element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g Parameter names: ['a', 'c/a', '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: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 15:42:34 -68.236017 1.9316 BFGS: 1 15:42:35 -69.030801 1.6309 BFGS: 2 15:42:36 -69.955995 1.0309 BFGS: 3 15:42:36 -70.350699 0.4434 BFGS: 4 15:42:36 -70.448040 0.4280 BFGS: 5 15:42:36 -70.541927 0.3108 BFGS: 6 15:42:36 -70.577129 0.1457 BFGS: 7 15:42:37 -70.586246 0.1382 BFGS: 8 15:42:37 -70.591897 0.1336 BFGS: 9 15:42:38 -70.600829 0.1308 BFGS: 10 15:42:38 -70.608723 0.1341 BFGS: 11 15:42:38 -70.613580 0.1403 BFGS: 12 15:42:39 -70.616757 0.1445 BFGS: 13 15:42:39 -70.622006 0.1474 BFGS: 14 15:42:39 -70.632049 0.1463 BFGS: 15 15:42:39 -70.644891 0.1686 BFGS: 16 15:42:40 -70.657976 0.1891 BFGS: 17 15:42:40 -70.671112 0.1961 BFGS: 18 15:42:40 -70.684014 0.1938 BFGS: 19 15:42:41 -70.696561 0.1852 BFGS: 20 15:42:41 -70.708758 0.1721 BFGS: 21 15:42:42 -70.720568 0.1560 BFGS: 22 15:42:42 -70.731924 0.1379 BFGS: 23 15:42:42 -70.742728 0.1285 BFGS: 24 15:42:42 -70.752853 0.1227 BFGS: 25 15:42:43 -70.762145 0.1135 BFGS: 26 15:42:43 -70.770435 0.1039 BFGS: 27 15:42:44 -70.777552 0.0925 BFGS: 28 15:42:44 -70.783354 0.0785 BFGS: 29 15:42:45 -70.787801 0.0634 BFGS: 30 15:42:45 -70.790833 0.0554 BFGS: 31 15:42:46 -70.793862 0.0591 BFGS: 32 15:42:47 -70.799161 0.0800 BFGS: 33 15:42:48 -70.803742 0.0874 BFGS: 34 15:42:49 -70.807773 0.0674 BFGS: 35 15:42:50 -70.810509 0.0521 BFGS: 36 15:42:51 -70.812393 0.0528 BFGS: 37 15:42:52 -70.813482 0.0461 BFGS: 38 15:42:54 -70.814316 0.0383 BFGS: 39 15:42:58 -70.815452 0.0294 BFGS: 40 15:43:02 -70.816970 0.0245 BFGS: 41 15:43:04 -70.818181 0.0193 BFGS: 42 15:43:07 -70.818685 0.0188 BFGS: 43 15:43:09 -70.818880 0.0171 BFGS: 44 15:43:11 -70.819097 0.0181 BFGS: 45 15:43:14 -70.819468 0.0184 BFGS: 46 15:43:14 -70.819932 0.0196 BFGS: 47 15:43:15 -70.820324 0.0190 BFGS: 48 15:43:17 -70.820565 0.0189 BFGS: 49 15:43:19 -70.820743 0.0202 BFGS: 50 15:43:19 -70.820940 0.0203 BFGS: 51 15:43:20 -70.821188 0.0192 BFGS: 52 15:43:22 -70.821510 0.0225 BFGS: 53 15:43:23 -70.821923 0.0235 BFGS: 54 15:43:25 -70.822392 0.0201 BFGS: 55 15:43:26 -70.822809 0.0236 BFGS: 56 15:43:27 -70.823134 0.0235 BFGS: 57 15:43:28 -70.823462 0.0268 BFGS: 58 15:43:29 -70.823922 0.0254 BFGS: 59 15:43:30 -70.824487 0.0211 BFGS: 60 15:43:30 -70.824932 0.0178 BFGS: 61 15:43:32 -70.825135 0.0145 BFGS: 62 15:43:33 -70.825222 0.0129 BFGS: 63 15:43:33 -70.825294 0.0121 BFGS: 64 15:43:34 -70.825359 0.0121 BFGS: 65 15:43:35 -70.825396 0.0127 BFGS: 66 15:43:36 -70.825418 0.0133 BFGS: 67 15:43:37 -70.825445 0.0137 BFGS: 68 15:43:37 -70.825496 0.0140 BFGS: 69 15:43:38 -70.825576 0.0136 BFGS: 70 15:43:39 -70.825655 0.0124 BFGS: 71 15:43:39 -70.825702 0.0111 BFGS: 72 15:43:39 -70.825728 0.0103 BFGS: 73 15:43:40 -70.825762 0.0097 BFGS: 74 15:43:41 -70.825832 0.0089 BFGS: 75 15:43:42 -70.825963 0.0160 BFGS: 76 15:43:43 -70.826156 0.0208 BFGS: 77 15:43:44 -70.826334 0.0169 BFGS: 78 15:43:45 -70.826431 0.0084 BFGS: 79 15:43:46 -70.826478 0.0075 BFGS: 80 15:43:46 -70.826524 0.0088 BFGS: 81 15:43:46 -70.826596 0.0141 BFGS: 82 15:43:47 -70.826684 0.0150 BFGS: 83 15:43:47 -70.826759 0.0097 BFGS: 84 15:43:47 -70.826799 0.0055 BFGS: 85 15:43:48 -70.826819 0.0051 BFGS: 86 15:43:49 -70.826836 0.0062 BFGS: 87 15:43:50 -70.826855 0.0055 BFGS: 88 15:43:51 -70.826874 0.0054 BFGS: 89 15:43:52 -70.826887 0.0038 BFGS: 90 15:43:53 -70.826894 0.0029 BFGS: 91 15:43:54 -70.826900 0.0027 BFGS: 92 15:43:55 -70.826906 0.0021 BFGS: 93 15:43:56 -70.826910 0.0020 BFGS: 94 15:43:57 -70.826913 0.0017 BFGS: 95 15:43:58 -70.826915 0.0018 BFGS: 96 15:43:58 -70.826917 0.0019 BFGS: 97 15:43:59 -70.826921 0.0024 BFGS: 98 15:43:59 -70.826927 0.0031 BFGS: 99 15:44:00 -70.826932 0.0028 BFGS: 100 15:44:01 -70.826935 0.0014 BFGS: 101 15:44:01 -70.826936 0.0003 BFGS: 102 15:44:02 -70.826936 0.0001 BFGS: 103 15:44:02 -70.826936 0.0000 BFGS: 104 15:44:03 -70.826936 0.0000 BFGS: 105 15:44:04 -70.826936 0.0000 BFGS: 106 15:44:04 -70.826936 0.0000 BFGS: 107 15:44:06 -70.826936 0.0000 BFGS: 108 15:44:06 -70.826936 0.0000 BFGS: 109 15:44:07 -70.826936 0.0000 Minimization converged after 109 steps. Maximum force component: 2.6584954628330885e-09 eV/Angstrom Maximum stress component: 4.445142829175995e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 7.03964543e-01 5.00000000e-01] [5.00000000e-01 2.96035457e-01 5.00000000e-01] [7.96035457e-01 4.48652538e-11 5.00000000e-01] [2.03964543e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 7.96035457e-01 5.00000000e-01] [4.48654791e-11 2.03964543e-01 5.00000000e-01] [7.03964543e-01 5.00000000e-01 5.00000000e-01] [2.96035457e-01 5.00000000e-01 5.00000000e-01] [8.26378616e-01 1.73621384e-01 8.37482405e-01] [1.73621384e-01 8.26378616e-01 8.37482405e-01] [3.26378616e-01 3.26378616e-01 8.37482405e-01] [6.73621384e-01 6.73621384e-01 8.37482405e-01] [6.73621384e-01 3.26378616e-01 1.62517595e-01] [3.26378616e-01 6.73621384e-01 1.62517595e-01] [1.73621384e-01 1.73621384e-01 1.62517595e-01] [8.26378616e-01 8.26378616e-01 1.62517595e-01] [5.00000000e-01 8.00231133e-01 1.00000000e+00] [5.00000000e-01 1.99768867e-01 1.00000000e+00] [6.99768867e-01 7.83895565e-12 1.00000000e+00] [3.00231133e-01 1.00000000e+00 1.00000000e+00] [1.00000000e+00 6.99768867e-01 2.98978620e-11] [7.83917981e-12 3.00231133e-01 2.98978620e-11] [8.00231133e-01 5.00000000e-01 2.98978620e-11] [1.99768867e-01 5.00000000e-01 2.98978620e-11] [6.43074175e-01 1.43074175e-01 5.00000000e-01] [3.56925825e-01 8.56925825e-01 5.00000000e-01] [3.56925825e-01 1.43074175e-01 5.00000000e-01] [6.43074175e-01 8.56925825e-01 5.00000000e-01] [8.56925825e-01 3.56925825e-01 5.00000000e-01] [1.43074175e-01 6.43074175e-01 5.00000000e-01] [1.43074175e-01 3.56925825e-01 5.00000000e-01] [8.56925825e-01 6.43074175e-01 5.00000000e-01] [5.82608772e-01 7.57772489e-01 7.26453680e-01] [4.17391228e-01 2.42227511e-01 7.26453680e-01] [7.42227511e-01 8.26087724e-02 7.26453680e-01] [2.57772489e-01 9.17391228e-01 7.26453680e-01] [9.17391228e-01 7.42227511e-01 2.73546320e-01] [8.26087724e-02 2.57772489e-01 2.73546320e-01] [7.57772489e-01 4.17391228e-01 2.73546320e-01] [2.42227511e-01 5.82608772e-01 2.73546320e-01] [5.82608772e-01 2.42227511e-01 2.73546320e-01] [4.17391228e-01 7.57772489e-01 2.73546320e-01] [2.57772489e-01 8.26087723e-02 2.73546320e-01] [7.42227511e-01 9.17391228e-01 2.73546320e-01] [9.17391228e-01 2.57772489e-01 7.26453680e-01] [8.26087723e-02 7.42227511e-01 7.26453680e-01] [2.42227511e-01 4.17391228e-01 7.26453680e-01] [7.57772489e-01 5.82608772e-01 7.26453680e-01]] cellpar = Cell([[12.072084118547842, 3.499841771629963e-18, -4.153534985580598e-35], [-3.499841771629972e-18, 12.072084118547842, -3.605483623351293e-18], [1.4081520235588137e-35, -1.354764643709363e-18, 4.449120449144224]]) forces = [[-2.35686497e-09 2.07128474e-09 -1.02586279e-09] [ 2.35686497e-09 -2.07128474e-09 -1.02586279e-09] [-2.07128474e-09 -2.35686497e-09 -1.02586279e-09] [ 2.07128474e-09 2.35686497e-09 -1.02586279e-09] [ 2.35686497e-09 -2.07128474e-09 1.02586279e-09] [-2.35686497e-09 2.07128474e-09 1.02586279e-09] [ 2.07128474e-09 2.35686497e-09 1.02586279e-09] [-2.07128474e-09 -2.35686497e-09 1.02586279e-09] [ 1.09893265e-09 1.92572775e-09 -2.34031706e-09] [-1.09893265e-09 -1.92572775e-09 -2.34031706e-09] [-1.92572775e-09 1.09893265e-09 -2.34031706e-09] [ 1.92572775e-09 -1.09893265e-09 -2.34031706e-09] [-1.09893265e-09 -1.92572775e-09 2.34031706e-09] [ 1.09893265e-09 1.92572775e-09 2.34031706e-09] [ 1.92572775e-09 -1.09893265e-09 2.34031706e-09] [-1.92572775e-09 1.09893265e-09 2.34031706e-09] [-1.22458888e-10 1.14379896e-09 7.48481987e-10] [ 1.22458888e-10 -1.14379896e-09 7.48481987e-10] [-1.14379896e-09 -1.22458888e-10 7.48481987e-10] [ 1.14379896e-09 1.22458888e-10 7.48481987e-10] [ 1.22458888e-10 -1.14379896e-09 -7.48481987e-10] [-1.22458888e-10 1.14379896e-09 -7.48481987e-10] [ 1.14379896e-09 1.22458888e-10 -7.48481987e-10] [-1.14379896e-09 -1.22458888e-10 -7.48481987e-10] [-4.01478960e-10 4.28394296e-10 -5.35030138e-10] [ 4.01478960e-10 -4.28394296e-10 -5.35030138e-10] [-4.28394296e-10 -4.01478960e-10 -5.35030138e-10] [ 4.28394296e-10 4.01478960e-10 -5.35030138e-10] [ 4.01478960e-10 -4.28394296e-10 5.35030138e-10] [-4.01478960e-10 4.28394296e-10 5.35030138e-10] [ 4.28394296e-10 4.01478960e-10 5.35030138e-10] [-4.28394296e-10 -4.01478960e-10 5.35030138e-10] [-1.48904017e-10 -9.40999325e-10 1.52872650e-09] [ 1.48904017e-10 9.40999325e-10 1.52872650e-09] [ 9.40999325e-10 -1.48904017e-10 1.52872650e-09] [-9.40999325e-10 1.48904017e-10 1.52872650e-09] [ 1.48904017e-10 9.40999325e-10 -1.52872650e-09] [-1.48904017e-10 -9.40999325e-10 -1.52872650e-09] [-9.40999325e-10 1.48904017e-10 -1.52872650e-09] [ 9.40999325e-10 -1.48904017e-10 -1.52872650e-09] [-8.88330850e-11 2.65849546e-09 -1.82616020e-09] [ 8.88330850e-11 -2.65849546e-09 -1.82616020e-09] [-2.65849546e-09 -8.88330850e-11 -1.82616020e-09] [ 2.65849546e-09 8.88330850e-11 -1.82616020e-09] [ 8.88330850e-11 -2.65849546e-09 1.82616020e-09] [-8.88330850e-11 2.65849546e-09 1.82616020e-09] [ 2.65849546e-09 8.88330850e-11 1.82616020e-09] [-2.65849546e-09 -8.88330850e-11 1.82616020e-09]] stress = [ 4.44514283e-12 4.44514283e-12 7.92773189e-13 6.25184057e-31 -1.37283904e-47 2.70648692e-33] energy per atom = -1.4755611622804656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_85_4g_2g, while relaxed is A2B_tP48_125_iklm_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.