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 17:26:47 -68.236017 1.931565 BFGS: 1 17:26:47 -69.030801 1.630880 BFGS: 2 17:26:48 -69.955995 1.030917 BFGS: 3 17:26:48 -70.350699 0.443366 BFGS: 4 17:26:48 -70.448040 0.427957 BFGS: 5 17:26:49 -70.541927 0.310815 BFGS: 6 17:26:49 -70.577129 0.145659 BFGS: 7 17:26:50 -70.586246 0.138247 BFGS: 8 17:26:50 -70.591897 0.133607 BFGS: 9 17:26:50 -70.600829 0.130849 BFGS: 10 17:26:50 -70.608723 0.134089 BFGS: 11 17:26:50 -70.613580 0.140337 BFGS: 12 17:26:50 -70.616757 0.144484 BFGS: 13 17:26:50 -70.622006 0.147429 BFGS: 14 17:26:50 -70.632049 0.146336 BFGS: 15 17:26:51 -70.644891 0.168636 BFGS: 16 17:26:51 -70.657976 0.189125 BFGS: 17 17:26:51 -70.671112 0.196127 BFGS: 18 17:26:51 -70.684014 0.193805 BFGS: 19 17:26:51 -70.696561 0.185174 BFGS: 20 17:26:51 -70.708758 0.172095 BFGS: 21 17:26:51 -70.720568 0.155990 BFGS: 22 17:26:51 -70.731924 0.137855 BFGS: 23 17:26:52 -70.742728 0.128532 BFGS: 24 17:26:53 -70.752853 0.122697 BFGS: 25 17:26:54 -70.762145 0.113481 BFGS: 26 17:26:54 -70.770435 0.103908 BFGS: 27 17:26:54 -70.777552 0.092545 BFGS: 28 17:26:54 -70.783354 0.078456 BFGS: 29 17:26:54 -70.787801 0.063406 BFGS: 30 17:26:54 -70.790833 0.055365 BFGS: 31 17:26:54 -70.793862 0.059138 BFGS: 32 17:26:54 -70.799161 0.079997 BFGS: 33 17:26:54 -70.803742 0.087356 BFGS: 34 17:26:55 -70.807773 0.067422 BFGS: 35 17:26:55 -70.810509 0.052148 BFGS: 36 17:26:55 -70.812393 0.052801 BFGS: 37 17:26:55 -70.813482 0.046061 BFGS: 38 17:26:55 -70.814316 0.038275 BFGS: 39 17:26:55 -70.815452 0.029417 BFGS: 40 17:26:55 -70.816970 0.024518 BFGS: 41 17:26:55 -70.818181 0.019266 BFGS: 42 17:26:55 -70.818685 0.018819 BFGS: 43 17:26:55 -70.818880 0.017137 BFGS: 44 17:26:55 -70.819097 0.018133 BFGS: 45 17:26:55 -70.819468 0.018357 BFGS: 46 17:26:55 -70.819932 0.019616 BFGS: 47 17:26:55 -70.820324 0.018960 BFGS: 48 17:26:55 -70.820565 0.018851 BFGS: 49 17:26:55 -70.820743 0.020188 BFGS: 50 17:26:55 -70.820940 0.020274 BFGS: 51 17:26:55 -70.821188 0.019189 BFGS: 52 17:26:55 -70.821510 0.022512 BFGS: 53 17:26:55 -70.821923 0.023515 BFGS: 54 17:26:55 -70.822392 0.020105 BFGS: 55 17:26:55 -70.822809 0.023604 BFGS: 56 17:26:55 -70.823134 0.023526 BFGS: 57 17:26:55 -70.823462 0.026823 BFGS: 58 17:26:56 -70.823922 0.025388 BFGS: 59 17:26:56 -70.824487 0.021054 BFGS: 60 17:26:56 -70.824932 0.017796 BFGS: 61 17:26:56 -70.825135 0.014524 BFGS: 62 17:26:56 -70.825222 0.012853 BFGS: 63 17:26:56 -70.825294 0.012063 BFGS: 64 17:26:56 -70.825359 0.012104 BFGS: 65 17:26:56 -70.825396 0.012742 BFGS: 66 17:26:56 -70.825418 0.013302 BFGS: 67 17:26:56 -70.825445 0.013735 BFGS: 68 17:26:56 -70.825496 0.013992 BFGS: 69 17:26:56 -70.825576 0.013618 BFGS: 70 17:26:56 -70.825655 0.012384 BFGS: 71 17:26:56 -70.825702 0.011088 BFGS: 72 17:26:56 -70.825728 0.010317 BFGS: 73 17:26:56 -70.825762 0.009686 BFGS: 74 17:26:56 -70.825832 0.008866 BFGS: 75 17:26:56 -70.825963 0.016010 BFGS: 76 17:26:56 -70.826156 0.020777 BFGS: 77 17:26:56 -70.826334 0.016904 BFGS: 78 17:26:56 -70.826431 0.008352 BFGS: 79 17:26:56 -70.826478 0.007544 BFGS: 80 17:26:56 -70.826524 0.008823 BFGS: 81 17:26:56 -70.826596 0.014078 BFGS: 82 17:26:56 -70.826684 0.014993 BFGS: 83 17:26:56 -70.826759 0.009727 BFGS: 84 17:26:57 -70.826799 0.005478 BFGS: 85 17:26:57 -70.826819 0.005082 BFGS: 86 17:26:57 -70.826836 0.006175 BFGS: 87 17:26:57 -70.826855 0.005505 BFGS: 88 17:26:57 -70.826874 0.005439 BFGS: 89 17:26:57 -70.826887 0.003768 BFGS: 90 17:26:57 -70.826894 0.002874 BFGS: 91 17:26:57 -70.826900 0.002724 BFGS: 92 17:26:57 -70.826906 0.002091 BFGS: 93 17:26:57 -70.826910 0.002049 BFGS: 94 17:26:57 -70.826913 0.001669 BFGS: 95 17:26:57 -70.826915 0.001832 BFGS: 96 17:26:57 -70.826917 0.001947 BFGS: 97 17:26:57 -70.826921 0.002362 BFGS: 98 17:26:57 -70.826927 0.003116 BFGS: 99 17:26:57 -70.826932 0.002809 BFGS: 100 17:26:57 -70.826935 0.001394 BFGS: 101 17:26:57 -70.826936 0.000345 BFGS: 102 17:26:57 -70.826936 0.000063 BFGS: 103 17:26:57 -70.826936 0.000021 BFGS: 104 17:26:57 -70.826936 0.000006 BFGS: 105 17:26:57 -70.826936 0.000001 BFGS: 106 17:26:57 -70.826936 0.000000 BFGS: 107 17:26:58 -70.826936 0.000000 BFGS: 108 17:26:58 -70.826936 0.000000 BFGS: 109 17:26:58 -70.826936 0.000000 Minimization converged after 109 steps. Maximum force component: 2.6584942767159114e-09 eV/Angstrom Maximum stress component: 4.4446361122028314e-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 4.48648842e-11 5.00000000e-01] [2.03964543e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 7.96035457e-01 5.00000000e-01] [4.48651108e-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 7.83893570e-12 1.00000000e+00] [3.00231133e-01 1.00000000e+00 1.00000000e+00] [1.00000000e+00 6.99768867e-01 2.98971958e-11] [7.83916214e-12 3.00231133e-01 2.98971958e-11] [8.00231133e-01 5.00000000e-01 2.98971958e-11] [1.99768867e-01 5.00000000e-01 2.98971958e-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([[12.072084118547838, -1.491476898047359e-18, -1.3031740165895467e-35], [1.4914768980473581e-18, 12.072084118547831, -7.910348356876382e-18], [4.222923659834715e-36, -2.971616286701646e-18, 4.449120449144222]]) forces = [[-2.35684698e-09 2.07127212e-09 -1.02585469e-09] [ 2.35684698e-09 -2.07127212e-09 -1.02585469e-09] [-2.07127212e-09 -2.35684698e-09 -1.02585469e-09] [ 2.07127212e-09 2.35684698e-09 -1.02585469e-09] [ 2.35684698e-09 -2.07127212e-09 1.02585469e-09] [-2.35684698e-09 2.07127212e-09 1.02585469e-09] [ 2.07127212e-09 2.35684698e-09 1.02585469e-09] [-2.07127212e-09 -2.35684698e-09 1.02585469e-09] [ 1.09894142e-09 1.92574062e-09 -2.34031356e-09] [-1.09894142e-09 -1.92574062e-09 -2.34031356e-09] [-1.92574062e-09 1.09894142e-09 -2.34031356e-09] [ 1.92574062e-09 -1.09894142e-09 -2.34031356e-09] [-1.09894142e-09 -1.92574062e-09 2.34031356e-09] [ 1.09894142e-09 1.92574062e-09 2.34031356e-09] [ 1.92574062e-09 -1.09894142e-09 2.34031356e-09] [-1.92574062e-09 1.09894142e-09 2.34031356e-09] [-1.22453993e-10 1.14380482e-09 7.48484454e-10] [ 1.22453993e-10 -1.14380482e-09 7.48484454e-10] [-1.14380482e-09 -1.22453993e-10 7.48484454e-10] [ 1.14380482e-09 1.22453993e-10 7.48484454e-10] [ 1.22453993e-10 -1.14380482e-09 -7.48484454e-10] [-1.22453993e-10 1.14380482e-09 -7.48484454e-10] [ 1.14380482e-09 1.22453993e-10 -7.48484454e-10] [-1.14380482e-09 -1.22453993e-10 -7.48484454e-10] [-4.01474783e-10 4.28390389e-10 -5.35031247e-10] [ 4.01474783e-10 -4.28390389e-10 -5.35031247e-10] [-4.28390389e-10 -4.01474783e-10 -5.35031247e-10] [ 4.28390389e-10 4.01474783e-10 -5.35031247e-10] [ 4.01474783e-10 -4.28390389e-10 5.35031247e-10] [-4.01474783e-10 4.28390389e-10 5.35031247e-10] [ 4.28390389e-10 4.01474783e-10 5.35031247e-10] [-4.28390389e-10 -4.01474783e-10 5.35031247e-10] [-1.48910508e-10 -9.40991882e-10 1.52872419e-09] [ 1.48910508e-10 9.40991882e-10 1.52872419e-09] [ 9.40991882e-10 -1.48910508e-10 1.52872419e-09] [-9.40991882e-10 1.48910508e-10 1.52872419e-09] [ 1.48910508e-10 9.40991882e-10 -1.52872419e-09] [-1.48910508e-10 -9.40991882e-10 -1.52872419e-09] [-9.40991882e-10 1.48910508e-10 -1.52872419e-09] [ 9.40991882e-10 -1.48910508e-10 -1.52872419e-09] [-8.88090972e-11 2.65849428e-09 -1.82617108e-09] [ 8.88090972e-11 -2.65849428e-09 -1.82617108e-09] [-2.65849428e-09 -8.88090972e-11 -1.82617108e-09] [ 2.65849428e-09 8.88090972e-11 -1.82617108e-09] [ 8.88090972e-11 -2.65849428e-09 1.82617108e-09] [-8.88090972e-11 2.65849428e-09 1.82617108e-09] [ 2.65849428e-09 8.88090972e-11 1.82617108e-09] [-2.65849428e-09 -8.88090972e-11 1.82617108e-09]] stress = [ 4.44463611e-12 4.44463611e-12 7.92248037e-13 -1.37504776e-30 -4.11653008e-48 1.06055304e-46] energy per atom = -1.4755611622804679 =============================================== 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.