element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A3B5C_hR27_160_3b_6a3b_3a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.1780723', '3.5462661', '0.072847672', '0.28577901', '0.85207124', '0.38620145', '0.50035722', '0.61576313', '0.0072738479', '0.22146276', '0.78632559', '0.50205838', '0.0015456912', '0.29519493', '0.74625416', '0.70780726', '0.25685391', '0.86001593', '0.23554642', '0.32657063', '0.94999492', '0.63936691', '0.01169487'] Parameter values for parameter set 1: ['7.0905019', '3.635802', '0.16932263', '0.59781366', '0.84951157', '0.074387527', '0.72518771', '0.37923781', '0.010950328', '0.44448765', '0.2322586', '0.50499154', '0.98112355', '0.94201755', '0.46735296', '0.73778055', '0.21317071', '0.13048647', '0.50589536', '0.59266824', '0.21520442', '0.86417943', '0.24634796'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.5001709 0.4998291 0.00188748] [0.18298026 0.81701974 0.11221467] [0.48365112 0.51634888 0.22415614] [0. 0. 0.07284767] [0. 0. 0.28577901] [0. 0. 0.85207124] [0. 0. 0.38620145] [0. 0. 0.50035722] [0. 0. 0.61576313] [0.54148984 0.45851016 0.31852609] [0.12552524 0.87447476 0.20104539] [0.54255735 0.45744265 0.09680956] [0. 0. 0.00727385] [0. 0. 0.22146276] [0. 0. 0.78632559]] spacegroup = 160 cell = [[7.1781, 0, 0], [-3.58905, 6.2164169509051, 0], [0, 0, 25.4554]] ========================================= Step Time Energy fmax BFGS: 0 10:35:47 -918.807399 4.1711 BFGS: 1 10:35:47 -922.896446 1.4270 BFGS: 2 10:35:47 -923.459029 0.5256 BFGS: 3 10:35:47 -923.507410 0.4193 BFGS: 4 10:35:47 -923.584043 0.2996 BFGS: 5 10:35:47 -923.603117 0.2928 BFGS: 6 10:35:47 -923.625356 0.2909 BFGS: 7 10:35:47 -923.643216 0.2892 BFGS: 8 10:35:47 -923.666805 0.2832 BFGS: 9 10:35:47 -923.678639 0.2745 BFGS: 10 10:35:47 -923.690417 0.2638 BFGS: 11 10:35:47 -923.704945 0.2481 BFGS: 12 10:35:47 -923.724614 0.2264 BFGS: 13 10:35:47 -923.743672 0.2065 BFGS: 14 10:35:47 -923.760737 0.1949 BFGS: 15 10:35:47 -923.777493 0.1876 BFGS: 16 10:35:47 -923.791344 0.1735 BFGS: 17 10:35:47 -923.797693 0.1546 BFGS: 18 10:35:47 -923.807686 0.1320 BFGS: 19 10:35:47 -923.814932 0.1076 BFGS: 20 10:35:47 -923.821519 0.1106 BFGS: 21 10:35:47 -923.825801 0.1065 BFGS: 22 10:35:47 -923.829917 0.0985 BFGS: 23 10:35:48 -923.838584 0.0906 BFGS: 24 10:35:48 -923.844244 0.0890 BFGS: 25 10:35:48 -923.849879 0.0821 BFGS: 26 10:35:48 -923.853947 0.0759 BFGS: 27 10:35:48 -923.857610 0.0723 BFGS: 28 10:35:48 -923.860864 0.0735 BFGS: 29 10:35:48 -923.862994 0.0785 BFGS: 30 10:35:48 -923.860879 0.0825 BFGS: 31 10:35:48 -923.858382 0.0838 BFGS: 32 10:35:48 -923.858960 0.0833 BFGS: 33 10:35:48 -923.859579 0.0809 BFGS: 34 10:35:48 -923.860260 0.0774 BFGS: 35 10:35:48 -923.860920 0.0740 BFGS: 36 10:35:48 -923.861776 0.0710 BFGS: 37 10:35:48 -923.863051 0.0683 BFGS: 38 10:35:48 -923.865037 0.0654 BFGS: 39 10:35:48 -923.867070 0.0615 BFGS: 40 10:35:48 -923.869205 0.0571 BFGS: 41 10:35:48 -923.871382 0.0500 BFGS: 42 10:35:48 -923.873451 0.0420 BFGS: 43 10:35:48 -923.876693 0.0445 BFGS: 44 10:35:48 -923.877858 0.0493 BFGS: 45 10:35:48 -923.878767 0.0419 BFGS: 46 10:35:48 -923.879558 0.0312 BFGS: 47 10:35:48 -923.881831 0.0287 BFGS: 48 10:35:48 -923.882527 0.0277 BFGS: 49 10:35:48 -923.883016 0.0274 BFGS: 50 10:35:48 -923.886480 0.0288 BFGS: 51 10:35:48 -923.888256 0.0231 BFGS: 52 10:35:48 -923.888406 0.0132 BFGS: 53 10:35:48 -923.888468 0.0089 BFGS: 54 10:35:48 -923.888522 0.0042 BFGS: 55 10:35:48 -923.888545 0.0023 BFGS: 56 10:35:48 -923.888569 0.0013 BFGS: 57 10:35:49 -923.888565 0.0007 BFGS: 58 10:35:49 -923.888554 0.0003 BFGS: 59 10:35:49 -923.888553 0.0002 BFGS: 60 10:35:49 -923.888558 0.0001 BFGS: 61 10:35:49 -923.888555 0.0000 BFGS: 62 10:35:49 -923.888546 0.0000 BFGS: 63 10:35:49 -923.888550 0.0000 BFGS: 64 10:35:49 -923.888565 0.0000 BFGS: 65 10:35:49 -923.888548 0.0000 BFGS: 66 10:35:49 -923.888555 0.0000 BFGS: 67 10:35:49 -923.888557 0.0000 BFGS: 68 10:35:49 -923.888549 0.0000 BFGS: 69 10:35:49 -923.888549 0.0000 BFGS: 70 10:35:49 -923.888555 0.0000 BFGS: 71 10:35:49 -923.888548 0.0000 BFGS: 72 10:35:49 -923.888550 0.0000 BFGS: 73 10:35:49 -923.888551 0.0000 BFGS: 74 10:35:49 -923.888545 0.0000 BFGS: 75 10:35:49 -923.888550 0.0000 BFGS: 76 10:35:49 -923.888545 0.0000 BFGS: 77 10:35:49 -923.888544 0.0000 BFGS: 78 10:35:50 -923.888550 0.0000 BFGS: 79 10:35:50 -923.888544 0.0000 BFGS: 80 10:35:50 -923.888548 0.0000 BFGS: 81 10:35:50 -923.888546 0.0000 BFGS: 82 10:35:50 -923.888545 0.0000 BFGS: 83 10:35:50 -923.888546 0.0000 BFGS: 84 10:35:50 -923.888546 0.0000 BFGS: 85 10:35:50 -923.888547 0.0000 BFGS: 86 10:35:50 -923.888551 0.0000 BFGS: 87 10:35:50 -923.888543 0.0000 BFGS: 88 10:35:50 -923.888552 0.0000 BFGS: 89 10:35:50 -923.888547 0.0000 BFGS: 90 10:35:50 -923.888545 0.0000 BFGS: 91 10:35:50 -923.888547 0.0000 BFGS: 92 10:35:50 -923.888547 0.0000 BFGS: 93 10:35:50 -923.888548 0.0000 BFGS: 94 10:35:50 -923.888549 0.0000 BFGS: 95 10:35:50 -923.888547 0.0000 BFGS: 96 10:35:50 -923.888547 0.0000 BFGS: 97 10:35:50 -923.888547 0.0000 BFGS: 98 10:35:50 -923.888548 0.0000 BFGS: 99 10:35:51 -923.888550 0.0000 BFGS: 100 10:35:51 -923.888548 0.0000 BFGS: 101 10:35:51 -923.888548 0.0000 BFGS: 102 10:35:51 -923.888548 0.0000 BFGS: 103 10:35:51 -923.888549 0.0000 BFGS: 104 10:35:51 -923.888548 0.0000 BFGS: 105 10:35:51 -923.888546 0.0000 BFGS: 106 10:35:51 -923.888550 0.0000 BFGS: 107 10:35:51 -923.888542 0.0000 BFGS: 108 10:35:51 -923.888549 0.0000 BFGS: 109 10:35:51 -923.888545 0.0000 BFGS: 110 10:35:51 -923.888547 0.0000 BFGS: 111 10:35:51 -923.888547 0.0000 BFGS: 112 10:35:51 -923.888546 0.0000 BFGS: 113 10:35:52 -923.888546 0.0000 BFGS: 114 10:35:52 -923.888550 0.0000 BFGS: 115 10:35:52 -923.888545 0.0000 BFGS: 116 10:35:52 -923.888543 0.0000 BFGS: 117 10:35:52 -923.888549 0.0000 BFGS: 118 10:35:52 -923.888546 0.0000 BFGS: 119 10:35:52 -923.888547 0.0000 BFGS: 120 10:35:52 -923.888548 0.0000 BFGS: 121 10:35:52 -923.888547 0.0000 BFGS: 122 10:35:52 -923.888546 0.0000 BFGS: 123 10:35:52 -923.888547 0.0000 BFGS: 124 10:35:52 -923.888548 0.0000 BFGS: 125 10:35:52 -923.888545 0.0000 BFGS: 126 10:35:52 -923.888547 0.0000 BFGS: 127 10:35:52 -923.888547 0.0000 BFGS: 128 10:35:52 -923.888549 0.0000 BFGS: 129 10:35:52 -923.888545 0.0000 BFGS: 130 10:35:53 -923.888546 0.0000 BFGS: 131 10:35:53 -923.888547 0.0000 BFGS: 132 10:35:53 -923.888544 0.0000 BFGS: 133 10:35:53 -923.888548 0.0000 BFGS: 134 10:35:53 -923.888546 0.0000 BFGS: 135 10:35:53 -923.888545 0.0000 BFGS: 136 10:35:53 -923.888548 0.0000 BFGS: 137 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0.0000 BFGS: 190 10:35:58 -923.888548 0.0000 BFGS: 191 10:35:58 -923.888546 0.0000 BFGS: 192 10:35:58 -923.888550 0.0000 BFGS: 193 10:35:58 -923.888543 0.0000 BFGS: 194 10:35:58 -923.888548 0.0000 BFGS: 195 10:35:58 -923.888546 0.0000 BFGS: 196 10:35:59 -923.888548 0.0000 BFGS: 197 10:35:59 -923.888545 0.0000 BFGS: 198 10:35:59 -923.888550 0.0000 BFGS: 199 10:35:59 -923.888545 0.0000 BFGS: 200 10:35:59 -923.888548 0.0000 BFGS: 201 10:35:59 -923.888545 0.0000 BFGS: 202 10:36:00 -923.888548 0.0000 BFGS: 203 10:36:00 -923.888546 0.0000 BFGS: 204 10:36:00 -923.888550 0.0000 BFGS: 205 10:36:00 -923.888543 0.0000 BFGS: 206 10:36:00 -923.888548 0.0000 BFGS: 207 10:36:00 -923.888546 0.0000 BFGS: 208 10:36:00 -923.888548 0.0000 BFGS: 209 10:36:00 -923.888545 0.0000 BFGS: 210 10:36:01 -923.888550 0.0000 BFGS: 211 10:36:01 -923.888545 0.0000 BFGS: 212 10:36:01 -923.888548 0.0000 BFGS: 213 10:36:01 -923.888545 0.0000 BFGS: 214 10:36:01 -923.888551 0.0000 BFGS: 215 10:36:01 -923.888545 0.0000 BFGS: 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0.0000 BFGS: 269 10:36:11 -923.888545 0.0000 BFGS: 270 10:36:11 -923.888551 0.0000 BFGS: 271 10:36:12 -923.888545 0.0000 BFGS: 272 10:36:12 -923.888546 0.0000 BFGS: 273 10:36:12 -923.888545 0.0000 BFGS: 274 10:36:12 -923.888548 0.0000 BFGS: 275 10:36:12 -923.888546 0.0000 BFGS: 276 10:36:12 -923.888550 0.0000 BFGS: 277 10:36:12 -923.888543 0.0000 BFGS: 278 10:36:12 -923.888548 0.0000 BFGS: 279 10:36:13 -923.888546 0.0000 BFGS: 280 10:36:13 -923.888548 0.0000 BFGS: 281 10:36:13 -923.888545 0.0000 BFGS: 282 10:36:13 -923.888550 0.0000 BFGS: 283 10:36:14 -923.888545 0.0000 BFGS: 284 10:36:14 -923.888548 0.0000 BFGS: 285 10:36:14 -923.888545 0.0000 BFGS: 286 10:36:14 -923.888548 0.0000 BFGS: 287 10:36:14 -923.888546 0.0000 BFGS: 288 10:36:14 -923.888550 0.0000 BFGS: 289 10:36:15 -923.888543 0.0000 BFGS: 290 10:36:15 -923.888548 0.0000 BFGS: 291 10:36:15 -923.888546 0.0000 BFGS: 292 10:36:16 -923.888548 0.0000 BFGS: 293 10:36:16 -923.888545 0.0000 BFGS: 294 10:36:16 -923.888550 0.0000 BFGS: 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10:51:43 -923.888548 0.0000 BFGS: 9779 10:51:43 -923.888546 0.0000 BFGS: 9780 10:51:43 -923.888550 0.0000 BFGS: 9781 10:51:43 -923.888543 0.0000 BFGS: 9782 10:51:43 -923.888548 0.0000 BFGS: 9783 10:51:43 -923.888546 0.0000 BFGS: 9784 10:51:43 -923.888548 0.0000 BFGS: 9785 10:51:44 -923.888545 0.0000 BFGS: 9786 10:51:44 -923.888550 0.0000 BFGS: 9787 10:51:44 -923.888545 0.0000 BFGS: 9788 10:51:44 -923.888548 0.0000 BFGS: 9789 10:51:44 -923.888545 0.0000 BFGS: 9790 10:51:44 -923.888551 0.0000 BFGS: 9791 10:51:44 -923.888545 0.0000 BFGS: 9792 10:51:44 -923.888546 0.0000 BFGS: 9793 10:51:44 -923.888545 0.0000 BFGS: 9794 10:51:45 -923.888548 0.0000 BFGS: 9795 10:51:45 -923.888546 0.0000 BFGS: 9796 10:51:45 -923.888550 0.0000 BFGS: 9797 10:51:45 -923.888543 0.0000 BFGS: 9798 10:51:45 -923.888548 0.0000 BFGS: 9799 10:51:45 -923.888546 0.0000 BFGS: 9800 10:51:45 -923.888548 0.0000 BFGS: 9801 10:51:45 -923.888545 0.0000 BFGS: 9802 10:51:46 -923.888550 0.0000 BFGS: 9803 10:51:46 -923.888545 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10:51:48 -923.888545 0.0000 BFGS: 9830 10:51:49 -923.888550 0.0000 BFGS: 9831 10:51:49 -923.888545 0.0000 BFGS: 9832 10:51:49 -923.888548 0.0000 BFGS: 9833 10:51:49 -923.888545 0.0000 BFGS: 9834 10:51:49 -923.888548 0.0000 BFGS: 9835 10:51:49 -923.888546 0.0000 BFGS: 9836 10:51:49 -923.888550 0.0000 BFGS: 9837 10:51:49 -923.888543 0.0000 BFGS: 9838 10:51:49 -923.888548 0.0000 BFGS: 9839 10:51:49 -923.888546 0.0000 BFGS: 9840 10:51:49 -923.888548 0.0000 BFGS: 9841 10:51:49 -923.888545 0.0000 BFGS: 9842 10:51:49 -923.888550 0.0000 BFGS: 9843 10:51:50 -923.888545 0.0000 BFGS: 9844 10:51:50 -923.888548 0.0000 BFGS: 9845 10:51:50 -923.888545 0.0000 BFGS: 9846 10:51:50 -923.888551 0.0000 BFGS: 9847 10:51:50 -923.888545 0.0000 BFGS: 9848 10:51:50 -923.888546 0.0000 BFGS: 9849 10:51:50 -923.888545 0.0000 BFGS: 9850 10:51:50 -923.888548 0.0000 BFGS: 9851 10:51:50 -923.888546 0.0000 BFGS: 9852 10:51:50 -923.888550 0.0000 BFGS: 9853 10:51:50 -923.888543 0.0000 BFGS: 9854 10:51:51 -923.888548 0.0000 BFGS: 9855 10:51:51 -923.888546 0.0000 BFGS: 9856 10:51:51 -923.888548 0.0000 BFGS: 9857 10:51:51 -923.888545 0.0000 BFGS: 9858 10:51:51 -923.888550 0.0000 BFGS: 9859 10:51:51 -923.888545 0.0000 BFGS: 9860 10:51:51 -923.888548 0.0000 BFGS: 9861 10:51:51 -923.888545 0.0000 BFGS: 9862 10:51:51 -923.888548 0.0000 BFGS: 9863 10:51:51 -923.888546 0.0000 BFGS: 9864 10:51:52 -923.888550 0.0000 BFGS: 9865 10:51:52 -923.888543 0.0000 BFGS: 9866 10:51:52 -923.888548 0.0000 BFGS: 9867 10:51:52 -923.888546 0.0000 BFGS: 9868 10:51:52 -923.888548 0.0000 BFGS: 9869 10:51:52 -923.888545 0.0000 BFGS: 9870 10:51:52 -923.888550 0.0000 BFGS: 9871 10:51:52 -923.888545 0.0000 BFGS: 9872 10:51:52 -923.888548 0.0000 BFGS: 9873 10:51:52 -923.888545 0.0000 BFGS: 9874 10:51:52 -923.888551 0.0000 BFGS: 9875 10:51:52 -923.888545 0.0000 BFGS: 9876 10:51:52 -923.888546 0.0000 BFGS: 9877 10:51:52 -923.888545 0.0000 BFGS: 9878 10:51:53 -923.888548 0.0000 BFGS: 9879 10:51:53 -923.888546 0.0000 BFGS: 9880 10:51:53 -923.888550 0.0000 BFGS: 9881 10:51:53 -923.888543 0.0000 BFGS: 9882 10:51:53 -923.888548 0.0000 BFGS: 9883 10:51:53 -923.888546 0.0000 BFGS: 9884 10:51:53 -923.888548 0.0000 BFGS: 9885 10:51:53 -923.888545 0.0000 BFGS: 9886 10:51:54 -923.888550 0.0000 BFGS: 9887 10:51:54 -923.888545 0.0000 BFGS: 9888 10:51:54 -923.888548 0.0000 BFGS: 9889 10:51:54 -923.888545 0.0000 BFGS: 9890 10:51:54 -923.888548 0.0000 BFGS: 9891 10:51:54 -923.888546 0.0000 BFGS: 9892 10:51:54 -923.888550 0.0000 BFGS: 9893 10:51:54 -923.888543 0.0000 BFGS: 9894 10:51:54 -923.888548 0.0000 BFGS: 9895 10:51:54 -923.888546 0.0000 BFGS: 9896 10:51:55 -923.888548 0.0000 BFGS: 9897 10:51:55 -923.888545 0.0000 BFGS: 9898 10:51:55 -923.888550 0.0000 BFGS: 9899 10:51:55 -923.888545 0.0000 BFGS: 9900 10:51:55 -923.888548 0.0000 BFGS: 9901 10:51:55 -923.888545 0.0000 BFGS: 9902 10:51:55 -923.888551 0.0000 BFGS: 9903 10:51:55 -923.888545 0.0000 BFGS: 9904 10:51:55 -923.888546 0.0000 BFGS: 9905 10:51:55 -923.888545 0.0000 BFGS: 9906 10:51:55 -923.888548 0.0000 BFGS: 9907 10:51:55 -923.888546 0.0000 BFGS: 9908 10:51:56 -923.888550 0.0000 BFGS: 9909 10:51:56 -923.888543 0.0000 BFGS: 9910 10:51:56 -923.888548 0.0000 BFGS: 9911 10:51:56 -923.888546 0.0000 BFGS: 9912 10:51:56 -923.888548 0.0000 BFGS: 9913 10:51:56 -923.888545 0.0000 BFGS: 9914 10:51:56 -923.888550 0.0000 BFGS: 9915 10:51:56 -923.888545 0.0000 BFGS: 9916 10:51:56 -923.888548 0.0000 BFGS: 9917 10:51:56 -923.888545 0.0000 BFGS: 9918 10:51:57 -923.888548 0.0000 BFGS: 9919 10:51:57 -923.888546 0.0000 BFGS: 9920 10:51:57 -923.888550 0.0000 BFGS: 9921 10:51:57 -923.888543 0.0000 BFGS: 9922 10:51:57 -923.888548 0.0000 BFGS: 9923 10:51:57 -923.888546 0.0000 BFGS: 9924 10:51:57 -923.888548 0.0000 BFGS: 9925 10:51:57 -923.888545 0.0000 BFGS: 9926 10:51:57 -923.888550 0.0000 BFGS: 9927 10:51:57 -923.888545 0.0000 BFGS: 9928 10:51:57 -923.888548 0.0000 BFGS: 9929 10:51:58 -923.888545 0.0000 BFGS: 9930 10:51:58 -923.888551 0.0000 BFGS: 9931 10:51:58 -923.888545 0.0000 BFGS: 9932 10:51:58 -923.888546 0.0000 BFGS: 9933 10:51:58 -923.888545 0.0000 BFGS: 9934 10:51:58 -923.888548 0.0000 BFGS: 9935 10:51:58 -923.888546 0.0000 BFGS: 9936 10:51:58 -923.888550 0.0000 BFGS: 9937 10:51:58 -923.888543 0.0000 BFGS: 9938 10:51:58 -923.888548 0.0000 BFGS: 9939 10:51:58 -923.888546 0.0000 BFGS: 9940 10:51:58 -923.888548 0.0000 BFGS: 9941 10:51:58 -923.888545 0.0000 BFGS: 9942 10:51:58 -923.888550 0.0000 BFGS: 9943 10:51:59 -923.888545 0.0000 BFGS: 9944 10:51:59 -923.888548 0.0000 BFGS: 9945 10:51:59 -923.888545 0.0000 BFGS: 9946 10:51:59 -923.888548 0.0000 BFGS: 9947 10:51:59 -923.888546 0.0000 BFGS: 9948 10:51:59 -923.888550 0.0000 BFGS: 9949 10:51:59 -923.888543 0.0000 BFGS: 9950 10:51:59 -923.888548 0.0000 BFGS: 9951 10:51:59 -923.888546 0.0000 BFGS: 9952 10:51:59 -923.888548 0.0000 BFGS: 9953 10:51:59 -923.888545 0.0000 BFGS: 9954 10:51:59 -923.888550 0.0000 BFGS: 9955 10:51:59 -923.888545 0.0000 BFGS: 9956 10:51:59 -923.888548 0.0000 BFGS: 9957 10:51:59 -923.888545 0.0000 BFGS: 9958 10:51:59 -923.888551 0.0000 BFGS: 9959 10:52:00 -923.888545 0.0000 BFGS: 9960 10:52:00 -923.888546 0.0000 BFGS: 9961 10:52:00 -923.888545 0.0000 BFGS: 9962 10:52:00 -923.888548 0.0000 BFGS: 9963 10:52:00 -923.888546 0.0000 BFGS: 9964 10:52:00 -923.888550 0.0000 BFGS: 9965 10:52:00 -923.888543 0.0000 BFGS: 9966 10:52:00 -923.888548 0.0000 BFGS: 9967 10:52:00 -923.888546 0.0000 BFGS: 9968 10:52:00 -923.888548 0.0000 BFGS: 9969 10:52:00 -923.888545 0.0000 BFGS: 9970 10:52:00 -923.888550 0.0000 BFGS: 9971 10:52:00 -923.888545 0.0000 BFGS: 9972 10:52:00 -923.888548 0.0000 BFGS: 9973 10:52:01 -923.888545 0.0000 BFGS: 9974 10:52:01 -923.888548 0.0000 BFGS: 9975 10:52:01 -923.888546 0.0000 BFGS: 9976 10:52:01 -923.888550 0.0000 BFGS: 9977 10:52:01 -923.888543 0.0000 BFGS: 9978 10:52:01 -923.888548 0.0000 BFGS: 9979 10:52:01 -923.888546 0.0000 BFGS: 9980 10:52:01 -923.888548 0.0000 BFGS: 9981 10:52:01 -923.888545 0.0000 BFGS: 9982 10:52:01 -923.888550 0.0000 BFGS: 9983 10:52:01 -923.888545 0.0000 BFGS: 9984 10:52:02 -923.888548 0.0000 BFGS: 9985 10:52:02 -923.888545 0.0000 BFGS: 9986 10:52:02 -923.888551 0.0000 BFGS: 9987 10:52:02 -923.888545 0.0000 BFGS: 9988 10:52:02 -923.888546 0.0000 BFGS: 9989 10:52:02 -923.888545 0.0000 BFGS: 9990 10:52:02 -923.888548 0.0000 BFGS: 9991 10:52:02 -923.888546 0.0000 BFGS: 9992 10:52:02 -923.888550 0.0000 BFGS: 9993 10:52:02 -923.888543 0.0000 BFGS: 9994 10:52:02 -923.888548 0.0000 BFGS: 9995 10:52:02 -923.888546 0.0000 BFGS: 9996 10:52:03 -923.888548 0.0000 BFGS: 9997 10:52:03 -923.888545 0.0000 BFGS: 9998 10:52:03 -923.888550 0.0000 BFGS: 9999 10:52:03 -923.888545 0.0000 BFGS: 10000 10:52:03 -923.888548 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.591027226577745e-07 eV/Angstrom Maximum stress component: 2.2752035062236544e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[5.00615231e-01 4.99384769e-01 1.87830260e-03] [5.00615231e-01 1.23046202e-03 1.87830260e-03] [9.98769538e-01 4.99384769e-01 1.87830260e-03] [1.67281898e-01 8.32718102e-01 3.35211636e-01] [1.67281898e-01 3.34563795e-01 3.35211636e-01] [6.65436205e-01 8.32718102e-01 3.35211636e-01] [8.33948564e-01 1.66051436e-01 6.68544969e-01] [8.33948564e-01 6.67897129e-01 6.68544969e-01] [3.32102871e-01 1.66051436e-01 6.68544969e-01] [1.82839691e-01 8.17160309e-01 1.10514552e-01] [1.82839691e-01 3.65679383e-01 1.10514552e-01] [6.34320617e-01 8.17160309e-01 1.10514552e-01] [8.49506358e-01 1.50493642e-01 4.43847885e-01] [8.49506358e-01 6.99012716e-01 4.43847885e-01] [3.00987284e-01 1.50493642e-01 4.43847885e-01] [5.16173025e-01 4.83826975e-01 7.77181219e-01] [5.16173025e-01 3.23460496e-02 7.77181219e-01] [9.67653950e-01 4.83826975e-01 7.77181219e-01] [4.83573039e-01 5.16426961e-01 2.25062171e-01] [4.83573039e-01 9.67146078e-01 2.25062171e-01] [3.28539223e-02 5.16426961e-01 2.25062171e-01] [1.50239706e-01 8.49760294e-01 5.58395505e-01] [1.50239706e-01 3.00479411e-01 5.58395505e-01] [6.99520589e-01 8.49760294e-01 5.58395505e-01] [8.16906372e-01 1.83093628e-01 8.91728838e-01] [8.16906372e-01 6.33812744e-01 8.91728838e-01] [3.66187256e-01 1.83093628e-01 8.91728838e-01] [2.33701105e-17 2.14314394e-16 7.19249771e-02] [6.66666667e-01 3.33333333e-01 4.05258310e-01] [3.33333333e-01 6.66666667e-01 7.38591644e-01] [4.97170573e-17 2.14314394e-16 2.81724761e-01] [6.66666667e-01 3.33333333e-01 6.15058094e-01] [3.33333333e-01 6.66666667e-01 9.48391427e-01] [8.88533097e-17 2.14314394e-16 8.51452790e-01] [6.66666667e-01 3.33333333e-01 1.84786123e-01] [3.33333333e-01 6.66666667e-01 5.18119457e-01] [2.43050143e-17 1.42876262e-16 3.84390851e-01] [6.66666667e-01 3.33333333e-01 7.17724185e-01] [3.33333333e-01 6.66666667e-01 5.10575181e-02] [3.84300184e-17 1.42876262e-16 5.00290775e-01] [6.66666667e-01 3.33333333e-01 8.33624108e-01] [3.33333333e-01 6.66666667e-01 1.66957441e-01] [5.27097078e-17 1.42876262e-16 6.18950602e-01] [6.66666667e-01 3.33333333e-01 9.52283935e-01] [3.33333333e-01 6.66666667e-01 2.85617269e-01] [5.47753284e-01 4.52246716e-01 3.20072067e-01] [5.47753284e-01 9.55065674e-02 3.20072067e-01] [9.04493433e-01 4.52246716e-01 3.20072067e-01] [2.14419950e-01 7.85580050e-01 6.53405400e-01] [2.14419950e-01 4.28839901e-01 6.53405400e-01] [5.71160099e-01 7.85580050e-01 6.53405400e-01] [8.81086617e-01 1.18913383e-01 9.86738734e-01] [8.81086617e-01 7.62173234e-01 9.86738734e-01] [2.37826766e-01 1.18913383e-01 9.86738734e-01] [1.19812902e-01 8.80187098e-01 2.00430632e-01] [1.19812902e-01 2.39625805e-01 2.00430632e-01] [7.60374195e-01 8.80187098e-01 2.00430632e-01] [7.86479569e-01 2.13520431e-01 5.33763965e-01] [7.86479569e-01 5.72959138e-01 5.33763965e-01] [4.27040862e-01 2.13520431e-01 5.33763965e-01] [4.53146236e-01 5.46853764e-01 8.67097299e-01] [4.53146236e-01 9.06292471e-01 8.67097299e-01] [9.37075285e-02 5.46853764e-01 8.67097299e-01] [5.48555686e-01 4.51444314e-01 9.81836288e-02] [5.48555686e-01 9.71113728e-02 9.81836288e-02] [9.02888627e-01 4.51444314e-01 9.81836288e-02] [2.15222353e-01 7.84777647e-01 4.31516962e-01] [2.15222353e-01 4.30444706e-01 4.31516962e-01] [5.69555294e-01 7.84777647e-01 4.31516962e-01] [8.81889020e-01 1.18110980e-01 7.64850295e-01] [8.81889020e-01 7.63778039e-01 7.64850295e-01] [2.36221961e-01 1.18110980e-01 7.64850295e-01] [1.52563679e-17 2.14314394e-16 8.00829578e-03] [6.66666667e-01 3.33333333e-01 3.41341629e-01] [3.33333333e-01 6.66666667e-01 6.74674962e-01] [4.17589200e-17 2.14314394e-16 2.19510033e-01] [6.66666667e-01 3.33333333e-01 5.52843366e-01] [3.33333333e-01 6.66666667e-01 8.86176700e-01] [8.07183063e-17 2.14314394e-16 7.87322784e-01] [6.66666667e-01 3.33333333e-01 1.20656118e-01] [3.33333333e-01 6.66666667e-01 4.53989451e-01]] cellpar = Cell([[7.267485941998095, 7.541399623820068e-18, -3.3238371827483216e-16], [-3.6337429709990476, 6.293827447416632, -6.725583900904421e-16], [-2.0595275785754227e-15, -3.3815749715994385e-15, 25.329372440270944]]) forces = [[-2.41350505e-09 1.39343779e-09 -1.63513988e-08] [-1.34926165e-22 -2.78687559e-09 -1.63513988e-08] [ 2.41350505e-09 1.39343779e-09 -1.63513988e-08] [-2.41350505e-09 1.39343779e-09 -1.63513988e-08] [ 3.86084528e-22 -2.78687559e-09 -1.63513988e-08] [ 2.41350505e-09 1.39343779e-09 -1.63513988e-08] [-2.41350505e-09 1.39343779e-09 -1.63513988e-08] [-2.20378763e-22 -2.78687559e-09 -1.63513988e-08] [ 2.41350505e-09 1.39343779e-09 -1.63513988e-08] [-3.36715081e-08 1.94402543e-08 2.64967691e-08] [-8.82756511e-23 -3.88805085e-08 2.64967691e-08] [ 3.36715081e-08 1.94402543e-08 2.64967691e-08] [-3.36715081e-08 1.94402543e-08 2.64967691e-08] [ 6.74348537e-23 -3.88805085e-08 2.64967691e-08] [ 3.36715081e-08 1.94402543e-08 2.64967691e-08] [-3.36715081e-08 1.94402543e-08 2.64967691e-08] [-2.14524673e-22 -3.88805085e-08 2.64967691e-08] [ 3.36715081e-08 1.94402543e-08 2.64967691e-08] [ 1.87382530e-10 -1.08185354e-10 1.58164067e-08] [ 2.12462577e-22 2.16370709e-10 1.58164067e-08] [-1.87382530e-10 -1.08185354e-10 1.58164067e-08] [ 1.87382530e-10 -1.08185354e-10 1.58164067e-08] [ 3.40709222e-22 2.16370709e-10 1.58164067e-08] [-1.87382530e-10 -1.08185354e-10 1.58164067e-08] [ 1.87382530e-10 -1.08185354e-10 1.58164067e-08] [ 4.04838925e-22 2.16370709e-10 1.58164067e-08] [-1.87382530e-10 -1.08185354e-10 1.58164067e-08] [ 3.00735890e-24 4.93783607e-24 -3.69864013e-08] [ 3.00735890e-24 4.93783607e-24 -3.69864013e-08] [ 3.00735890e-24 4.93783607e-24 -3.69864013e-08] [-6.90991512e-24 6.20191381e-24 -4.64548579e-08] [-1.75970680e-23 6.20191381e-24 -4.64548579e-08] [-7.10328322e-23 4.32232972e-23 -4.64548579e-08] [ 4.30585121e-23 -3.65125519e-23 -3.81135516e-09] [ 8.58071235e-23 -7.35339353e-23 -3.81135516e-09] [ 9.64942763e-23 -7.35339353e-23 -3.81135516e-09] [ 3.86446187e-24 -4.75972531e-25 -3.10979252e-08] [ 1.19267366e-24 8.77937332e-24 -3.10979252e-08] [ 4.53240892e-24 -4.75972531e-25 -3.10979252e-08] [-9.45628602e-25 -1.55264442e-24 1.16299385e-08] [-9.45628602e-25 -1.55264442e-24 1.16299385e-08] [-9.45628602e-25 -1.55264442e-24 1.16299385e-08] [ 3.12608490e-24 5.13277441e-24 -3.84465687e-08] [ 3.12608490e-24 5.13277441e-24 -3.84465687e-08] [ 3.12608490e-24 5.13277441e-24 -3.84465687e-08] [-2.05908326e-08 1.18881228e-08 -1.23004848e-07] [ 9.22174962e-24 -2.37762455e-08 -1.23004848e-07] [ 2.05908326e-08 1.18881228e-08 -1.23004848e-07] [-2.05908326e-08 1.18881228e-08 -1.23004848e-07] [-1.57650611e-22 -2.37762455e-08 -1.23004848e-07] [ 2.05908326e-08 1.18881228e-08 -1.23004848e-07] [-2.05908326e-08 1.18881228e-08 -1.23004848e-07] [-2.47936418e-22 -2.37762455e-08 -1.23004848e-07] [ 2.05908326e-08 1.18881228e-08 -1.23004848e-07] [-1.13086086e-07 6.52902821e-08 7.07187399e-08] [-1.14600511e-22 -1.30580564e-07 7.07187399e-08] [ 1.13086086e-07 6.52902821e-08 7.07187399e-08] [-1.13086086e-07 6.52902821e-08 7.07187399e-08] [-5.52468336e-22 -1.30580564e-07 7.07187399e-08] [ 1.13086086e-07 6.52902821e-08 7.07187399e-08] [-1.13086086e-07 6.52902821e-08 7.07187399e-08] [-2.99888968e-22 -1.30580564e-07 7.07187399e-08] [ 1.13086086e-07 6.52902821e-08 7.07187399e-08] [-4.61288849e-09 2.66325241e-09 3.64797944e-08] [ 2.53611452e-22 -5.32650482e-09 3.64797944e-08] [ 4.61288849e-09 2.66325241e-09 3.64797944e-08] [-4.61288849e-09 2.66325241e-09 3.64797944e-08] [-7.72512214e-22 -5.32650482e-09 3.64797944e-08] [ 4.61288849e-09 2.66325241e-09 3.64797944e-08] [-4.61288849e-09 2.66325241e-09 3.64797944e-08] [-4.30575063e-22 -5.32650482e-09 3.64797944e-08] [ 4.61288849e-09 2.66325241e-09 3.64797944e-08] [-1.29366192e-23 -2.12408652e-23 1.59102723e-07] [-1.29366192e-23 -2.12408652e-23 1.59102723e-07] [-1.29366192e-23 -2.12408652e-23 1.59102723e-07] [-1.65466396e-23 7.92663076e-24 -5.93736896e-08] [ 2.62019717e-23 7.92663076e-24 -5.93736896e-08] [ 4.82766604e-24 7.92663076e-24 -5.93736896e-08] [ 6.29055657e-23 -7.60415576e-23 1.49717564e-08] [ 3.08441072e-23 -7.60415576e-23 1.49717564e-08] [ 3.08441072e-23 -7.60415576e-23 1.49717564e-08]] stress = [ 7.99851829e-11 7.99851829e-11 2.27520351e-09 9.23882580e-23 3.20060602e-23 -7.24236336e-26] energy per atom = -11.406031456170332 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.17462266 0.82537734 0.33036888] [0.8248882 0.1751118 0.11712935] [0.50820328 0.49179672 0.22957727] [0. 0. 0.16932263] [0. 0. 0.59781366] [0. 0. 0.84951157] [0. 0. 0.07438753] [0. 0. 0.72518771] [0. 0. 0.37923781] [0.8748637 0.1251363 0.25562277] [0.45915461 0.54084539 0.13351363] [0.53927716 0.46072284 0.32490227] [0. 0. 0.01095033] [0. 0. 0.44448765] [0. 0. 0.2322586 ]] spacegroup = 160 cell = [[7.0905, 0, 0], [-3.54525, 6.1405531255336, 0], [0, 0, 25.7797]] ========================================= Step Time Energy fmax BFGS: 0 10:52:05 -917.761160 4.5952 BFGS: 1 10:52:06 -922.055186 1.6105 BFGS: 2 10:52:06 -922.765600 0.5502 BFGS: 3 10:52:06 -922.809853 0.4412 BFGS: 4 10:52:06 -922.872218 0.3697 BFGS: 5 10:52:06 -922.907592 0.3558 BFGS: 6 10:52:06 -922.929471 0.3557 BFGS: 7 10:52:06 -922.948335 0.3583 BFGS: 8 10:52:06 -922.967814 0.3560 BFGS: 9 10:52:06 -922.990495 0.3439 BFGS: 10 10:52:06 -923.013457 0.3238 BFGS: 11 10:52:06 -923.038446 0.3010 BFGS: 12 10:52:06 -923.060932 0.2776 BFGS: 13 10:52:06 -923.081886 0.2544 BFGS: 14 10:52:06 -923.095902 0.2867 BFGS: 15 10:52:06 -923.112079 0.3153 BFGS: 16 10:52:06 -923.129634 0.3307 BFGS: 17 10:52:07 -923.140246 0.3347 BFGS: 18 10:52:07 -923.158512 0.3288 BFGS: 19 10:52:07 -923.175119 0.3141 BFGS: 20 10:52:07 -923.190833 0.2914 BFGS: 21 10:52:07 -923.206626 0.2612 BFGS: 22 10:52:07 -923.220994 0.2239 BFGS: 23 10:52:07 -923.230667 0.1794 BFGS: 24 10:52:07 -923.237715 0.1273 BFGS: 25 10:52:07 -923.242880 0.0956 BFGS: 26 10:52:07 -923.247011 0.0992 BFGS: 27 10:52:07 -923.249243 0.0979 BFGS: 28 10:52:07 -923.255098 0.0904 BFGS: 29 10:52:07 -923.257995 0.0833 BFGS: 30 10:52:07 -923.260308 0.0778 BFGS: 31 10:52:07 -923.261995 0.0764 BFGS: 32 10:52:07 -923.261984 0.0784 BFGS: 33 10:52:07 -923.262587 0.0810 BFGS: 34 10:52:07 -923.262997 0.0826 BFGS: 35 10:52:07 -923.263499 0.0830 BFGS: 36 10:52:07 -923.264173 0.0813 BFGS: 37 10:52:07 -923.265136 0.0771 BFGS: 38 10:52:07 -923.267327 0.0709 BFGS: 39 10:52:07 -923.268610 0.0628 BFGS: 40 10:52:07 -923.270805 0.0519 BFGS: 41 10:52:07 -923.275442 0.0467 BFGS: 42 10:52:07 -923.278088 0.0423 BFGS: 43 10:52:07 -923.282130 0.0369 BFGS: 44 10:52:07 -923.287031 0.0340 BFGS: 45 10:52:07 -923.289030 0.0383 BFGS: 46 10:52:07 -923.290629 0.0452 BFGS: 47 10:52:07 -923.291550 0.0444 BFGS: 48 10:52:07 -923.291818 0.0356 BFGS: 49 10:52:07 -923.292212 0.0194 BFGS: 50 10:52:07 -923.292427 0.0198 BFGS: 51 10:52:07 -923.292629 0.0204 BFGS: 52 10:52:08 -923.292739 0.0240 BFGS: 53 10:52:08 -923.292890 0.0208 BFGS: 54 10:52:08 -923.293086 0.0116 BFGS: 55 10:52:08 -923.293208 0.0082 BFGS: 56 10:52:08 -923.293298 0.0074 BFGS: 57 10:52:08 -923.293288 0.0056 BFGS: 58 10:52:08 -923.293291 0.0038 BFGS: 59 10:52:08 -923.293291 0.0041 BFGS: 60 10:52:08 -923.293284 0.0025 BFGS: 61 10:52:08 -923.293276 0.0009 BFGS: 62 10:52:08 -923.293278 0.0006 BFGS: 63 10:52:08 -923.293286 0.0004 BFGS: 64 10:52:08 -923.293275 0.0002 BFGS: 65 10:52:08 -923.293273 0.0001 BFGS: 66 10:52:08 -923.293285 0.0001 BFGS: 67 10:52:08 -923.293285 0.0000 BFGS: 68 10:52:08 -923.293264 0.0000 BFGS: 69 10:52:08 -923.293286 0.0000 BFGS: 70 10:52:08 -923.293272 0.0000 BFGS: 71 10:52:08 -923.293278 0.0000 BFGS: 72 10:52:08 -923.293283 0.0000 BFGS: 73 10:52:08 -923.293293 0.0000 BFGS: 74 10:52:08 -923.293286 0.0000 BFGS: 75 10:52:09 -923.293279 0.0000 BFGS: 76 10:52:09 -923.293286 0.0000 BFGS: 77 10:52:09 -923.293287 0.0000 BFGS: 78 10:52:09 -923.293277 0.0000 BFGS: 79 10:52:09 -923.293282 0.0000 BFGS: 80 10:52:09 -923.293280 0.0000 BFGS: 81 10:52:09 -923.293275 0.0000 BFGS: 82 10:52:09 -923.293288 0.0000 BFGS: 83 10:52:09 -923.293290 0.0000 BFGS: 84 10:52:09 -923.293277 0.0000 BFGS: 85 10:52:09 -923.293278 0.0000 BFGS: 86 10:52:09 -923.293278 0.0000 BFGS: 87 10:52:09 -923.293289 0.0000 BFGS: 88 10:52:09 -923.293283 0.0000 BFGS: 89 10:52:09 -923.293283 0.0000 BFGS: 90 10:52:09 -923.293281 0.0000 BFGS: 91 10:52:09 -923.293283 0.0000 BFGS: 92 10:52:09 -923.293282 0.0000 BFGS: 93 10:52:09 -923.293278 0.0000 BFGS: 94 10:52:09 -923.293290 0.0000 BFGS: 95 10:52:09 -923.293284 0.0000 BFGS: 96 10:52:09 -923.293285 0.0000 BFGS: 97 10:52:09 -923.293279 0.0000 BFGS: 98 10:52:09 -923.293281 0.0000 BFGS: 99 10:52:10 -923.293283 0.0000 BFGS: 100 10:52:10 -923.293280 0.0000 BFGS: 101 10:52:10 -923.293279 0.0000 BFGS: 102 10:52:10 -923.293283 0.0000 BFGS: 103 10:52:10 -923.293286 0.0000 BFGS: 104 10:52:10 -923.293278 0.0000 BFGS: 105 10:52:10 -923.293283 0.0000 BFGS: 106 10:52:10 -923.293285 0.0000 BFGS: 107 10:52:10 -923.293285 0.0000 BFGS: 108 10:52:10 -923.293287 0.0000 BFGS: 109 10:52:10 -923.293278 0.0000 BFGS: 110 10:52:10 -923.293283 0.0000 BFGS: 111 10:52:10 -923.293284 0.0000 BFGS: 112 10:52:10 -923.293281 0.0000 BFGS: 113 10:52:10 -923.293282 0.0000 BFGS: 114 10:52:10 -923.293279 0.0000 BFGS: 115 10:52:11 -923.293281 0.0000 BFGS: 116 10:52:11 -923.293289 0.0000 BFGS: 117 10:52:11 -923.293284 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11:04:37 -923.293281 0.0000 BFGS: 9913 11:04:37 -923.293283 0.0000 BFGS: 9914 11:04:37 -923.293282 0.0000 BFGS: 9915 11:04:37 -923.293285 0.0000 BFGS: 9916 11:04:37 -923.293279 0.0000 BFGS: 9917 11:04:38 -923.293285 0.0000 BFGS: 9918 11:04:38 -923.293285 0.0000 BFGS: 9919 11:04:38 -923.293278 0.0000 BFGS: 9920 11:04:38 -923.293284 0.0000 BFGS: 9921 11:04:38 -923.293280 0.0000 BFGS: 9922 11:04:38 -923.293285 0.0000 BFGS: 9923 11:04:38 -923.293280 0.0000 BFGS: 9924 11:04:38 -923.293283 0.0000 BFGS: 9925 11:04:38 -923.293283 0.0000 BFGS: 9926 11:04:38 -923.293283 0.0000 BFGS: 9927 11:04:38 -923.293279 0.0000 BFGS: 9928 11:04:38 -923.293286 0.0000 BFGS: 9929 11:04:39 -923.293282 0.0000 BFGS: 9930 11:04:39 -923.293281 0.0000 BFGS: 9931 11:04:39 -923.293282 0.0000 BFGS: 9932 11:04:39 -923.293285 0.0000 BFGS: 9933 11:04:39 -923.293280 0.0000 BFGS: 9934 11:04:39 -923.293286 0.0000 BFGS: 9935 11:04:39 -923.293277 0.0000 BFGS: 9936 11:04:39 -923.293285 0.0000 BFGS: 9937 11:04:39 -923.293283 0.0000 BFGS: 9938 11:04:39 -923.293282 0.0000 BFGS: 9939 11:04:39 -923.293282 0.0000 BFGS: 9940 11:04:39 -923.293282 0.0000 BFGS: 9941 11:04:40 -923.293283 0.0000 BFGS: 9942 11:04:40 -923.293281 0.0000 BFGS: 9943 11:04:40 -923.293285 0.0000 BFGS: 9944 11:04:40 -923.293279 0.0000 BFGS: 9945 11:04:40 -923.293286 0.0000 BFGS: 9946 11:04:40 -923.293277 0.0000 BFGS: 9947 11:04:40 -923.293285 0.0000 BFGS: 9948 11:04:40 -923.293282 0.0000 BFGS: 9949 11:04:40 -923.293282 0.0000 BFGS: 9950 11:04:40 -923.293287 0.0000 BFGS: 9951 11:04:40 -923.293277 0.0000 BFGS: 9952 11:04:40 -923.293285 0.0000 BFGS: 9953 11:04:40 -923.293283 0.0000 BFGS: 9954 11:04:41 -923.293281 0.0000 BFGS: 9955 11:04:41 -923.293282 0.0000 BFGS: 9956 11:04:41 -923.293283 0.0000 BFGS: 9957 11:04:41 -923.293280 0.0000 BFGS: 9958 11:04:41 -923.293286 0.0000 BFGS: 9959 11:04:41 -923.293280 0.0000 BFGS: 9960 11:04:41 -923.293285 0.0000 BFGS: 9961 11:04:41 -923.293282 0.0000 BFGS: 9962 11:04:41 -923.293285 0.0000 BFGS: 9963 11:04:41 -923.293281 0.0000 BFGS: 9964 11:04:42 -923.293283 0.0000 BFGS: 9965 11:04:42 -923.293283 0.0000 BFGS: 9966 11:04:42 -923.293280 0.0000 BFGS: 9967 11:04:42 -923.293282 0.0000 BFGS: 9968 11:04:42 -923.293285 0.0000 BFGS: 9969 11:04:42 -923.293279 0.0000 BFGS: 9970 11:04:42 -923.293284 0.0000 BFGS: 9971 11:04:42 -923.293283 0.0000 BFGS: 9972 11:04:42 -923.293282 0.0000 BFGS: 9973 11:04:42 -923.293282 0.0000 BFGS: 9974 11:04:42 -923.293283 0.0000 BFGS: 9975 11:04:42 -923.293281 0.0000 BFGS: 9976 11:04:43 -923.293285 0.0000 BFGS: 9977 11:04:43 -923.293278 0.0000 BFGS: 9978 11:04:43 -923.293286 0.0000 BFGS: 9979 11:04:43 -923.293283 0.0000 BFGS: 9980 11:04:43 -923.293281 0.0000 BFGS: 9981 11:04:43 -923.293282 0.0000 BFGS: 9982 11:04:43 -923.293283 0.0000 BFGS: 9983 11:04:43 -923.293280 0.0000 BFGS: 9984 11:04:43 -923.293286 0.0000 BFGS: 9985 11:04:43 -923.293279 0.0000 BFGS: 9986 11:04:43 -923.293285 0.0000 BFGS: 9987 11:04:43 -923.293283 0.0000 BFGS: 9988 11:04:44 -923.293279 0.0000 BFGS: 9989 11:04:44 -923.293282 0.0000 BFGS: 9990 11:04:44 -923.293285 0.0000 BFGS: 9991 11:04:44 -923.293280 0.0000 BFGS: 9992 11:04:44 -923.293286 0.0000 BFGS: 9993 11:04:44 -923.293278 0.0000 BFGS: 9994 11:04:44 -923.293284 0.0000 BFGS: 9995 11:04:44 -923.293283 0.0000 BFGS: 9996 11:04:44 -923.293282 0.0000 BFGS: 9997 11:04:44 -923.293281 0.0000 BFGS: 9998 11:04:44 -923.293285 0.0000 BFGS: 9999 11:04:45 -923.293279 0.0000 BFGS: 10000 11:04:45 -923.293286 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.8934160673617976e-07 eV/Angstrom Maximum stress component: 3.844048743200007e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0.17694005 0.82305995 0.3289147 ] [0.17694005 0.3538801 0.3289147 ] [0.6461199 0.82305995 0.3289147 ] [0.84360672 0.15639328 0.66224804] [0.84360672 0.68721344 0.66224804] [0.31278656 0.15639328 0.66224804] [0.51027339 0.48972661 0.99558137] [0.51027339 0.02054677 0.99558137] [0.97945323 0.48972661 0.99558137] [0.82366315 0.17633685 0.11869749] [0.82366315 0.64732631 0.11869749] [0.35267369 0.17633685 0.11869749] [0.49032982 0.50967018 0.45203082] [0.49032982 0.98065964 0.45203082] [0.01934036 0.50967018 0.45203082] [0.15699649 0.84300351 0.78536415] [0.15699649 0.31399297 0.78536415] [0.68600703 0.84300351 0.78536415] [0.50936658 0.49063342 0.23015398] [0.50936658 0.01873315 0.23015398] [0.98126685 0.49063342 0.23015398] [0.17603324 0.82396676 0.56348731] [0.17603324 0.35206649 0.56348731] [0.64793351 0.82396676 0.56348731] [0.84269991 0.15730009 0.89682064] [0.84269991 0.68539982 0.89682064] [0.31460018 0.15730009 0.89682064] [1. 0. 0.17290246] [0.66666667 0.33333333 0.50623579] [0.33333333 0.66666667 0.83956913] [1. 1. 0.59631016] [0.66666667 0.33333333 0.92964349] [0.33333333 0.66666667 0.26297683] [1. 1. 0.84734691] [0.66666667 0.33333333 0.18068024] [0.33333333 0.66666667 0.51401358] [1. 0. 0.07232051] [0.66666667 0.33333333 0.40565384] [0.33333333 0.66666667 0.73898718] [1. 1. 0.7244528 ] [0.66666667 0.33333333 0.05778613] [0.33333333 0.66666667 0.39111946] [1. 0. 0.3804655 ] [0.66666667 0.33333333 0.71379883] [0.33333333 0.66666667 0.04713217] [0.88010979 0.11989021 0.25469169] [0.88010979 0.76021957 0.25469169] [0.23978043 0.11989021 0.25469169] [0.54677645 0.45322355 0.58802503] [0.54677645 0.09355291 0.58802503] [0.90644709 0.45322355 0.58802503] [0.21344312 0.78655688 0.92135836] [0.21344312 0.42688624 0.92135836] [0.57311376 0.78655688 0.92135836] [0.45277677 0.54722323 0.13287807] [0.45277677 0.90555354 0.13287807] [0.09444646 0.54722323 0.13287807] [0.11944344 0.88055656 0.46621141] [0.11944344 0.23888687 0.46621141] [0.76111313 0.88055656 0.46621141] [0.7861101 0.2138899 0.79954474] [0.7861101 0.57222021 0.79954474] [0.42777979 0.2138899 0.79954474] [0.54488703 0.45511297 0.32606769] [0.54488703 0.08977407 0.32606769] [0.91022593 0.45511297 0.32606769] [0.2115537 0.7884463 0.65940103] [0.2115537 0.4231074 0.65940103] [0.5768926 0.7884463 0.65940103] [0.87822037 0.12177963 0.99273436] [0.87822037 0.75644074 0.99273436] [0.24355926 0.12177963 0.99273436] [1. 0. 0.0107308 ] [0.66666667 0.33333333 0.34406413] [0.33333333 0.66666667 0.67739747] [1. 1. 0.44401092] [0.66666667 0.33333333 0.77734425] [0.33333333 0.66666667 0.11067758] [1. 0. 0.23374906] [0.66666667 0.33333333 0.56708239] [0.33333333 0.66666667 0.90041573]] cellpar = Cell([[7.189083347294556, 3.918972882686136e-19, 2.3982250525712055e-16], [-3.5945416736472784, 6.225928808680752, 4.809488935304757e-16], [1.3092127820505015e-15, 3.3856089697279952e-15, 25.622947524878967]]) forces = [[-4.10691344e-08 2.37112758e-08 2.62011703e-07] [ 2.18456431e-22 -4.74225516e-08 2.62011703e-07] [ 4.10691344e-08 2.37112758e-08 2.62011703e-07] [-4.10691344e-08 2.37112758e-08 2.62011703e-07] [-7.17243190e-23 -4.74225516e-08 2.62011703e-07] [ 4.10691344e-08 2.37112758e-08 2.62011703e-07] [-4.10691344e-08 2.37112758e-08 2.62011703e-07] [ 5.22542844e-22 -4.74225516e-08 2.62011703e-07] [ 4.10691344e-08 2.37112758e-08 2.62011703e-07] [ 3.43227141e-08 -1.98162282e-08 -9.34609379e-08] [-1.02037924e-21 3.96324564e-08 -9.34609379e-08] [-3.43227141e-08 -1.98162282e-08 -9.34609379e-08] [ 3.43227141e-08 -1.98162282e-08 -9.34609379e-08] [ 3.84119410e-23 3.96324564e-08 -9.34609379e-08] [-3.43227141e-08 -1.98162282e-08 -9.34609379e-08] [ 3.43227141e-08 -1.98162282e-08 -9.34609379e-08] [ 1.08908287e-21 3.96324564e-08 -9.34609379e-08] [-3.43227141e-08 -1.98162282e-08 -9.34609379e-08] [-7.69374586e-09 4.44198625e-09 1.01188596e-08] [ 4.34019950e-23 -8.88397249e-09 1.01188596e-08] [ 7.69374586e-09 4.44198625e-09 1.01188596e-08] [-7.69374586e-09 4.44198625e-09 1.01188596e-08] [ 4.26086519e-23 -8.88397249e-09 1.01188596e-08] [ 7.69374586e-09 4.44198625e-09 1.01188596e-08] [-7.69374586e-09 4.44198625e-09 1.01188596e-08] [ 2.78129407e-23 -8.88397249e-09 1.01188596e-08] [ 7.69374586e-09 4.44198625e-09 1.01188596e-08] [ 2.50507755e-23 -5.38570862e-23 -1.30438548e-07] [-6.66479976e-24 -1.72350944e-23 -1.30438548e-07] [-1.72366582e-23 -1.72350944e-23 -1.30438548e-07] [-7.96833453e-23 5.39130557e-23 -7.71904424e-09] [-8.49692745e-23 5.39130557e-23 -7.71904424e-09] [-7.17544515e-23 3.56020598e-23 -7.71904424e-09] [-1.15413793e-24 -2.98458723e-24 -2.25879369e-08] [-1.15413793e-24 -2.98458723e-24 -2.25879369e-08] [-1.15413793e-24 -2.98458723e-24 -2.25879369e-08] [ 5.39979143e-24 2.76331488e-23 2.09133048e-07] [ 1.13862212e-25 2.76331488e-23 2.09133048e-07] [ 1.13862212e-25 2.76331488e-23 2.09133048e-07] [ 1.74083110e-23 -2.33929629e-23 -7.31066104e-08] [ 1.55052333e-24 -1.42374650e-23 -7.31066104e-08] [ 3.19446163e-23 -3.25484609e-23 -7.31066104e-08] [ 5.05099968e-24 -1.89185210e-23 -4.59786770e-09] [-2.87789414e-24 1.77034709e-23 -4.59786770e-09] [-5.52085875e-24 -6.07525037e-25 -4.59786770e-09] [ 2.79216491e-08 -1.61205716e-08 -4.96392915e-09] [-5.66104623e-22 3.22411433e-08 -4.96392915e-09] [-2.79216491e-08 -1.61205716e-08 -4.96392915e-09] [ 2.79216491e-08 -1.61205716e-08 -4.96392915e-09] [ 1.18084272e-21 3.22411433e-08 -4.96392915e-09] [-2.79216491e-08 -1.61205716e-08 -4.96392915e-09] [ 2.79216491e-08 -1.61205716e-08 -4.96392915e-09] [ 8.41147252e-22 3.22411433e-08 -4.96392915e-09] [-2.79216491e-08 -1.61205716e-08 -4.96392915e-09] [ 1.93224691e-08 -1.11558327e-08 -8.31612586e-09] [-3.77019488e-22 2.23116655e-08 -8.31612586e-09] [-1.93224691e-08 -1.11558327e-08 -8.31612586e-09] [ 1.93224691e-08 -1.11558327e-08 -8.31612586e-09] [-4.44735459e-23 2.23116655e-08 -8.31612586e-09] [-1.93224691e-08 -1.11558327e-08 -8.31612586e-09] [ 1.93224691e-08 -1.11558327e-08 -8.31612586e-09] [ 6.30589656e-22 2.23116655e-08 -8.31612586e-09] [-1.93224691e-08 -1.11558327e-08 -8.31612586e-09] [-8.88997064e-08 5.13262694e-08 -3.28867734e-08] [ 8.49713485e-22 -1.02652539e-07 -3.28867734e-08] [ 8.88997064e-08 5.13262694e-08 -3.28867734e-08] [-8.88997064e-08 5.13262694e-08 -3.28867734e-08] [ 5.97347574e-22 -1.02652539e-07 -3.28867734e-08] [ 8.88997064e-08 5.13262694e-08 -3.28867734e-08] [-8.88997064e-08 5.13262694e-08 -3.28867734e-08] [-1.61684937e-22 -1.02652539e-07 -3.28867734e-08] [ 8.88997064e-08 5.13262694e-08 -3.28867734e-08] [-1.18704307e-23 2.39806098e-23 1.81489921e-07] [ 5.15607199e-23 -4.92633739e-23 1.81489921e-07] [ 7.27044368e-23 -4.92633739e-23 1.81489921e-07] [-3.44458598e-23 -3.43991864e-23 -2.60339737e-07] [-3.44458598e-23 -3.43991864e-23 -2.60339737e-07] [ 7.12727245e-23 -1.07643170e-22 -2.60339737e-07] [ 2.75034308e-23 -3.82312588e-23 -2.89341607e-07] [-9.93588703e-23 -3.82312588e-23 -2.89341607e-07] [-5.70714366e-23 -3.82312588e-23 -2.89341607e-07]] stress = [ 2.85456372e-09 2.85456372e-09 3.84404874e-09 -1.04399203e-22 -3.61798620e-23 -1.82329784e-26] energy per atom = -11.398682540298065 =============================================== 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