element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_jk2l_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.865', '0.3025651', '0.70410438', '0.59847704', '0.55929149', '0.77813309', '0.094857259', '0.66576469', '0.84538633'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.70410438 0. 0. ] [0.59847704 0. 0.5 ] [0.55929149 0.44070851 0. ] [0.77813309 0.22186691 0. ] [0.09485726 0.66576469 0.84538633]] spacegroup = 177 cell = [[12.865, 0, 0], [-6.4325, 11.141416819687, 0], [0, 0, 3.8925]] ========================================= Step Time Energy fmax BFGS: 0 22:21:17 -464.800240 2.218073 BFGS: 1 22:21:18 -465.488521 1.223561 BFGS: 2 22:21:18 -465.817734 0.290056 BFGS: 3 22:21:18 -465.828959 0.256622 BFGS: 4 22:21:19 -465.833224 0.243730 BFGS: 5 22:21:19 -465.835914 0.238589 BFGS: 6 22:21:20 -465.839007 0.233587 BFGS: 7 22:21:20 -465.843141 0.224549 BFGS: 8 22:21:21 -465.849921 0.205492 BFGS: 9 22:21:21 -465.856868 0.184869 BFGS: 10 22:21:22 -465.865596 0.165345 BFGS: 11 22:21:23 -465.873082 0.156023 BFGS: 12 22:21:24 -465.880701 0.159851 BFGS: 13 22:21:25 -465.888265 0.159399 BFGS: 14 22:21:25 -465.896695 0.155325 BFGS: 15 22:21:26 -465.904896 0.148110 BFGS: 16 22:21:27 -465.915880 0.138033 BFGS: 17 22:21:28 -465.922282 0.130922 BFGS: 18 22:21:29 -465.928143 0.137938 BFGS: 19 22:21:30 -465.933453 0.143702 BFGS: 20 22:21:31 -465.938020 0.148227 BFGS: 21 22:21:31 -465.941771 0.151450 BFGS: 22 22:21:32 -465.944754 0.153177 BFGS: 23 22:21:33 -465.946995 0.152949 BFGS: 24 22:21:34 -465.948755 0.149600 BFGS: 25 22:21:35 -465.950663 0.142869 BFGS: 26 22:21:37 -465.959065 0.125876 BFGS: 27 22:21:38 -465.965123 0.109557 BFGS: 28 22:21:39 -465.972948 0.134585 BFGS: 29 22:21:41 -465.981581 0.146781 BFGS: 30 22:21:41 -465.988713 0.145117 BFGS: 31 22:21:42 -465.995751 0.131900 BFGS: 32 22:21:42 -466.001198 0.110450 BFGS: 33 22:21:44 -466.003817 0.083955 BFGS: 34 22:21:46 -466.006434 0.055021 BFGS: 35 22:21:48 -466.008943 0.028213 BFGS: 36 22:21:51 -466.009511 0.009994 BFGS: 37 22:21:52 -466.009553 0.007080 BFGS: 38 22:21:54 -466.009570 0.004131 BFGS: 39 22:21:55 -466.009569 0.003493 BFGS: 40 22:21:55 -466.009571 0.002132 BFGS: 41 22:21:55 -466.009565 0.001381 BFGS: 42 22:21:55 -466.009567 0.000700 BFGS: 43 22:21:56 -466.009582 0.000174 BFGS: 44 22:21:57 -466.009565 0.000032 BFGS: 45 22:21:58 -466.009569 0.000012 BFGS: 46 22:21:59 -466.009572 0.000005 BFGS: 47 22:22:00 -466.009574 0.000002 BFGS: 48 22:22:01 -466.009572 0.000001 BFGS: 49 22:22:02 -466.009572 0.000000 BFGS: 50 22:22:03 -466.009566 0.000001 BFGS: 51 22:22:03 -466.009570 0.000000 BFGS: 52 22:22:04 -466.009573 0.000000 BFGS: 53 22:22:05 -466.009570 0.000000 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9935 23:23:24 -466.009563 0.000000 BFGS: 9936 23:23:24 -466.009562 0.000000 BFGS: 9937 23:23:24 -466.009567 0.000000 BFGS: 9938 23:23:24 -466.009560 0.000000 BFGS: 9939 23:23:24 -466.009567 0.000000 BFGS: 9940 23:23:24 -466.009560 0.000000 BFGS: 9941 23:23:24 -466.009563 0.000000 BFGS: 9942 23:23:24 -466.009562 0.000000 BFGS: 9943 23:23:24 -466.009567 0.000000 BFGS: 9944 23:23:24 -466.009560 0.000000 BFGS: 9945 23:23:24 -466.009563 0.000000 BFGS: 9946 23:23:24 -466.009562 0.000000 BFGS: 9947 23:23:25 -466.009567 0.000000 BFGS: 9948 23:23:25 -466.009560 0.000000 BFGS: 9949 23:23:25 -466.009563 0.000000 BFGS: 9950 23:23:25 -466.009562 0.000000 BFGS: 9951 23:23:25 -466.009567 0.000000 BFGS: 9952 23:23:25 -466.009560 0.000000 BFGS: 9953 23:23:25 -466.009567 0.000000 BFGS: 9954 23:23:25 -466.009560 0.000000 BFGS: 9955 23:23:25 -466.009563 0.000000 BFGS: 9956 23:23:25 -466.009562 0.000000 BFGS: 9957 23:23:26 -466.009567 0.000000 BFGS: 9958 23:23:26 -466.009560 0.000000 BFGS: 9959 23:23:26 -466.009563 0.000000 BFGS: 9960 23:23:26 -466.009562 0.000000 BFGS: 9961 23:23:27 -466.009567 0.000000 BFGS: 9962 23:23:27 -466.009560 0.000000 BFGS: 9963 23:23:28 -466.009563 0.000000 BFGS: 9964 23:23:28 -466.009562 0.000000 BFGS: 9965 23:23:28 -466.009567 0.000000 BFGS: 9966 23:23:29 -466.009560 0.000000 BFGS: 9967 23:23:29 -466.009567 0.000000 BFGS: 9968 23:23:29 -466.009560 0.000000 BFGS: 9969 23:23:30 -466.009563 0.000000 BFGS: 9970 23:23:30 -466.009562 0.000000 BFGS: 9971 23:23:31 -466.009567 0.000000 BFGS: 9972 23:23:31 -466.009560 0.000000 BFGS: 9973 23:23:31 -466.009563 0.000000 BFGS: 9974 23:23:32 -466.009562 0.000000 BFGS: 9975 23:23:32 -466.009567 0.000000 BFGS: 9976 23:23:33 -466.009560 0.000000 BFGS: 9977 23:23:34 -466.009563 0.000000 BFGS: 9978 23:23:34 -466.009562 0.000000 BFGS: 9979 23:23:34 -466.009567 0.000000 BFGS: 9980 23:23:35 -466.009560 0.000000 BFGS: 9981 23:23:35 -466.009567 0.000000 BFGS: 9982 23:23:35 -466.009560 0.000000 BFGS: 9983 23:23:36 -466.009563 0.000000 BFGS: 9984 23:23:36 -466.009562 0.000000 BFGS: 9985 23:23:36 -466.009567 0.000000 BFGS: 9986 23:23:36 -466.009560 0.000000 BFGS: 9987 23:23:37 -466.009563 0.000000 BFGS: 9988 23:23:37 -466.009562 0.000000 BFGS: 9989 23:23:37 -466.009567 0.000000 BFGS: 9990 23:23:37 -466.009560 0.000000 BFGS: 9991 23:23:38 -466.009563 0.000000 BFGS: 9992 23:23:39 -466.009562 0.000000 BFGS: 9993 23:23:39 -466.009567 0.000000 BFGS: 9994 23:23:39 -466.009560 0.000000 BFGS: 9995 23:23:40 -466.009567 0.000000 BFGS: 9996 23:23:40 -466.009560 0.000000 BFGS: 9997 23:23:40 -466.009563 0.000000 BFGS: 9998 23:23:40 -466.009562 0.000000 BFGS: 9999 23:23:41 -466.009567 0.000000 BFGS: 10000 23:23:41 -466.009560 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6954201539523457e-07 eV/Angstrom Maximum stress component: 9.512705663941244e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.01054598e-01 1.42046094e-32 5.18693091e-35] [1.00000000e+00 7.01054598e-01 1.26699352e-35] [2.98945402e-01 2.98945402e-01 8.28472936e-35] [2.98945402e-01 8.50197735e-32 0.00000000e+00] [1.00000000e+00 2.98945402e-01 0.00000000e+00] [7.01054598e-01 7.01054598e-01 4.91523292e-35] [6.01823005e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 6.01823005e-01 5.00000000e-01] [3.98176995e-01 3.98176995e-01 5.00000000e-01] [3.98176995e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 3.98176995e-01 5.00000000e-01] [6.01823005e-01 6.01823005e-01 5.00000000e-01] [5.60367585e-01 4.39632415e-01 1.80998418e-36] [5.60367585e-01 1.20735170e-01 0.00000000e+00] [8.79264830e-01 4.39632415e-01 0.00000000e+00] [4.39632415e-01 5.60367585e-01 4.52366087e-35] [4.39632415e-01 8.79264830e-01 2.36059065e-35] [1.20735170e-01 5.60367585e-01 0.00000000e+00] [7.79072574e-01 2.20927426e-01 1.25552187e-35] [7.79072574e-01 5.58145147e-01 9.89524648e-36] [4.41854853e-01 2.20927426e-01 1.49672612e-35] [2.20927426e-01 7.79072574e-01 0.00000000e+00] [2.20927426e-01 4.41854853e-01 3.79633208e-36] [5.58145147e-01 7.79072574e-01 0.00000000e+00] [9.74965435e-02 6.66977367e-01 8.42597984e-01] [3.33022633e-01 4.30519176e-01 8.42597984e-01] [5.69480824e-01 9.02503457e-01 8.42597984e-01] [9.02503457e-01 3.33022633e-01 8.42597984e-01] [6.66977367e-01 5.69480824e-01 8.42597984e-01] [4.30519176e-01 9.74965435e-02 8.42597984e-01] [6.66977367e-01 9.74965435e-02 1.57402016e-01] [4.30519176e-01 3.33022633e-01 1.57402016e-01] [9.02503457e-01 5.69480824e-01 1.57402016e-01] [3.33022633e-01 9.02503457e-01 1.57402016e-01] [5.69480824e-01 6.66977367e-01 1.57402016e-01] [9.74965435e-02 4.30519176e-01 1.57402016e-01]] cellpar = Cell([[12.970988411463733, -3.6739286459980003e-19, 3.209470930941609e-37], [-6.485494205731866, 11.233205476521157, -1.278231696281917e-37], [-1.9149023055577016e-37, 2.8350039229000003e-36, 3.727642734131964]]) forces = [[ 5.54797867e-08 -1.67255588e-22 -1.92714613e-25] [-2.77398933e-08 4.80469047e-08 -5.46727972e-46] [-2.77398933e-08 -4.80469047e-08 -9.63573063e-26] [-5.54797867e-08 -2.41587563e-22 1.60595510e-25] [ 2.77398933e-08 -4.80469047e-08 1.28476408e-25] [ 2.77398933e-08 4.80469047e-08 -1.92714613e-25] [ 1.69542015e-07 5.94676144e-22 2.56952817e-25] [-8.47710077e-08 1.46827692e-07 2.56952817e-25] [-8.47710077e-08 -1.46827692e-07 -1.28476408e-25] [-1.69542015e-07 4.80214188e-27 5.13905633e-25] [ 8.47710077e-08 -1.46827692e-07 -2.56952817e-25] [ 8.47710077e-08 1.46827692e-07 -2.56952817e-25] [-9.45599846e-09 5.45942326e-09 1.54171690e-24] [-8.86870013e-22 -1.09188465e-08 8.19037103e-25] [ 9.45599846e-09 5.45942326e-09 -1.15628768e-24] [ 9.45599846e-09 -5.45942326e-09 -5.13905633e-25] [ 2.28988637e-22 1.09188465e-08 -1.44535959e-25] [-9.45599846e-09 -5.45942326e-09 2.56952817e-25] [-9.12249496e-08 5.26687492e-08 -2.10413390e-45] [ 4.53612166e-22 -1.05337498e-07 -3.06173428e-46] [ 9.12249496e-08 5.26687492e-08 3.21191021e-26] [ 9.12249496e-08 -5.26687492e-08 2.10413390e-45] [ 5.00208384e-23 1.05337498e-07 3.06173428e-46] [-9.12249496e-08 -5.26687492e-08 -3.21191021e-26] [-6.65398891e-08 -7.94028282e-09 -2.55179471e-08] [ 4.01464312e-08 -5.36550929e-08 -2.55179471e-08] [ 2.63934579e-08 6.15953758e-08 -2.55179471e-08] [ 6.65398891e-08 7.94028282e-09 -2.55179471e-08] [-4.01464312e-08 5.36550929e-08 -2.55179471e-08] [-2.63934579e-08 -6.15953758e-08 -2.55179471e-08] [ 2.63934579e-08 -6.15953758e-08 2.55179471e-08] [-6.65398891e-08 7.94028282e-09 2.55179471e-08] [ 4.01464312e-08 5.36550929e-08 2.55179471e-08] [-2.63934579e-08 6.15953758e-08 2.55179471e-08] [ 6.65398891e-08 -7.94028282e-09 2.55179471e-08] [-4.01464312e-08 -5.36550929e-08 2.55179471e-08]] stress = [-8.44105823e-09 -8.44105823e-09 -9.51270566e-09 4.98904619e-45 -1.39223257e-30 -9.93275362e-25] energy per atom = -12.94471000037186 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0