: 91 14:27:13 -470.846976 0.029956 BFGS: 92 14:27:14 -470.847260 0.030682 BFGS: 93 14:27:14 -470.847726 0.048315 BFGS: 94 14:27:15 -470.848565 0.076596 BFGS: 95 14:27:15 -470.849814 0.078805 BFGS: 96 14:27:16 -470.850935 0.036634 BFGS: 97 14:27:16 -470.851696 0.023732 BFGS: 98 14:27:16 -470.852107 0.049215 BFGS: 99 14:27:17 -470.852572 0.057278 BFGS: 100 14:27:17 -470.852767 0.037677 BFGS: 101 14:27:18 -470.852952 0.011929 BFGS: 102 14:27:18 -470.853047 0.011813 BFGS: 103 14:27:19 -470.853184 0.022369 BFGS: 104 14:27:19 -470.853497 0.033655 BFGS: 105 14:27:20 -470.853978 0.037193 BFGS: 106 14:27:20 -470.854614 0.027724 BFGS: 107 14:27:20 -470.855227 0.035224 BFGS: 108 14:27:21 -470.855769 0.044763 BFGS: 109 14:27:21 -470.856289 0.046774 BFGS: 110 14:27:21 -470.856844 0.044654 BFGS: 111 14:27:22 -470.857341 0.025121 BFGS: 112 14:27:22 -470.857680 0.014796 BFGS: 113 14:27:22 -470.857861 0.014221 BFGS: 114 14:27:22 -470.857956 0.011804 BFGS: 115 14:27:22 -470.857962 0.005224 BFGS: 116 14:27:23 -470.857910 0.003415 BFGS: 117 14:27:23 -470.857869 0.003653 BFGS: 118 14:27:23 -470.857851 0.003776 BFGS: 119 14:27:23 -470.857837 0.003900 BFGS: 120 14:27:23 -470.857833 0.003925 BFGS: 121 14:27:23 -470.857848 0.003784 BFGS: 122 14:27:23 -470.857881 0.003445 BFGS: 123 14:27:24 -470.857914 0.003103 BFGS: 124 14:27:24 -470.857942 0.002963 BFGS: 125 14:27:24 -470.857972 0.005147 BFGS: 126 14:27:24 -470.857996 0.008280 BFGS: 127 14:27:25 -470.857995 0.009116 BFGS: 128 14:27:25 -470.857955 0.005595 BFGS: 129 14:27:25 -470.857911 0.002774 BFGS: 130 14:27:25 -470.857889 0.003127 BFGS: 131 14:27:26 -470.857877 0.006608 BFGS: 132 14:27:26 -470.857883 0.009872 BFGS: 133 14:27:26 -470.857928 0.010253 BFGS: 134 14:27:26 -470.857997 0.005873 BFGS: 135 14:27:27 -470.858037 0.001419 BFGS: 136 14:27:27 -470.858044 0.000068 BFGS: 137 14:27:27 -470.858043 0.000020 BFGS: 138 14:27:27 -470.858043 0.000009 BFGS: 139 14:27:27 -470.858043 0.000002 BFGS: 140 14:27:28 -470.858043 0.000001 BFGS: 141 14:27:28 -470.858043 0.000000 BFGS: 142 14:27:28 -470.858043 0.000000 BFGS: 143 14:27:28 -470.858043 0.000000 BFGS: 144 14:27:29 -470.858043 0.000000 BFGS: 145 14:27:29 -470.858043 0.000000 BFGS: 146 14:27:29 -470.858043 0.000001 BFGS: 147 14:27:29 -470.858043 0.000001 BFGS: 148 14:27:30 -470.858043 0.000002 BFGS: 149 14:27:30 -470.858043 0.000002 BFGS: 150 14:27:30 -470.858043 0.000001 BFGS: 151 14:27:30 -470.858043 0.000000 BFGS: 152 14:27:31 -470.858043 0.000000 BFGS: 153 14:27:31 -470.858043 0.000001 BFGS: 154 14:27:31 -470.858043 0.000001 BFGS: 155 14:27:31 -470.858043 0.000001 BFGS: 156 14:27:31 -470.858043 0.000001 BFGS: 157 14:27:32 -470.858043 0.000000 BFGS: 158 14:27:32 -470.858043 0.000000 BFGS: 159 14:27:32 -470.858043 0.000001 BFGS: 160 14:27:32 -470.858043 0.000001 BFGS: 161 14:27:32 -470.858043 0.000000 BFGS: 162 14:27:32 -470.858043 0.000000 BFGS: 163 14:27:33 -470.858043 0.000000 BFGS: 164 14:27:33 -470.858043 0.000001 BFGS: 165 14:27:33 -470.858043 0.000000 BFGS: 166 14:27:33 -470.858043 0.000001 BFGS: 167 14:27:33 -470.858043 0.000001 BFGS: 168 14:27:34 -470.858043 0.000000 BFGS: 169 14:27:34 -470.858043 0.000000 BFGS: 170 14:27:34 -470.858043 0.000000 BFGS: 171 14:27:34 -470.858043 0.000000 BFGS: 172 14:27:34 -470.858043 0.000000 BFGS: 173 14:27:35 -470.858043 0.000000 BFGS: 174 14:27:35 -470.858043 0.000001 BFGS: 175 14:27:35 -470.858043 0.000000 BFGS: 176 14:27:35 -470.858043 0.000000 BFGS: 177 14:27:35 -470.858043 0.000000 BFGS: 178 14:27:36 -470.858043 0.000000 BFGS: 179 14:27:36 -470.858043 0.000000 BFGS: 180 14:27:36 -470.858043 0.000000 BFGS: 181 14:27:37 -470.858043 0.000000 BFGS: 182 14:27:37 -470.858043 0.000000 BFGS: 183 14:27:37 -470.858043 0.000000 BFGS: 184 14:27:37 -470.858043 0.000000 BFGS: 185 14:27:37 -470.858043 0.000000 BFGS: 186 14:27:37 -470.858043 0.000000 BFGS: 187 14:27:38 -470.858043 0.000001 BFGS: 188 14:27:38 -470.858043 0.000000 BFGS: 189 14:27:38 -470.858043 0.000000 BFGS: 190 14:27:38 -470.858043 0.000000 BFGS: 191 14:27:38 -470.858043 0.000000 BFGS: 192 14:27:38 -470.858043 0.000000 BFGS: 193 14:27:39 -470.858043 0.000001 BFGS: 194 14:27:39 -470.858043 0.000000 BFGS: 195 14:27:39 -470.858043 0.000000 BFGS: 196 14:27:39 -470.858043 0.000000 BFGS: 197 14:27:39 -470.858043 0.000000 BFGS: 198 14:27:40 -470.858043 0.000000 BFGS: 199 14:27:40 -470.858043 0.000000 BFGS: 200 14:27:40 -470.858043 0.000000 BFGS: 201 14:27:40 -470.858043 0.000000 BFGS: 202 14:27:41 -470.858043 0.000000 BFGS: 203 14:27:41 -470.858043 0.000000 BFGS: 204 14:27:41 -470.858043 0.000000 BFGS: 205 14:27:41 -470.858043 0.000000 Minimization converged after 205 steps. Maximum force component: 5.048609375151552e-09 eV/Angstrom Maximum stress component: 4.282100559626723e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.41281897e-01 1.10902112e-01] [0.00000000e+00 3.58718103e-01 6.10902112e-01] [5.00000000e-01 1.41281897e-01 1.10902112e-01] [5.00000000e-01 8.58718103e-01 6.10902112e-01] [0.00000000e+00 6.95950398e-01 6.11654096e-01] [0.00000000e+00 3.04049602e-01 1.11654096e-01] [5.00000000e-01 1.95950398e-01 6.11654096e-01] [5.00000000e-01 8.04049602e-01 1.11654096e-01] [7.28240132e-01 9.73202041e-01 5.63721589e-01] [2.71759868e-01 2.67979594e-02 6.37215887e-02] [7.28240132e-01 2.67979594e-02 6.37215887e-02] [2.71759868e-01 9.73202041e-01 5.63721589e-01] [2.28240132e-01 4.73202041e-01 5.63721589e-01] [7.71759868e-01 5.26797959e-01 6.37215887e-02] [2.28240132e-01 5.26797959e-01 6.37215887e-02] [7.71759868e-01 4.73202041e-01 5.63721589e-01] [7.74598775e-01 1.20440179e-01 6.54248068e-01] [2.25401225e-01 8.79559821e-01 1.54248068e-01] [7.74598775e-01 8.79559821e-01 1.54248068e-01] [2.25401225e-01 1.20440179e-01 6.54248068e-01] [2.74598775e-01 6.20440179e-01 6.54248068e-01] [7.25401225e-01 3.79559821e-01 1.54248068e-01] [2.74598775e-01 3.79559821e-01 1.54248068e-01] [7.25401225e-01 6.20440179e-01 6.54248068e-01] [5.94846388e-01 6.97281597e-02 7.13563977e-01] [4.05153612e-01 9.30271840e-01 2.13563977e-01] [5.94846388e-01 9.30271840e-01 2.13563977e-01] [4.05153612e-01 6.97281597e-02 7.13563977e-01] [9.48463881e-02 5.69728160e-01 7.13563977e-01] [9.05153612e-01 4.30271840e-01 2.13563977e-01] [9.48463881e-02 4.30271840e-01 2.13563977e-01] [9.05153612e-01 5.69728160e-01 7.13563977e-01] [7.16944646e-01 2.56442528e-01 8.40275245e-01] [2.83055354e-01 7.43557472e-01 3.40275245e-01] [7.16944646e-01 7.43557472e-01 3.40275245e-01] [2.83055354e-01 2.56442528e-01 8.40275245e-01] [2.16944646e-01 7.56442528e-01 8.40275245e-01] [7.83055354e-01 2.43557472e-01 3.40275245e-01] [2.16944646e-01 2.43557472e-01 3.40275245e-01] [7.83055354e-01 7.56442528e-01 8.40275245e-01] [5.96496464e-01 2.69518163e-01 2.43920391e-01] [4.03503536e-01 7.30481837e-01 7.43920391e-01] [5.96496464e-01 7.30481837e-01 7.43920391e-01] [4.03503536e-01 2.69518163e-01 2.43920391e-01] [9.64964641e-02 7.69518163e-01 2.43920391e-01] [9.03503536e-01 2.30481837e-01 7.43920391e-01] [9.64964641e-02 2.30481837e-01 7.43920391e-01] [9.03503536e-01 7.69518163e-01 2.43920391e-01] [2.52732003e-37 7.18231395e-01 2.96131205e-01] [0.00000000e+00 2.81768605e-01 7.96131205e-01] [5.00000000e-01 2.18231395e-01 2.96131205e-01] [5.00000000e-01 7.81768605e-01 7.96131205e-01] [0.00000000e+00 6.19028988e-01 7.95725890e-01] [9.11558787e-37 3.80971012e-01 2.95725890e-01] [5.00000000e-01 1.19028988e-01 7.95725890e-01] [5.00000000e-01 8.80971012e-01 2.95725890e-01] [7.08154559e-01 4.86810537e-02 7.51508421e-01] [2.91845441e-01 9.51318946e-01 2.51508421e-01] [7.08154559e-01 9.51318946e-01 2.51508421e-01] [2.91845441e-01 4.86810537e-02 7.51508421e-01] [2.08154559e-01 5.48681054e-01 7.51508421e-01] [7.91845441e-01 4.51318946e-01 2.51508421e-01] [2.08154559e-01 4.51318946e-01 2.51508421e-01] [7.91845441e-01 5.48681054e-01 7.51508421e-01] [2.93342178e-01 7.12852409e-01 6.45555658e-01] [7.06657822e-01 2.87147591e-01 1.45555658e-01] [2.93342178e-01 2.87147591e-01 1.45555658e-01] [7.06657822e-01 7.12852409e-01 6.45555658e-01] [7.93342178e-01 2.12852409e-01 6.45555658e-01] [2.06657822e-01 7.87147591e-01 1.45555658e-01] [7.93342178e-01 7.87147591e-01 1.45555658e-01] [2.06657822e-01 2.12852409e-01 6.45555658e-01]] cellpar = Cell([13.620543262889482, 17.174518851653545, 4.9576070043830995]) forces = [[ 0.00000000e+00 -1.99163768e-09 1.68650114e-10] [ 0.00000000e+00 1.99163768e-09 1.68650114e-10] [ 0.00000000e+00 -1.99163768e-09 1.68650114e-10] [ 0.00000000e+00 1.99163768e-09 1.68650114e-10] [ 0.00000000e+00 -4.03606041e-10 1.17009666e-09] [ 0.00000000e+00 4.03606041e-10 1.17009666e-09] [ 0.00000000e+00 -4.03606041e-10 1.17009666e-09] [ 0.00000000e+00 4.03606041e-10 1.17009666e-09] [-3.82668811e-10 -4.32242693e-10 2.80635764e-10] [ 3.82668811e-10 4.32242693e-10 2.80635764e-10] [-3.82668811e-10 4.32242693e-10 2.80635764e-10] [ 3.82668811e-10 -4.32242693e-10 2.80635764e-10] [-3.82668811e-10 -4.32242693e-10 2.80635764e-10] [ 3.82668811e-10 4.32242693e-10 2.80635764e-10] [-3.82668811e-10 4.32242693e-10 2.80635764e-10] [ 3.82668811e-10 -4.32242693e-10 2.80635764e-10] [-3.71748498e-10 1.76667868e-10 -2.53737537e-10] [ 3.71748498e-10 -1.76667868e-10 -2.53737537e-10] [-3.71748498e-10 -1.76667868e-10 -2.53737537e-10] [ 3.71748498e-10 1.76667868e-10 -2.53737537e-10] [-3.71748498e-10 1.76667868e-10 -2.53737537e-10] [ 3.71748498e-10 -1.76667868e-10 -2.53737537e-10] [-3.71748498e-10 -1.76667868e-10 -2.53737537e-10] [ 3.71748498e-10 1.76667868e-10 -2.53737537e-10] [-1.18230656e-09 4.10150305e-10 1.34063065e-10] [ 1.18230656e-09 -4.10150305e-10 1.34063065e-10] [-1.18230656e-09 -4.10150305e-10 1.34063065e-10] [ 1.18230656e-09 4.10150305e-10 1.34063065e-10] [-1.18230656e-09 4.10150305e-10 1.34063065e-10] [ 1.18230656e-09 -4.10150305e-10 1.34063065e-10] [-1.18230656e-09 -4.10150305e-10 1.34063065e-10] [ 1.18230656e-09 4.10150305e-10 1.34063065e-10] [-4.54844348e-10 -4.40459011e-11 -3.47482295e-10] [ 4.54844348e-10 4.40459011e-11 -3.47482295e-10] [-4.54844348e-10 4.40459011e-11 -3.47482295e-10] [ 4.54844348e-10 -4.40459011e-11 -3.47482295e-10] [-4.54844348e-10 -4.40459011e-11 -3.47482295e-10] [ 4.54844348e-10 4.40459011e-11 -3.47482295e-10] [-4.54844348e-10 4.40459011e-11 -3.47482295e-10] [ 4.54844348e-10 -4.40459011e-11 -3.47482295e-10] [ 3.40578966e-10 -1.16793369e-09 -8.91793780e-11] [-3.40578966e-10 1.16793369e-09 -8.91793780e-11] [ 3.40578966e-10 1.16793369e-09 -8.91793780e-11] [-3.40578966e-10 -1.16793369e-09 -8.91793780e-11] [ 3.40578966e-10 -1.16793369e-09 -8.91793780e-11] [-3.40578966e-10 1.16793369e-09 -8.91793780e-11] [ 3.40578966e-10 1.16793369e-09 -8.91793780e-11] [-3.40578966e-10 -1.16793369e-09 -8.91793780e-11] [ 0.00000000e+00 5.04860938e-09 -9.88060769e-10] [ 0.00000000e+00 -5.04860938e-09 -9.88060769e-10] [ 0.00000000e+00 5.04860938e-09 -9.88060769e-10] [ 0.00000000e+00 -5.04860938e-09 -9.88060769e-10] [ 0.00000000e+00 -1.52225892e-09 -8.24965862e-10] [ 0.00000000e+00 1.52225892e-09 -8.24965862e-10] [ 0.00000000e+00 -1.52225892e-09 -8.24965862e-10] [ 0.00000000e+00 1.52225892e-09 -8.24965862e-10] [ 1.05294485e-09 1.15868913e-10 -9.74825655e-11] [-1.05294485e-09 -1.15868913e-10 -9.74825655e-11] [ 1.05294485e-09 -1.15868913e-10 -9.74825655e-11] [-1.05294485e-09 1.15868913e-10 -9.74825655e-11] [ 1.05294485e-09 1.15868913e-10 -9.74825655e-11] [-1.05294485e-09 -1.15868913e-10 -9.74825655e-11] [ 1.05294485e-09 -1.15868913e-10 -9.74825655e-11] [-1.05294485e-09 1.15868913e-10 -9.74825655e-11] [ 1.58957844e-09 -4.79917080e-10 6.10324293e-10] [-1.58957844e-09 4.79917080e-10 6.10324293e-10] [ 1.58957844e-09 4.79917080e-10 6.10324293e-10] [-1.58957844e-09 -4.79917080e-10 6.10324293e-10] [ 1.58957844e-09 -4.79917080e-10 6.10324293e-10] [-1.58957844e-09 4.79917080e-10 6.10324293e-10] [ 1.58957844e-09 4.79917080e-10 6.10324293e-10] [-1.58957844e-09 -4.79917080e-10 6.10324293e-10]] stress = [ 6.13565581e-13 -2.21390522e-11 -4.28210056e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.4436884224742865 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.66018274 0.38902952] [0. 0.68950304 0.88944865] [0.72861335 0.98472657 0.50349747] [0.76846371 0.12257334 0.6647878 ] [0.592348 0.06943471 0.70638341] [0.24578123 0.76372163 0.49500808] [0.59221949 0.28071631 0.20777804] [0. 0.72727407 0.17510359] [0. 0.62259511 0.67482077] [0.70402684 0.04842461 0.71906753] [0.29379793 0.71065653 0.7142764 ]] spacegroup = 36 cell = [[14.1557, 0, 0], [0, 17.6972, 0], [0, 0, 5.1802]] ========================================= Step Time Energy fmax BFGS: 0 14:27:45 -469.202164 0.594564 BFGS: 1 14:27:45 -469.300580 0.444363 BFGS: 2 14:27:45 -469.414014 0.350429 BFGS: 3 14:27:46 -469.541603 0.233710 BFGS: 4 14:27:46 -469.574841 0.198262 BFGS: 5 14:27:46 -469.607702 0.194404 BFGS: 6 14:27:47 -469.640853 0.265238 BFGS: 7 14:27:47 -469.682814 0.262975 BFGS: 8 14:27:47 -469.716018 0.254825 BFGS: 9 14:27:47 -469.740182 0.269560 BFGS: 10 14:27:47 -469.755831 0.268065 BFGS: 11 14:27:47 -469.769158 0.278418 BFGS: 12 14:27:47 -469.786755 0.294014 BFGS: 13 14:27:47 -469.810587 0.321824 BFGS: 14 14:27:47 -469.835328 0.343973 BFGS: 15 14:27:47 -469.860643 0.391034 BFGS: 16 14:27:48 -469.886005 0.393976 BFGS: 17 14:27:48 -469.910923 0.381138 BFGS: 18 14:27:48 -469.935246 0.387289 BFGS: 19 14:27:48 -469.959078 0.392113 BFGS: 20 14:27:48 -469.982643 0.396156 BFGS: 21 14:27:48 -470.006174 0.399745 BFGS: 22 14:27:48 -470.029857 0.402971 BFGS: 23 14:27:48 -470.054588 0.406136 BFGS: 24 14:27:48 -470.078506 0.408486 BFGS: 25 14:27:48 -470.102982 0.409391 BFGS: 26 14:27:48 -470.127793 0.405111 BFGS: 27 14:27:48 -470.152971 0.395343 BFGS: 28 14:27:48 -470.177685 0.384339 BFGS: 29 14:27:48 -470.203258 0.393006 BFGS: 30 14:27:48 -470.228887 0.398406 BFGS: 31 14:27:48 -470.254163 0.401555 BFGS: 32 14:27:48 -470.279195 0.402748 BFGS: 33 14:27:48 -470.303894 0.401906 BFGS: 34 14:27:49 -470.328183 0.398840 BFGS: 35 14:27:49 -470.352893 0.396207 BFGS: 36 14:27:49 -470.377850 0.392539 BFGS: 37 14:27:49 -470.402560 0.388476 BFGS: 38 14:27:49 -470.427050 0.383422 BFGS: 39 14:27:49 -470.451803 0.389709 BFGS: 40 14:27:49 -470.476510 0.414339 BFGS: 41 14:27:49 -470.501444 0.424159 BFGS: 42 14:27:49 -470.526486 0.450366 BFGS: 43 14:27:49 -470.551811 0.452455 BFGS: 44 14:27:50 -470.577273 0.487088 BFGS: 45 14:27:50 -470.603033 0.474477 BFGS: 46 14:27:50 -470.628879 0.521053 BFGS: 47 14:27:50 -470.654980 0.502731 BFGS: 48 14:27:51 -470.681244 0.540449 BFGS: 49 14:27:51 -470.707728 0.532840 BFGS: 50 14:27:51 -470.734471 0.558921 BFGS: 51 14:27:51 -470.761349 0.555193 BFGS: 52 14:27:52 -470.788474 0.576890 BFGS: 53 14:27:52 -470.815573 0.569619 BFGS: 54 14:27:52 -470.842861 0.592786 BFGS: 55 14:27:52 -470.869836 0.573810 BFGS: 56 14:27:53 -470.896932 0.605857 BFGS: 57 14:27:53 -470.923287 0.567383 BFGS: 58 14:27:53 -470.949652 0.602281 BFGS: 59 14:27:54 -470.975035 0.555639 BFGS: 60 14:27:54 -471.000149 0.570688 BFGS: 61 14:27:54 -471.025002 0.525156 BFGS: 62 14:27:54 -471.049194 0.501671 BFGS: 63 14:27:55 -471.070711 0.486674 BFGS: 64 14:27:55 -471.092708 0.425962 BFGS: 65 14:27:55 -471.110819 0.447711 BFGS: 66 14:27:56 -471.129828 0.343556 BFGS: 67 14:27:56 -471.145042 0.359112 BFGS: 68 14:27:56 -471.159175 0.313562 BFGS: 69 14:27:56 -471.172071 0.264895 BFGS: 70 14:27:56 -471.183450 0.269424 BFGS: 71 14:27:56 -471.194722 0.217085 BFGS: 72 14:27:57 -471.203963 0.196032 BFGS: 73 14:27:57 -471.213082 0.182246 BFGS: 74 14:27:57 -471.222504 0.186505 BFGS: 75 14:27:57 -471.232019 0.183287 BFGS: 76 14:27:57 -471.241994 0.171693 BFGS: 77 14:27:58 -471.258100 0.143706 BFGS: 78 14:27:58 -471.269161 0.124776 BFGS: 79 14:27:58 -471.276218 0.116287 BFGS: 80 14:27:59 -471.283070 0.117375 BFGS: 81 14:27:59 -471.291603 0.108378 BFGS: 82 14:27:59 -471.299545 0.069788 BFGS: 83 14:27:59 -471.304052 0.069021 BFGS: 84 14:28:00 -471.306543 0.057949 BFGS: 85 14:28:00 -471.307893 0.051993 BFGS: 86 14:28:00 -471.309375 0.055791 BFGS: 87 14:28:00 -471.309675 0.043917 BFGS: 88 14:28:01 -471.310245 0.034878 BFGS: 89 14:28:01 -471.310809 0.028805 BFGS: 90 14:28:01 -471.311606 0.021596 BFGS: 91 14:28:01 -471.312304 0.023432 BFGS: 92 14:28:02 -471.312848 0.026332 BFGS: 93 14:28:02 -471.313204 0.025117 BFGS: 94 14:28:02 -471.313410 0.020392 BFGS: 95 14:28:02 -471.313539 0.018244 BFGS: 96 14:28:03 -471.313618 0.021669 BFGS: 97 14:28:03 -471.313727 0.025043 BFGS: 98 14:28:03 -471.313849 0.022720 BFGS: 99 14:28:03 -471.313998 0.024298 BFGS: 100 14:28:04 -471.314120 0.019030 BFGS: 101 14:28:04 -471.314244 0.012898 BFGS: 102 14:28:04 -471.314381 0.012981 BFGS: 103 14:28:04 -471.314517 0.011929 BFGS: 104 14:28:05 -471.314590 0.011219 BFGS: 105 14:28:05 -471.314613 0.014934 BFGS: 106 14:28:05 -471.314619 0.018986 BFGS: 107 14:28:06 -471.314636 0.023268 BFGS: 108 14:28:06 -471.314665 0.025883 BFGS: 109 14:28:06 -471.314704 0.025458 BFGS: 110 14:28:07 -471.314741 0.023705 BFGS: 111 14:28:07 -471.314778 0.022484 BFGS: 112 14:28:07 -471.314809 0.021976 BFGS: 113 14:28:07 -471.314821 0.022477 BFGS: 114 14:28:08 -471.314820 0.023202 BFGS: 115 14:28:08 -471.314814 0.024133 BFGS: 116 14:28:08 -471.314808 0.025178 BFGS: 117 14:28:08 -471.314802 0.026016 BFGS: 118 14:28:09 -471.314809 0.025317 BFGS: 119 14:28:09 -471.314838 0.021921 BFGS: 120 14:28:09 -471.314891 0.016530 BFGS: 121 14:28:09 -471.314952 0.012185 BFGS: 122 14:28:10 -471.315002 0.010508 BFGS: 123 14:28:10 -471.315033 0.010145 BFGS: 124 14:28:10 -471.315047 0.009619 BFGS: 125 14:28:10 -471.315047 0.009389 BFGS: 126 14:28:11 -471.315035 0.010280 BFGS: 127 14:28:11 -471.315016 0.007507 BFGS: 128 14:28:11 -471.315010 0.003826 BFGS: 129 14:28:12 -471.315016 0.003812 BFGS: 130 14:28:12 -471.315023 0.003810 BFGS: 131 14:28:12 -471.315034 0.003769 BFGS: 132 14:28:13 -471.315048 0.003668 BFGS: 133 14:28:13 -471.315066 0.003459 BFGS: 134 14:28:13 -471.315087 0.003122 BFGS: 135 14:28:13 -471.315116 0.003060 BFGS: 136 14:28:14 -471.315152 0.003504 BFGS: 137 14:28:14 -471.315185 0.003633 BFGS: 138 14:28:14 -471.315201 0.003362 BFGS: 139 14:28:14 -471.315196 0.003909 BFGS: 140 14:28:15 -471.315172 0.003932 BFGS: 141 14:28:15 -471.315136 0.002526 BFGS: 142 14:28:15 -471.315112 0.002063 BFGS: 143 14:28:16 -471.315108 0.001951 BFGS: 144 14:28:16 -471.315112 0.002011 BFGS: 145 14:28:16 -471.315116 0.002527 BFGS: 146 14:28:16 -471.315121 0.003244 BFGS: 147 14:28:16 -471.315130 0.004370 BFGS: 148 14:28:17 -471.315145 0.005598 BFGS: 149 14:28:17 -471.315175 0.006733 BFGS: 150 14:28:17 -471.315205 0.006359 BFGS: 151 14:28:17 -471.315218 0.004801 BFGS: 152 14:28:17 -471.315218 0.003845 BFGS: 153 14:28:18 -471.315216 0.003500 BFGS: 154 14:28:18 -471.315214 0.003222 BFGS: 155 14:28:18 -471.315214 0.003175 BFGS: 156 14:28:19 -471.315214 0.002965 BFGS: 157 14:28:19 -471.315214 0.002822 BFGS: 158 14:28:19 -471.315213 0.002600 BFGS: 159 14:28:19 -471.315213 0.003079 BFGS: 160 14:28:20 -471.315214 0.004455 BFGS: 161 14:28:20 -471.315217 0.006450 BFGS: 162 14:28:20 -471.315225 0.008582 BFGS: 163 14:28:21 -471.315241 0.009097 BFGS: 164 14:28:21 -471.315258 0.006075 BFGS: 165 14:28:21 -471.315267 0.001986 BFGS: 166 14:28:21 -471.315268 0.001034 BFGS: 167 14:28:22 -471.315268 0.000925 BFGS: 168 14:28:22 -471.315268 0.000921 BFGS: 169 14:28:22 -471.315267 0.000934 BFGS: 170 14:28:22 -471.315267 0.000943 BFGS: 171 14:28:23 -471.315267 0.000976 BFGS: 172 14:28:23 -471.315266 0.001015 BFGS: 173 14:28:23 -471.315265 0.001069 BFGS: 174 14:28:23 -471.315264 0.001104 BFGS: 175 14:28:24 -471.315262 0.001170 BFGS: 176 14:28:24 -471.315262 0.001020 BFGS: 177 14:28:24 -471.315265 0.000524 BFGS: 178 14:28:24 -471.315268 0.000108 BFGS: 179 14:28:25 -471.315269 0.000010 BFGS: 180 14:28:25 -471.315269 0.000002 BFGS: 181 14:28:25 -471.315269 0.000000 BFGS: 182 14:28:25 -471.315269 0.000000 BFGS: 183 14:28:26 -471.315269 0.000001 BFGS: 184 14:28:26 -471.315269 0.000000 BFGS: 185 14:28:26 -471.315269 0.000000 BFGS: 186 14:28:26 -471.315269 0.000000 BFGS: 187 14:28:26 -471.315269 0.000001 BFGS: 188 14:28:26 -471.315269 0.000000 BFGS: 189 14:28:27 -471.315269 0.000000 BFGS: 190 14:28:27 -471.315269 0.000000 BFGS: 191 14:28:27 -471.315269 0.000000 BFGS: 192 14:28:27 -471.315269 0.000000 BFGS: 193 14:28:27 -471.315269 0.000000 BFGS: 194 14:28:27 -471.315269 0.000000 BFGS: 195 14:28:28 -471.315269 0.000000 BFGS: 196 14:28:28 -471.315269 0.000000 BFGS: 197 14:28:28 -471.315269 0.000000 BFGS: 198 14:28:28 -471.315269 0.000000 BFGS: 199 14:28:28 -471.315269 0.000000 BFGS: 200 14:28:28 -471.315269 0.000000 BFGS: 201 14:28:29 -471.315269 0.000000 BFGS: 202 14:28:29 -471.315269 0.000000 BFGS: 203 14:28:29 -471.315269 0.000000 BFGS: 204 14:28:29 -471.315269 0.000002 BFGS: 205 14:28:29 -471.315269 0.000001 BFGS: 206 14:28:29 -471.315269 0.000000 BFGS: 207 14:28:30 -471.315269 0.000000 BFGS: 208 14:28:30 -471.315269 0.000001 BFGS: 209 14:28:30 -471.315269 0.000001 BFGS: 210 14:28:30 -471.315269 0.000000 BFGS: 211 14:28:30 -471.315269 0.000000 BFGS: 212 14:28:30 -471.315269 0.000000 BFGS: 213 14:28:30 -471.315269 0.000000 BFGS: 214 14:28:31 -471.315269 0.000000 BFGS: 215 14:28:31 -471.315269 0.000000 BFGS: 216 14:28:31 -471.315269 0.000000 BFGS: 217 14:28:31 -471.315269 0.000000 BFGS: 218 14:28:32 -471.315269 0.000001 BFGS: 219 14:28:32 -471.315269 0.000000 BFGS: 220 14:28:32 -471.315269 0.000001 BFGS: 221 14:28:32 -471.315269 0.000000 BFGS: 222 14:28:33 -471.315269 0.000000 BFGS: 223 14:28:33 -471.315269 0.000000 BFGS: 224 14:28:33 -471.315269 0.000001 BFGS: 225 14:28:33 -471.315269 0.000000 BFGS: 226 14:28:33 -471.315269 0.000001 BFGS: 227 14:28:33 -471.315269 0.000000 BFGS: 228 14:28:34 -471.315269 0.000000 BFGS: 229 14:28:34 -471.315269 0.000001 BFGS: 230 14:28:34 -471.315269 0.000001 BFGS: 231 14:28:34 -471.315269 0.000000 BFGS: 232 14:28:34 -471.315269 0.000000 BFGS: 233 14:28:34 -471.315269 0.000000 BFGS: 234 14:28:34 -471.315269 0.000000 BFGS: 235 14:28:35 -471.315269 0.000000 BFGS: 236 14:28:35 -471.315269 0.000000 BFGS: 237 14:28:35 -471.315269 0.000000 BFGS: 238 14:28:35 -471.315269 0.000000 BFGS: 239 14:28:35 -471.315269 0.000000 BFGS: 240 14:28:35 -471.315269 0.000000 BFGS: 241 14:28:35 -471.315269 0.000001 BFGS: 242 14:28:36 -471.315269 0.000000 BFGS: 243 14:28:36 -471.315269 0.000000 BFGS: 244 14:28:36 -471.315269 0.000000 BFGS: 245 14:28:36 -471.315269 0.000000 BFGS: 246 14:28:36 -471.315269 0.000001 BFGS: 247 14:28:36 -471.315269 0.000000 BFGS: 248 14:28:36 -471.315269 0.000000 BFGS: 249 14:28:37 -471.315269 0.000000 BFGS: 250 14:28:37 -471.315269 0.000000 BFGS: 251 14:28:37 -471.315269 0.000000 BFGS: 252 14:28:37 -471.315269 0.000000 BFGS: 253 14:28:37 -471.315269 0.000000 BFGS: 254 14:28:37 -471.315269 0.000000 BFGS: 255 14:28:37 -471.315269 0.000000 BFGS: 256 14:28:38 -471.315269 0.000001 BFGS: 257 14:28:38 -471.315269 0.000001 BFGS: 258 14:28:38 -471.315269 0.000000 BFGS: 259 14:28:38 -471.315269 0.000000 BFGS: 260 14:28:38 -471.315269 0.000000 BFGS: 261 14:28:38 -471.315269 0.000000 BFGS: 262 14:28:38 -471.315269 0.000000 BFGS: 263 14:28:39 -471.315269 0.000000 BFGS: 264 14:28:39 -471.315269 0.000000 BFGS: 265 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14:28:57 -471.315269 0.000000 BFGS: 391 14:28:57 -471.315269 0.000000 BFGS: 392 14:28:57 -471.315269 0.000000 BFGS: 393 14:28:57 -471.315269 0.000000 BFGS: 394 14:28:57 -471.315269 0.000000 BFGS: 395 14:28:57 -471.315269 0.000000 BFGS: 396 14:28:58 -471.315269 0.000000 BFGS: 397 14:28:58 -471.315269 0.000000 BFGS: 398 14:28:58 -471.315269 0.000000 BFGS: 399 14:28:58 -471.315269 0.000000 BFGS: 400 14:28:58 -471.315269 0.000000 BFGS: 401 14:28:58 -471.315269 0.000000 BFGS: 402 14:28:58 -471.315269 0.000000 BFGS: 403 14:28:58 -471.315269 0.000000 BFGS: 404 14:28:58 -471.315269 0.000001 BFGS: 405 14:28:58 -471.315269 0.000000 BFGS: 406 14:28:58 -471.315269 0.000000 BFGS: 407 14:28:58 -471.315269 0.000000 BFGS: 408 14:28:59 -471.315269 0.000000 BFGS: 409 14:28:59 -471.315269 0.000000 BFGS: 410 14:28:59 -471.315269 0.000000 BFGS: 411 14:28:59 -471.315269 0.000000 BFGS: 412 14:28:59 -471.315269 0.000000 BFGS: 413 14:28:59 -471.315269 0.000000 BFGS: 414 14:28:59 -471.315269 0.000000 BFGS: 415 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14:29:14 -471.315269 0.000000 BFGS: 516 14:29:14 -471.315269 0.000000 BFGS: 517 14:29:15 -471.315269 0.000000 BFGS: 518 14:29:15 -471.315269 0.000000 BFGS: 519 14:29:15 -471.315269 0.000000 BFGS: 520 14:29:15 -471.315269 0.000000 BFGS: 521 14:29:15 -471.315269 0.000000 BFGS: 522 14:29:15 -471.315269 0.000000 BFGS: 523 14:29:15 -471.315269 0.000000 BFGS: 524 14:29:16 -471.315269 0.000000 BFGS: 525 14:29:16 -471.315269 0.000001 BFGS: 526 14:29:16 -471.315269 0.000000 BFGS: 527 14:29:16 -471.315269 0.000000 BFGS: 528 14:29:16 -471.315269 0.000000 BFGS: 529 14:29:16 -471.315269 0.000000 BFGS: 530 14:29:17 -471.315269 0.000000 BFGS: 531 14:29:17 -471.315269 0.000000 BFGS: 532 14:29:17 -471.315269 0.000000 BFGS: 533 14:29:17 -471.315269 0.000000 BFGS: 534 14:29:17 -471.315269 0.000000 BFGS: 535 14:29:18 -471.315269 0.000000 BFGS: 536 14:29:18 -471.315269 0.000000 BFGS: 537 14:29:18 -471.315269 0.000000 BFGS: 538 14:29:18 -471.315269 0.000000 BFGS: 539 14:29:19 -471.315269 0.000000 BFGS: 540 14:29:19 -471.315269 0.000000 BFGS: 541 14:29:19 -471.315269 0.000000 BFGS: 542 14:29:19 -471.315269 0.000000 BFGS: 543 14:29:19 -471.315269 0.000000 BFGS: 544 14:29:20 -471.315269 0.000000 BFGS: 545 14:29:20 -471.315269 0.000000 BFGS: 546 14:29:20 -471.315269 0.000000 BFGS: 547 14:29:20 -471.315269 0.000000 BFGS: 548 14:29:20 -471.315269 0.000000 BFGS: 549 14:29:21 -471.315269 0.000000 BFGS: 550 14:29:21 -471.315269 0.000000 BFGS: 551 14:29:21 -471.315269 0.000000 BFGS: 552 14:29:21 -471.315269 0.000000 BFGS: 553 14:29:22 -471.315269 0.000000 BFGS: 554 14:29:22 -471.315269 0.000000 BFGS: 555 14:29:22 -471.315269 0.000000 Minimization converged after 555 steps. Maximum force component: 3.3839376312345127e-09 eV/Angstrom Maximum stress component: 1.0894049976818676e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.42788823e-01 3.36009890e-01] [5.16986083e-35 3.57211177e-01 8.36009890e-01] [5.00000000e-01 1.42788823e-01 3.36009890e-01] [5.00000000e-01 8.57211177e-01 8.36009890e-01] [0.00000000e+00 6.97362866e-01 8.36137194e-01] [3.55292596e-36 3.02637134e-01 3.36137194e-01] [5.00000000e-01 1.97362866e-01 8.36137194e-01] [5.00000000e-01 8.02637134e-01 3.36137194e-01] [7.34196740e-01 9.74895992e-01 5.28819214e-01] 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[9.36253580e-02 4.33935414e-01 2.16945705e-01] [9.06374642e-01 5.66064586e-01 7.16945705e-01] [2.41694431e-01 7.79606234e-01 5.45376162e-01] [7.58305569e-01 2.20393766e-01 4.53761616e-02] [2.41694431e-01 2.20393766e-01 4.53761616e-02] [7.58305569e-01 7.79606234e-01 5.45376162e-01] [7.41694431e-01 2.79606234e-01 5.45376162e-01] [2.58305569e-01 7.20393766e-01 4.53761616e-02] [7.41694431e-01 7.20393766e-01 4.53761616e-02] [2.58305569e-01 2.79606234e-01 5.45376162e-01] [5.93327110e-01 2.74567058e-01 2.19819071e-01] [4.06672890e-01 7.25432942e-01 7.19819071e-01] [5.93327110e-01 7.25432942e-01 7.19819071e-01] [4.06672890e-01 2.74567058e-01 2.19819071e-01] [9.33271103e-02 7.74567058e-01 2.19819071e-01] [9.06672890e-01 2.25432942e-01 7.19819071e-01] [9.33271103e-02 2.25432942e-01 7.19819071e-01] [9.06672890e-01 7.74567058e-01 2.19819071e-01] [3.08192522e-37 7.21181419e-01 1.51925129e-01] [1.80279985e-37 2.78818581e-01 6.51925129e-01] [5.00000000e-01 2.21181419e-01 1.51925129e-01] [5.00000000e-01 7.78818581e-01 6.51925129e-01] [0.00000000e+00 6.18998468e-01 6.51865880e-01] [1.30398599e-38 3.81001532e-01 1.51865880e-01] [5.00000000e-01 1.18998468e-01 6.51865880e-01] [5.00000000e-01 8.81001532e-01 1.51865880e-01] [7.07834310e-01 4.88092693e-02 7.21740603e-01] [2.92165690e-01 9.51190731e-01 2.21740603e-01] [7.07834310e-01 9.51190731e-01 2.21740603e-01] [2.92165690e-01 4.88092693e-02 7.21740603e-01] [2.07834310e-01 5.48809269e-01 7.21740603e-01] [7.92165690e-01 4.51190731e-01 2.21740603e-01] [2.07834310e-01 4.51190731e-01 2.21740603e-01] [7.92165690e-01 5.48809269e-01 7.21740603e-01] [2.90879562e-01 7.13572287e-01 7.33470908e-01] [7.09120438e-01 2.86427713e-01 2.33470908e-01] [2.90879562e-01 2.86427713e-01 2.33470908e-01] [7.09120438e-01 7.13572287e-01 7.33470908e-01] [7.90879562e-01 2.13572287e-01 7.33470908e-01] [2.09120438e-01 7.86427713e-01 2.33470908e-01] [7.90879562e-01 7.86427713e-01 2.33470908e-01] [2.09120438e-01 2.13572287e-01 7.33470908e-01]] cellpar = Cell([13.771554950849296, 16.94118046609375, 4.937488353297714]) forces = [[ 0.00000000e+00 -2.48619609e-09 1.11896755e-09] [ 0.00000000e+00 2.48619609e-09 1.11896755e-09] [ 0.00000000e+00 -2.48619609e-09 1.11896755e-09] [ 0.00000000e+00 2.48619609e-09 1.11896755e-09] [ 0.00000000e+00 6.93496775e-10 -3.17644126e-09] [ 0.00000000e+00 -6.93496775e-10 -3.17644126e-09] [ 0.00000000e+00 6.93496775e-10 -3.17644126e-09] [ 0.00000000e+00 -6.93496775e-10 -3.17644126e-09] [-2.57996592e-09 2.66657139e-09 -1.70326652e-09] [ 2.57996592e-09 -2.66657139e-09 -1.70326652e-09] [-2.57996592e-09 -2.66657139e-09 -1.70326652e-09] [ 2.57996592e-09 2.66657139e-09 -1.70326652e-09] [-2.57996592e-09 2.66657139e-09 -1.70326652e-09] [ 2.57996592e-09 -2.66657139e-09 -1.70326652e-09] [-2.57996592e-09 -2.66657139e-09 -1.70326652e-09] [ 2.57996592e-09 2.66657139e-09 -1.70326652e-09] [-1.80947774e-09 -3.11991243e-09 1.06509104e-09] [ 1.80947774e-09 3.11991243e-09 1.06509104e-09] [-1.80947774e-09 3.11991243e-09 1.06509104e-09] [ 1.80947774e-09 -3.11991243e-09 1.06509104e-09] [-1.80947774e-09 -3.11991243e-09 1.06509104e-09] [ 1.80947774e-09 3.11991243e-09 1.06509104e-09] [-1.80947774e-09 3.11991243e-09 1.06509104e-09] [ 1.80947774e-09 -3.11991243e-09 1.06509104e-09] [ 3.38393763e-09 3.46874441e-10 -5.25046148e-10] [-3.38393763e-09 -3.46874441e-10 -5.25046148e-10] [ 3.38393763e-09 -3.46874441e-10 -5.25046148e-10] [-3.38393763e-09 3.46874441e-10 -5.25046148e-10] [ 3.38393763e-09 3.46874441e-10 -5.25046148e-10] [-3.38393763e-09 -3.46874441e-10 -5.25046148e-10] [ 3.38393763e-09 -3.46874441e-10 -5.25046148e-10] [-3.38393763e-09 3.46874441e-10 -5.25046148e-10] [-5.58953967e-10 1.77386886e-09 1.02666860e-09] [ 5.58953967e-10 -1.77386886e-09 1.02666860e-09] [-5.58953967e-10 -1.77386886e-09 1.02666860e-09] [ 5.58953967e-10 1.77386886e-09 1.02666860e-09] [-5.58953967e-10 1.77386886e-09 1.02666860e-09] [ 5.58953967e-10 -1.77386886e-09 1.02666860e-09] [-5.58953967e-10 -1.77386886e-09 1.02666860e-09] [ 5.58953967e-10 1.77386886e-09 1.02666860e-09] [-1.45767355e-10 2.52151883e-09 9.93430297e-10] [ 1.45767355e-10 -2.52151883e-09 9.93430297e-10] [-1.45767355e-10 -2.52151883e-09 9.93430297e-10] [ 1.45767355e-10 2.52151883e-09 9.93430297e-10] [-1.45767355e-10 2.52151883e-09 9.93430297e-10] [ 1.45767355e-10 -2.52151883e-09 9.93430297e-10] [-1.45767355e-10 -2.52151883e-09 9.93430297e-10] [ 1.45767355e-10 2.52151883e-09 9.93430297e-10] [ 0.00000000e+00 -2.02098568e-09 -3.06017450e-10] [ 0.00000000e+00 2.02098568e-09 -3.06017450e-10] [ 0.00000000e+00 -2.02098568e-09 -3.06017450e-10] [ 0.00000000e+00 2.02098568e-09 -3.06017450e-10] [ 0.00000000e+00 -3.24775939e-09 1.29774716e-09] [ 0.00000000e+00 3.24775939e-09 1.29774716e-09] [ 0.00000000e+00 -3.24775939e-09 1.29774716e-09] [ 0.00000000e+00 3.24775939e-09 1.29774716e-09] [ 4.38165559e-10 -1.02783589e-09 7.28222618e-10] [-4.38165559e-10 1.02783589e-09 7.28222618e-10] [ 4.38165559e-10 1.02783589e-09 7.28222618e-10] [-4.38165559e-10 -1.02783589e-09 7.28222618e-10] [ 4.38165559e-10 -1.02783589e-09 7.28222618e-10] [-4.38165559e-10 1.02783589e-09 7.28222618e-10] [ 4.38165559e-10 1.02783589e-09 7.28222618e-10] [-4.38165559e-10 -1.02783589e-09 7.28222618e-10] [-1.65831508e-09 -1.41001091e-09 -1.05222747e-09] [ 1.65831508e-09 1.41001091e-09 -1.05222747e-09] [-1.65831508e-09 1.41001091e-09 -1.05222747e-09] [ 1.65831508e-09 -1.41001091e-09 -1.05222747e-09] [-1.65831508e-09 -1.41001091e-09 -1.05222747e-09] [ 1.65831508e-09 1.41001091e-09 -1.05222747e-09] [-1.65831508e-09 1.41001091e-09 -1.05222747e-09] [ 1.65831508e-09 -1.41001091e-09 -1.05222747e-09]] stress = [ 4.04472576e-12 1.08940500e-11 -4.58760643e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.450038778169745 =============================================== 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