element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 14:48:07 -156.112017 3.198895 BFGS: 1 14:48:07 -157.150419 1.234403 BFGS: 2 14:48:07 -157.325097 1.252460 BFGS: 3 14:48:07 -157.621340 1.212025 BFGS: 4 14:48:07 -157.840916 1.088613 BFGS: 5 14:48:07 -158.001554 0.955873 BFGS: 6 14:48:07 -158.116564 0.809519 BFGS: 7 14:48:07 -158.203229 0.675628 BFGS: 8 14:48:07 -158.274844 0.549463 BFGS: 9 14:48:07 -158.339129 0.530645 BFGS: 10 14:48:07 -158.399940 0.555290 BFGS: 11 14:48:07 -158.457292 0.510460 BFGS: 12 14:48:07 -158.507720 0.370885 BFGS: 13 14:48:07 -158.542297 0.317839 BFGS: 14 14:48:07 -158.562129 0.271688 BFGS: 15 14:48:07 -158.584057 0.220647 BFGS: 16 14:48:07 -158.599017 0.256310 BFGS: 17 14:48:07 -158.614661 0.233633 BFGS: 18 14:48:08 -158.625021 0.188243 BFGS: 19 14:48:08 -158.633899 0.182187 BFGS: 20 14:48:08 -158.642405 0.190798 BFGS: 21 14:48:08 -158.650710 0.205063 BFGS: 22 14:48:08 -158.658531 0.217445 BFGS: 23 14:48:08 -158.667942 0.228090 BFGS: 24 14:48:08 -158.681413 0.240152 BFGS: 25 14:48:08 -158.694311 0.251150 BFGS: 26 14:48:08 -158.706703 0.232643 BFGS: 27 14:48:08 -158.717919 0.228974 BFGS: 28 14:48:08 -158.727586 0.225084 BFGS: 29 14:48:08 -158.735886 0.221354 BFGS: 30 14:48:08 -158.743428 0.217725 BFGS: 31 14:48:08 -158.750884 0.213938 BFGS: 32 14:48:08 -158.758580 0.216974 BFGS: 33 14:48:08 -158.766568 0.214612 BFGS: 34 14:48:08 -158.774702 0.202449 BFGS: 35 14:48:08 -158.782714 0.195537 BFGS: 36 14:48:08 -158.790339 0.188820 BFGS: 37 14:48:08 -158.797431 0.181003 BFGS: 38 14:48:09 -158.804037 0.172140 BFGS: 39 14:48:09 -158.810377 0.162422 BFGS: 40 14:48:09 -158.816738 0.152169 BFGS: 41 14:48:09 -158.823336 0.141759 BFGS: 42 14:48:09 -158.830261 0.164020 BFGS: 43 14:48:09 -158.837497 0.188429 BFGS: 44 14:48:09 -158.844972 0.208457 BFGS: 45 14:48:09 -158.852590 0.223448 BFGS: 46 14:48:09 -158.860247 0.233264 BFGS: 47 14:48:09 -158.867838 0.237989 BFGS: 48 14:48:09 -158.875262 0.237795 BFGS: 49 14:48:09 -158.882424 0.232885 BFGS: 50 14:48:09 -158.889233 0.223466 BFGS: 51 14:48:09 -158.895603 0.209737 BFGS: 52 14:48:09 -158.901462 0.191894 BFGS: 53 14:48:09 -158.906749 0.170149 BFGS: 54 14:48:09 -158.911421 0.164158 BFGS: 55 14:48:09 -158.915468 0.162365 BFGS: 56 14:48:09 -158.918923 0.159941 BFGS: 57 14:48:09 -158.921899 0.156840 BFGS: 58 14:48:09 -158.924631 0.153025 BFGS: 59 14:48:09 -158.927508 0.157273 BFGS: 60 14:48:09 -158.930978 0.162498 BFGS: 61 14:48:09 -158.935354 0.163927 BFGS: 62 14:48:09 -158.940711 0.188482 BFGS: 63 14:48:09 -158.946928 0.220254 BFGS: 64 14:48:09 -158.953774 0.244430 BFGS: 65 14:48:09 -158.960992 0.260646 BFGS: 66 14:48:09 -158.968347 0.269282 BFGS: 67 14:48:09 -158.975652 0.271139 BFGS: 68 14:48:09 -158.982771 0.267179 BFGS: 69 14:48:09 -158.989615 0.258363 BFGS: 70 14:48:09 -158.996129 0.245564 BFGS: 71 14:48:10 -159.002284 0.229534 BFGS: 72 14:48:10 -159.008068 0.210905 BFGS: 73 14:48:10 -159.013480 0.190200 BFGS: 74 14:48:10 -159.018526 0.167854 BFGS: 75 14:48:10 -159.023220 0.144237 BFGS: 76 14:48:10 -159.027575 0.122691 BFGS: 77 14:48:10 -159.031611 0.118144 BFGS: 78 14:48:10 -159.035352 0.114864 BFGS: 79 14:48:10 -159.038824 0.113623 BFGS: 80 14:48:10 -159.042058 0.111775 BFGS: 81 14:48:10 -159.045094 0.109167 BFGS: 82 14:48:10 -159.047979 0.110730 BFGS: 83 14:48:10 -159.050775 0.117559 BFGS: 84 14:48:10 -159.053564 0.121865 BFGS: 85 14:48:10 -159.056477 0.122295 BFGS: 86 14:48:10 -159.059758 0.115008 BFGS: 87 14:48:10 -159.062416 0.099496 BFGS: 88 14:48:10 -159.065086 0.075653 BFGS: 89 14:48:10 -159.066782 0.073727 BFGS: 90 14:48:10 -159.067759 0.064075 BFGS: 91 14:48:10 -159.068927 0.051884 BFGS: 92 14:48:10 -159.070765 0.067668 BFGS: 93 14:48:10 -159.072645 0.066803 BFGS: 94 14:48:10 -159.074009 0.052213 BFGS: 95 14:48:10 -159.075108 0.042938 BFGS: 96 14:48:10 -159.075694 0.038817 BFGS: 97 14:48:10 -159.076582 0.033157 BFGS: 98 14:48:10 -159.077355 0.046107 BFGS: 99 14:48:10 -159.077904 0.044048 BFGS: 100 14:48:10 -159.078253 0.030987 BFGS: 101 14:48:10 -159.078554 0.029053 BFGS: 102 14:48:10 -159.078817 0.026799 BFGS: 103 14:48:10 -159.078996 0.025186 BFGS: 104 14:48:10 -159.079092 0.024189 BFGS: 105 14:48:10 -159.079163 0.022994 BFGS: 106 14:48:10 -159.079242 0.021137 BFGS: 107 14:48:10 -159.079331 0.019494 BFGS: 108 14:48:10 -159.079440 0.021145 BFGS: 109 14:48:10 -159.079601 0.023138 BFGS: 110 14:48:10 -159.079898 0.024434 BFGS: 111 14:48:10 -159.080498 0.033910 BFGS: 112 14:48:10 -159.081474 0.043232 BFGS: 113 14:48:10 -159.082608 0.049102 BFGS: 114 14:48:10 -159.083890 0.052238 BFGS: 115 14:48:10 -159.085263 0.052894 BFGS: 116 14:48:10 -159.086631 0.051198 BFGS: 117 14:48:10 -159.087879 0.047346 BFGS: 118 14:48:10 -159.088965 0.041461 BFGS: 119 14:48:10 -159.089845 0.033512 BFGS: 120 14:48:10 -159.090472 0.023231 BFGS: 121 14:48:10 -159.090774 0.010706 BFGS: 122 14:48:10 -159.090799 0.005964 BFGS: 123 14:48:10 -159.090814 0.000933 BFGS: 124 14:48:10 -159.090815 0.000567 BFGS: 125 14:48:10 -159.090815 0.000255 BFGS: 126 14:48:10 -159.090815 0.000110 BFGS: 127 14:48:10 -159.090815 0.000059 BFGS: 128 14:48:10 -159.090815 0.000032 BFGS: 129 14:48:10 -159.090815 0.000008 BFGS: 130 14:48:10 -159.090815 0.000001 BFGS: 131 14:48:10 -159.090815 0.000001 BFGS: 132 14:48:10 -159.090815 0.000000 BFGS: 133 14:48:10 -159.090815 0.000000 BFGS: 134 14:48:10 -159.090815 0.000000 BFGS: 135 14:48:10 -159.090815 0.000000 Minimization converged after 135 steps. Maximum force component: 6.879181418950609e-09 eV/Angstrom Maximum stress component: 1.5906929965896376e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.1720621 0.9585621 0.4988754 ] [0.8279379 0.9585621 0.5011246 ] [0.6720621 0.4585621 0.4988754 ] [0.3279379 0.4585621 0.5011246 ] [0.3538793 0.19139648 0.25 ] [0.6461207 0.19139648 0.75 ] [0.8538793 0.69139648 0.25 ] [0.1461207 0.69139648 0.75 ] [0.1720621 0.9585621 0.0011246 ] [0.8279379 0.9585621 0.9988754 ] [0.6720621 0.4585621 0.0011246 ] [0.3279379 0.4585621 0.9988754 ] [0.49564207 0.88897119 0.75 ] [0.50435793 0.88897119 0.25 ] [0.99564207 0.38897119 0.75 ] [0.00435793 0.38897119 0.25 ] [0.28942419 0.00449866 0.25 ] [0.71057581 0.00449866 0.75 ] [0.78942419 0.50449866 0.25 ] [0.21057581 0.50449866 0.75 ] [0.7701726 0.87411948 0.25 ] [0.2298274 0.87411948 0.75 ] [0.2701726 0.37411948 0.25 ] [0.7298274 0.37411948 0.75 ]] cellpar = Cell([[6.158179411495848, -6.48583748743893e-18, -0.5193975583551926], [-5.5557805948255016e-18, 8.487750560302652, -1.3026568088817185e-17], [0.4784276018623651, -9.486638554198801e-18, 5.672423590774337]]) forces = [[ 3.18717087e-09 -4.36061123e-09 3.37811670e-09] [-3.18717087e-09 -4.36061123e-09 -3.37811670e-09] [ 3.18717087e-09 -4.36061123e-09 3.37811670e-09] [-3.18717087e-09 -4.36061123e-09 -3.37811670e-09] [ 2.44558090e-09 -2.81330031e-09 -2.66013484e-09] [-2.44558090e-09 -2.81330031e-09 2.66013484e-09] [ 2.44558090e-09 -2.81330031e-09 -2.66013484e-09] [-2.44558090e-09 -2.81330031e-09 2.66013484e-09] [-6.65535960e-11 6.87918142e-09 -1.38006893e-09] [ 6.65535960e-11 6.87918142e-09 1.38006893e-09] [-6.65535960e-11 6.87918142e-09 -1.38006893e-09] [ 6.65535960e-11 6.87918142e-09 1.38006893e-09] [ 2.54993367e-09 2.41018800e-09 -2.25342963e-10] [-2.54993367e-09 2.41018800e-09 2.25342963e-10] [ 2.54993367e-09 2.41018800e-09 -2.25342963e-10] [-2.54993367e-09 2.41018800e-09 2.25342963e-10] [-4.34635883e-09 2.73289959e-09 -1.41278014e-09] [ 4.34635883e-09 2.73289959e-09 1.41278014e-09] [-4.34635883e-09 2.73289959e-09 -1.41278014e-09] [ 4.34635883e-09 2.73289959e-09 1.41278014e-09] [ 3.41613937e-09 -4.84835664e-09 -4.09904870e-09] [-3.41613937e-09 -4.84835664e-09 4.09904870e-09] [ 3.41613937e-09 -4.84835664e-09 -4.09904870e-09] [-3.41613937e-09 -4.84835664e-09 4.09904870e-09]] stress = [-6.85117042e-11 1.59069300e-10 -8.45929334e-11 4.19633886e-26 8.88045998e-11 -5.88180286e-27] energy per atom = -6.628783974273546 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_5_4c_2c, while relaxed is A2B_oC24_40_2bc_2b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.