element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 09:20:22 -729.580457 1.700796 BFGS: 1 09:20:22 -730.316901 1.098753 BFGS: 2 09:20:22 -730.898027 0.278477 BFGS: 3 09:20:22 -730.935716 0.274978 BFGS: 4 09:20:22 -730.967576 0.253785 BFGS: 5 09:20:22 -730.980770 0.241178 BFGS: 6 09:20:22 -730.992591 0.231751 BFGS: 7 09:20:22 -730.997286 0.231335 BFGS: 8 09:20:22 -731.002454 0.230541 BFGS: 9 09:20:22 -731.011261 0.222725 BFGS: 10 09:20:22 -731.018659 0.200999 BFGS: 11 09:20:22 -731.031320 0.206780 BFGS: 12 09:20:22 -731.043964 0.199349 BFGS: 13 09:20:22 -731.055565 0.171108 BFGS: 14 09:20:22 -731.066725 0.125047 BFGS: 15 09:20:22 -731.071981 0.078205 BFGS: 16 09:20:22 -731.074034 0.082713 BFGS: 17 09:20:22 -731.074336 0.083862 BFGS: 18 09:20:22 -731.075191 0.087135 BFGS: 19 09:20:22 -731.075687 0.088589 BFGS: 20 09:20:22 -731.076497 0.089607 BFGS: 21 09:20:22 -731.077007 0.088799 BFGS: 22 09:20:22 -731.077766 0.085609 BFGS: 23 09:20:23 -731.079014 0.078008 BFGS: 24 09:20:23 -731.081339 0.068266 BFGS: 25 09:20:23 -731.085322 0.071135 BFGS: 26 09:20:23 -731.089634 0.063906 BFGS: 27 09:20:23 -731.091678 0.047364 BFGS: 28 09:20:23 -731.093285 0.019590 BFGS: 29 09:20:23 -731.093443 0.004051 BFGS: 30 09:20:23 -731.093436 0.001069 BFGS: 31 09:20:23 -731.093424 0.000091 BFGS: 32 09:20:23 -731.093428 0.000013 BFGS: 33 09:20:23 -731.093436 0.000001 BFGS: 34 09:20:23 -731.093423 0.000001 BFGS: 35 09:20:23 -731.093441 0.000001 BFGS: 36 09:20:23 -731.093431 0.000001 BFGS: 37 09:20:23 -731.093446 0.000000 BFGS: 38 09:20:23 -731.093431 0.000000 BFGS: 39 09:20:23 -731.093443 0.000000 BFGS: 40 09:20:23 -731.093434 0.000000 BFGS: 41 09:20:23 -731.093429 0.000000 BFGS: 42 09:20:23 -731.093636 0.000082 BFGS: 43 09:20:23 -731.093439 0.000052 BFGS: 44 09:20:23 -731.093426 0.000026 BFGS: 45 09:20:24 -731.093440 0.000013 BFGS: 46 09:20:24 -731.093445 0.000008 BFGS: 47 09:20:25 -731.093636 0.000080 BFGS: 48 09:20:25 -731.093431 0.000026 BFGS: 49 09:20:25 -731.093437 0.000014 BFGS: 50 09:20:25 -731.093438 0.000003 BFGS: 51 09:20:25 -731.093445 0.000003 BFGS: 52 09:20:25 -731.093436 0.000004 BFGS: 53 09:20:25 -731.093446 0.000002 BFGS: 54 09:20:26 -731.093443 0.000002 BFGS: 55 09:20:26 -731.093436 0.000002 BFGS: 56 09:20:26 -731.093420 0.000003 BFGS: 57 09:20:26 -731.093428 0.000002 BFGS: 58 09:20:26 -731.093428 0.000000 BFGS: 59 09:20:27 -731.093431 0.000000 BFGS: 60 09:20:27 -731.093431 0.000000 BFGS: 61 09:20:27 -731.093433 0.000000 BFGS: 62 09:20:27 -731.093429 0.000000 BFGS: 63 09:20:27 -731.093432 0.000000 BFGS: 64 09:20:27 -731.093429 0.000000 BFGS: 65 09:20:27 -731.093433 0.000000 BFGS: 66 09:20:27 -731.093430 0.000000 BFGS: 67 09:20:27 -731.093430 0.000000 BFGS: 68 09:20:27 -731.093430 0.000000 BFGS: 69 09:20:28 -731.093430 0.000000 BFGS: 70 09:20:28 -731.093434 0.000000 BFGS: 71 09:20:28 -731.093427 0.000000 BFGS: 72 09:20:28 -731.093436 0.000001 BFGS: 73 09:20:28 -731.093445 0.000000 BFGS: 74 09:20:28 -731.093430 0.000000 BFGS: 75 09:20:28 -731.093444 0.000000 BFGS: 76 09:20:28 -731.093430 0.000000 BFGS: 77 09:20:29 -731.093444 0.000000 BFGS: 78 09:20:29 -731.093443 0.000000 BFGS: 79 09:20:29 -731.093430 0.000000 BFGS: 80 09:20:29 -731.093444 0.000000 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-731.093650 0.000082 BFGS: 107 09:20:33 -731.093637 0.000052 BFGS: 108 09:20:33 -731.093422 0.000072 BFGS: 109 09:20:33 -731.093437 0.000050 BFGS: 110 09:20:33 -731.093423 0.000004 BFGS: 111 09:20:33 -731.093435 0.000002 BFGS: 112 09:20:34 -731.093430 0.000001 BFGS: 113 09:20:34 -731.093434 0.000002 BFGS: 114 09:20:34 -731.093424 0.000002 BFGS: 115 09:20:34 -731.093425 0.000001 BFGS: 116 09:20:34 -731.093434 0.000001 BFGS: 117 09:20:34 -731.093427 0.000001 BFGS: 118 09:20:34 -731.093450 0.000001 BFGS: 119 09:20:34 -731.093436 0.000000 BFGS: 120 09:20:34 -731.093441 0.000000 BFGS: 121 09:20:34 -731.093639 0.000082 BFGS: 122 09:20:35 -731.093439 0.000024 BFGS: 123 09:20:35 -731.093442 0.000020 BFGS: 124 09:20:35 -731.093444 0.000011 BFGS: 125 09:20:35 -731.093637 0.000078 BFGS: 126 09:20:36 -731.093423 0.000008 BFGS: 127 09:20:36 -731.093443 0.000005 BFGS: 128 09:20:36 -731.093431 0.000004 BFGS: 129 09:20:36 -731.093425 0.000004 BFGS: 130 09:20:36 -731.093416 0.000005 BFGS: 131 09:20:36 -731.093432 0.000003 BFGS: 132 09:20:36 -731.093425 0.000002 BFGS: 133 09:20:36 -731.093416 0.000001 BFGS: 134 09:20:36 -731.093423 0.000001 BFGS: 135 09:20:36 -731.093433 0.000000 BFGS: 136 09:20:37 -731.093434 0.000000 BFGS: 137 09:20:37 -731.093430 0.000000 BFGS: 138 09:20:37 -731.093432 0.000000 BFGS: 139 09:20:37 -731.093430 0.000000 BFGS: 140 09:20:38 -731.093433 0.000000 BFGS: 141 09:20:38 -731.093430 0.000000 BFGS: 142 09:20:38 -731.093433 0.000000 BFGS: 143 09:20:38 -731.093433 0.000000 BFGS: 144 09:20:39 -731.093433 0.000000 BFGS: 145 09:20:39 -731.093433 0.000000 BFGS: 146 09:20:39 -731.093433 0.000000 BFGS: 147 09:20:40 -731.093430 0.000000 BFGS: 148 09:20:40 -731.093430 0.000000 BFGS: 149 09:20:40 -731.093433 0.000000 BFGS: 150 09:20:40 -731.093425 0.000000 BFGS: 151 09:20:40 -731.093433 0.000000 BFGS: 152 09:20:41 -731.093430 0.000000 BFGS: 153 09:20:41 -731.093434 0.000000 BFGS: 154 09:20:41 -731.093430 0.000000 BFGS: 155 09:20:41 -731.093434 0.000000 BFGS: 156 09:20:41 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-731.093446 0.000000 BFGS: 182 09:20:47 -731.093430 0.000001 BFGS: 183 09:20:47 -731.093440 0.000000 BFGS: 184 09:20:47 -731.093433 0.000000 BFGS: 185 09:20:47 -731.093444 0.000000 BFGS: 186 09:20:48 -731.093443 0.000000 BFGS: 187 09:20:48 -731.093443 0.000000 BFGS: 188 09:20:48 -731.093430 0.000000 BFGS: 189 09:20:48 -731.093444 0.000000 BFGS: 190 09:20:48 -731.093440 0.000000 BFGS: 191 09:20:48 -731.093432 0.000000 BFGS: 192 09:20:48 -731.093447 0.000000 BFGS: 193 09:20:48 -731.093443 0.000000 BFGS: 194 09:20:48 -731.093429 0.000000 BFGS: 195 09:20:48 -731.093443 0.000000 BFGS: 196 09:20:48 -731.093650 0.000082 BFGS: 197 09:20:48 -731.093426 0.000027 BFGS: 198 09:20:48 -731.093422 0.000021 BFGS: 199 09:20:48 -731.093438 0.000007 BFGS: 200 09:20:49 -731.093431 0.000007 BFGS: 201 09:20:49 -731.093422 0.000004 BFGS: 202 09:20:49 -731.093425 0.000002 BFGS: 203 09:20:49 -731.093420 0.000001 BFGS: 204 09:20:49 -731.093439 0.000001 BFGS: 205 09:20:49 -731.093431 0.000000 BFGS: 206 09:20:49 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-731.093428 0.000000 BFGS: 9937 09:25:29 -731.093435 0.000001 BFGS: 9938 09:25:29 -731.093429 0.000001 BFGS: 9939 09:25:29 -731.093430 0.000000 BFGS: 9940 09:25:29 -731.093424 0.000000 BFGS: 9941 09:25:29 -731.093428 0.000000 BFGS: 9942 09:25:29 -731.093440 0.000000 BFGS: 9943 09:25:29 -731.093430 0.000000 BFGS: 9944 09:25:29 -731.093424 0.000000 BFGS: 9945 09:25:29 -731.093428 0.000000 BFGS: 9946 09:25:29 -731.093440 0.000000 BFGS: 9947 09:25:29 -731.093430 0.000000 BFGS: 9948 09:25:29 -731.093424 0.000000 BFGS: 9949 09:25:29 -731.093428 0.000000 BFGS: 9950 09:25:29 -731.093440 0.000000 BFGS: 9951 09:25:29 -731.093430 0.000000 BFGS: 9952 09:25:29 -731.093424 0.000000 BFGS: 9953 09:25:29 -731.093428 0.000000 BFGS: 9954 09:25:29 -731.093440 0.000000 BFGS: 9955 09:25:29 -731.093430 0.000000 BFGS: 9956 09:25:29 -731.093424 0.000000 BFGS: 9957 09:25:29 -731.093428 0.000000 BFGS: 9958 09:25:29 -731.093440 0.000000 BFGS: 9959 09:25:30 -731.093430 0.000000 BFGS: 9960 09:25:30 -731.093424 0.000000 BFGS: 9961 09:25:30 -731.093428 0.000000 BFGS: 9962 09:25:30 -731.093440 0.000000 BFGS: 9963 09:25:30 -731.093430 0.000000 BFGS: 9964 09:25:30 -731.093424 0.000000 BFGS: 9965 09:25:30 -731.093428 0.000000 BFGS: 9966 09:25:30 -731.093440 0.000000 BFGS: 9967 09:25:30 -731.093430 0.000000 BFGS: 9968 09:25:30 -731.093424 0.000000 BFGS: 9969 09:25:30 -731.093428 0.000000 BFGS: 9970 09:25:30 -731.093440 0.000000 BFGS: 9971 09:25:30 -731.093430 0.000000 BFGS: 9972 09:25:30 -731.093424 0.000000 BFGS: 9973 09:25:30 -731.093428 0.000000 BFGS: 9974 09:25:30 -731.093440 0.000000 BFGS: 9975 09:25:30 -731.093430 0.000000 BFGS: 9976 09:25:30 -731.093424 0.000000 BFGS: 9977 09:25:30 -731.093428 0.000000 BFGS: 9978 09:25:30 -731.093440 0.000000 BFGS: 9979 09:25:30 -731.093430 0.000000 BFGS: 9980 09:25:30 -731.093434 0.000001 BFGS: 9981 09:25:30 -731.093429 0.000001 BFGS: 9982 09:25:30 -731.093429 0.000000 BFGS: 9983 09:25:30 -731.093435 0.000001 BFGS: 9984 09:25:30 -731.093429 0.000001 BFGS: 9985 09:25:30 -731.093429 0.000000 BFGS: 9986 09:25:30 -731.093440 0.000000 BFGS: 9987 09:25:30 -731.093430 0.000000 BFGS: 9988 09:25:30 -731.093435 0.000001 BFGS: 9989 09:25:30 -731.093429 0.000001 BFGS: 9990 09:25:30 -731.093429 0.000000 BFGS: 9991 09:25:30 -731.093435 0.000001 BFGS: 9992 09:25:30 -731.093428 0.000001 BFGS: 9993 09:25:30 -731.093429 0.000000 BFGS: 9994 09:25:30 -731.093440 0.000000 BFGS: 9995 09:25:30 -731.093430 0.000000 BFGS: 9996 09:25:30 -731.093435 0.000001 BFGS: 9997 09:25:30 -731.093428 0.000001 BFGS: 9998 09:25:30 -731.093429 0.000000 BFGS: 9999 09:25:30 -731.093440 0.000000 BFGS: 10000 09:25:30 -731.093430 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.7448703492778733e-07 eV/Angstrom Maximum stress component: 1.44198480907759e-08 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.00000000e+00 5.00000000e-01] [2.41190298e-15 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 8.81031685e-27 1.19060302e-31] [2.41190298e-15 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.32267884e-01 1.76413686e-01 3.93714156e-01] [8.23586314e-01 6.55854198e-01 3.93714156e-01] [3.44145802e-01 1.67732116e-01 3.93714156e-01] [4.98934551e-01 5.09747019e-01 7.27047490e-01] [4.90252981e-01 9.89187531e-01 7.27047490e-01] [1.08124686e-02 5.01065449e-01 7.27047490e-01] [1.65601217e-01 8.43080353e-01 6.03808231e-02] [1.56919647e-01 3.22520865e-01 6.03808231e-02] [6.77479135e-01 8.34398783e-01 6.03808231e-02] [1.67732116e-01 8.23586314e-01 6.06285844e-01] [1.76413686e-01 3.44145802e-01 6.06285844e-01] [6.55854198e-01 8.32267884e-01 6.06285844e-01] [8.34398783e-01 1.56919647e-01 9.39619177e-01] [8.43080353e-01 6.77479135e-01 9.39619177e-01] [3.22520865e-01 1.65601217e-01 9.39619177e-01] [5.01065449e-01 4.90252981e-01 2.72952510e-01] [5.09747019e-01 1.08124686e-02 2.72952510e-01] [9.89187531e-01 4.98934551e-01 2.72952510e-01] [1.03666186e-02 3.77629422e-01 3.83898576e-01] [6.22370578e-01 6.32737197e-01 3.83898576e-01] [3.67262803e-01 9.89633381e-01 3.83898576e-01] [6.77033285e-01 7.10962755e-01 7.17231910e-01] [2.89037245e-01 9.66070530e-01 7.17231910e-01] [3.39294700e-02 3.22966715e-01 7.17231910e-01] [3.43699952e-01 4.42960886e-02 5.05652432e-02] [9.55703911e-01 2.99403863e-01 5.05652432e-02] [7.00596137e-01 6.56300048e-01 5.05652432e-02] [9.89633381e-01 6.22370578e-01 6.16101424e-01] [3.77629422e-01 3.67262803e-01 6.16101424e-01] [6.32737197e-01 1.03666186e-02 6.16101424e-01] [6.56300048e-01 9.55703911e-01 9.49434757e-01] [4.42960886e-02 7.00596137e-01 9.49434757e-01] [2.99403863e-01 3.43699952e-01 9.49434757e-01] [3.22966715e-01 2.89037245e-01 2.82768090e-01] [7.10962755e-01 3.39294700e-02 2.82768090e-01] [9.66070530e-01 6.77033285e-01 2.82768090e-01]] cellpar = Cell([[8.469703713436482, 1.1675290335973634e-10, -5.195496508787624e-18], [-4.234851856819377, 7.334978578305015, -1.5501178528577858e-17], [-6.6628450464344746e-18, 8.688931651776384e-16, 10.747393003055763]]) forces = [[ 1.65105266e-27 -1.54300742e-27 9.64630548e-28] [-3.04078763e-27 -4.19162411e-38 3.85852219e-27] [-4.56118145e-27 -6.28745565e-38 3.37620692e-27] [-4.13357069e-27 6.83037953e-27 -2.89389164e-27] [ 3.04078763e-27 4.19163970e-38 -1.92926110e-27] [ 7.60196908e-27 -5.26679867e-27 -1.56752464e-27] [ 7.60196908e-28 -1.31669967e-27 2.78261162e-45] [-3.04078763e-27 -4.19165530e-38 1.86528385e-45] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.87924579e-26 -1.48128713e-27 -1.41077218e-26] [-1.06427567e-26 2.10671947e-26 -7.71704438e-27] [-4.63720114e-26 3.12716171e-26 -1.35048277e-26] [-2.95526548e-26 2.79798680e-27 -1.32636700e-27] [ 1.06427567e-26 -2.10671947e-26 -7.71704438e-27] [ 4.56118145e-26 -3.16007920e-26 -1.92926110e-27] [ 2.43263011e-26 3.35331176e-37 -1.54340888e-26] [-2.43263011e-26 4.21343894e-26 -7.71704438e-27] [-6.08157527e-26 2.10671947e-26 -1.54340888e-26] [ 4.32657019e-11 -8.34122449e-09 -2.46707406e-08] [ 7.20207946e-09 4.20808144e-09 -2.46707406e-08] [-7.24534516e-09 4.13314305e-09 -2.46707406e-08] [ 4.32657019e-11 -8.34122449e-09 -2.46707406e-08] [ 7.20207946e-09 4.20808144e-09 -2.46707406e-08] [-7.24534516e-09 4.13314305e-09 -2.46707406e-08] [ 4.32657019e-11 -8.34122449e-09 -2.46707406e-08] [ 7.20207946e-09 4.20808144e-09 -2.46707406e-08] [-7.24534516e-09 4.13314305e-09 -2.46707406e-08] [-4.32657019e-11 8.34122449e-09 2.46707406e-08] [-7.20207946e-09 -4.20808144e-09 2.46707406e-08] [ 7.24534516e-09 -4.13314305e-09 2.46707406e-08] [-4.32657019e-11 8.34122449e-09 2.46707406e-08] [-7.20207946e-09 -4.20808144e-09 2.46707406e-08] [ 7.24534516e-09 -4.13314305e-09 2.46707406e-08] [-4.32657019e-11 8.34122449e-09 2.46707406e-08] [-7.20207946e-09 -4.20808144e-09 2.46707406e-08] [ 7.24534516e-09 -4.13314305e-09 2.46707406e-08] [ 2.24338805e-07 2.46189172e-08 2.74487035e-07] [-1.33490010e-07 1.81973645e-07 2.74487035e-07] [-9.08487947e-08 -2.06592563e-07 2.74487035e-07] [ 2.24338805e-07 2.46189172e-08 2.74487035e-07] [-1.33490010e-07 1.81973645e-07 2.74487035e-07] [-9.08487947e-08 -2.06592563e-07 2.74487035e-07] [ 2.24338805e-07 2.46189172e-08 2.74487035e-07] [-1.33490010e-07 1.81973645e-07 2.74487035e-07] [-9.08487947e-08 -2.06592563e-07 2.74487035e-07] [-2.24338805e-07 -2.46189172e-08 -2.74487035e-07] [ 1.33490010e-07 -1.81973645e-07 -2.74487035e-07] [ 9.08487947e-08 2.06592563e-07 -2.74487035e-07] [-2.24338805e-07 -2.46189172e-08 -2.74487035e-07] [ 1.33490010e-07 -1.81973645e-07 -2.74487035e-07] [ 9.08487947e-08 2.06592563e-07 -2.74487035e-07] [-2.24338805e-07 -2.46189172e-08 -2.74487035e-07] [ 1.33490010e-07 -1.81973645e-07 -2.74487035e-07] [ 9.08487947e-08 2.06592563e-07 -2.74487035e-07]] stress = [-1.44198481e-08 -1.44198481e-08 -1.36047270e-08 -1.88951751e-24 -1.16744103e-24 -4.30613431e-23] energy per atom = -13.538767214653845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0