element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR9_155_de_e Parameter names: ['a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0156894', '0.98872953', '0.3332793', '0.30867458', '0.71546358'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.3332793 0. 0.5 ] [0.80867458 0. 0. ] [0.21546358 0. 0. ]] spacegroup = 155 cell = [[8.0157, 0, 0], [-4.00785, 6.9417998291149, 0], [0, 0, 7.9253]] ========================================= Step Time Energy fmax BFGS: 0 14:45:57 -517.463674 3.2100 BFGS: 1 14:45:57 -519.137181 1.6563 BFGS: 2 14:45:57 -519.559260 0.5530 BFGS: 3 14:45:57 -519.604175 0.2246 BFGS: 4 14:45:57 -519.621904 0.1919 BFGS: 5 14:45:57 -519.636488 0.1794 BFGS: 6 14:45:57 -519.645353 0.2130 BFGS: 7 14:45:57 -519.647718 0.2327 BFGS: 8 14:45:57 -519.649524 0.2405 BFGS: 9 14:45:57 -519.653210 0.2386 BFGS: 10 14:45:57 -519.660038 0.2104 BFGS: 11 14:45:57 -519.666731 0.2346 BFGS: 12 14:45:57 -519.673254 0.2160 BFGS: 13 14:45:57 -519.679348 0.1612 BFGS: 14 14:45:57 -519.683159 0.1121 BFGS: 15 14:45:57 -519.684452 0.1044 BFGS: 16 14:45:57 -519.684945 0.0989 BFGS: 17 14:45:57 -519.686939 0.1091 BFGS: 18 14:45:57 -519.690179 0.1840 BFGS: 19 14:45:57 -519.695921 0.2451 BFGS: 20 14:45:57 -519.704729 0.2611 BFGS: 21 14:45:57 -519.713576 0.2477 BFGS: 22 14:45:57 -519.721450 0.2119 BFGS: 23 14:45:57 -519.726098 0.1575 BFGS: 24 14:45:58 -519.728999 0.0846 BFGS: 25 14:45:58 -519.738102 0.0122 BFGS: 26 14:45:58 -519.738124 0.0028 BFGS: 27 14:45:58 -519.738087 0.0003 BFGS: 28 14:45:58 -519.738083 0.0001 BFGS: 29 14:45:58 -519.738077 0.0000 BFGS: 30 14:45:58 -519.738084 0.0000 BFGS: 31 14:45:58 -519.738077 0.0000 BFGS: 32 14:45:58 -519.738077 0.0000 BFGS: 33 14:45:58 -519.738073 0.0000 BFGS: 34 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15:05:52 -519.738078 0.0000 BFGS: 9859 15:05:52 -519.738076 0.0000 BFGS: 9860 15:05:53 -519.738077 0.0000 BFGS: 9861 15:05:53 -519.738073 0.0000 BFGS: 9862 15:05:53 -519.738078 0.0000 BFGS: 9863 15:05:53 -519.738076 0.0000 BFGS: 9864 15:05:53 -519.738077 0.0000 BFGS: 9865 15:05:53 -519.738073 0.0000 BFGS: 9866 15:05:53 -519.738078 0.0000 BFGS: 9867 15:05:53 -519.738076 0.0000 BFGS: 9868 15:05:53 -519.738077 0.0000 BFGS: 9869 15:05:54 -519.738073 0.0000 BFGS: 9870 15:05:54 -519.738078 0.0000 BFGS: 9871 15:05:54 -519.738076 0.0000 BFGS: 9872 15:05:54 -519.738077 0.0000 BFGS: 9873 15:05:54 -519.738073 0.0000 BFGS: 9874 15:05:54 -519.738078 0.0000 BFGS: 9875 15:05:54 -519.738076 0.0000 BFGS: 9876 15:05:54 -519.738077 0.0000 BFGS: 9877 15:05:54 -519.738073 0.0000 BFGS: 9878 15:05:55 -519.738078 0.0000 BFGS: 9879 15:05:55 -519.738076 0.0000 BFGS: 9880 15:05:55 -519.738077 0.0000 BFGS: 9881 15:05:55 -519.738073 0.0000 BFGS: 9882 15:05:55 -519.738078 0.0000 BFGS: 9883 15:05:55 -519.738076 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15:05:58 -519.738073 0.0000 BFGS: 9910 15:05:58 -519.738078 0.0000 BFGS: 9911 15:05:59 -519.738076 0.0000 BFGS: 9912 15:05:59 -519.738077 0.0000 BFGS: 9913 15:05:59 -519.738073 0.0000 BFGS: 9914 15:05:59 -519.738078 0.0000 BFGS: 9915 15:05:59 -519.738076 0.0000 BFGS: 9916 15:06:00 -519.738077 0.0000 BFGS: 9917 15:06:00 -519.738073 0.0000 BFGS: 9918 15:06:00 -519.738078 0.0000 BFGS: 9919 15:06:00 -519.738076 0.0000 BFGS: 9920 15:06:00 -519.738077 0.0000 BFGS: 9921 15:06:00 -519.738073 0.0000 BFGS: 9922 15:06:00 -519.738078 0.0000 BFGS: 9923 15:06:00 -519.738076 0.0000 BFGS: 9924 15:06:01 -519.738077 0.0000 BFGS: 9925 15:06:01 -519.738073 0.0000 BFGS: 9926 15:06:01 -519.738078 0.0000 BFGS: 9927 15:06:01 -519.738076 0.0000 BFGS: 9928 15:06:01 -519.738077 0.0000 BFGS: 9929 15:06:01 -519.738073 0.0000 BFGS: 9930 15:06:01 -519.738078 0.0000 BFGS: 9931 15:06:01 -519.738076 0.0000 BFGS: 9932 15:06:01 -519.738077 0.0000 BFGS: 9933 15:06:02 -519.738073 0.0000 BFGS: 9934 15:06:02 -519.738078 0.0000 BFGS: 9935 15:06:02 -519.738076 0.0000 BFGS: 9936 15:06:02 -519.738077 0.0000 BFGS: 9937 15:06:02 -519.738073 0.0000 BFGS: 9938 15:06:02 -519.738078 0.0000 BFGS: 9939 15:06:03 -519.738076 0.0000 BFGS: 9940 15:06:03 -519.738077 0.0000 BFGS: 9941 15:06:03 -519.738073 0.0000 BFGS: 9942 15:06:04 -519.738078 0.0000 BFGS: 9943 15:06:04 -519.738076 0.0000 BFGS: 9944 15:06:04 -519.738077 0.0000 BFGS: 9945 15:06:04 -519.738073 0.0000 BFGS: 9946 15:06:04 -519.738078 0.0000 BFGS: 9947 15:06:04 -519.738076 0.0000 BFGS: 9948 15:06:05 -519.738077 0.0000 BFGS: 9949 15:06:05 -519.738073 0.0000 BFGS: 9950 15:06:05 -519.738078 0.0000 BFGS: 9951 15:06:05 -519.738076 0.0000 BFGS: 9952 15:06:05 -519.738077 0.0000 BFGS: 9953 15:06:05 -519.738073 0.0000 BFGS: 9954 15:06:06 -519.738078 0.0000 BFGS: 9955 15:06:06 -519.738076 0.0000 BFGS: 9956 15:06:06 -519.738077 0.0000 BFGS: 9957 15:06:06 -519.738073 0.0000 BFGS: 9958 15:06:06 -519.738078 0.0000 BFGS: 9959 15:06:06 -519.738076 0.0000 BFGS: 9960 15:06:06 -519.738077 0.0000 BFGS: 9961 15:06:07 -519.738073 0.0000 BFGS: 9962 15:06:07 -519.738078 0.0000 BFGS: 9963 15:06:07 -519.738076 0.0000 BFGS: 9964 15:06:07 -519.738077 0.0000 BFGS: 9965 15:06:07 -519.738073 0.0000 BFGS: 9966 15:06:07 -519.738078 0.0000 BFGS: 9967 15:06:07 -519.738076 0.0000 BFGS: 9968 15:06:07 -519.738077 0.0000 BFGS: 9969 15:06:08 -519.738073 0.0000 BFGS: 9970 15:06:08 -519.738078 0.0000 BFGS: 9971 15:06:08 -519.738076 0.0000 BFGS: 9972 15:06:08 -519.738077 0.0000 BFGS: 9973 15:06:08 -519.738073 0.0000 BFGS: 9974 15:06:08 -519.738078 0.0000 BFGS: 9975 15:06:08 -519.738076 0.0000 BFGS: 9976 15:06:09 -519.738077 0.0000 BFGS: 9977 15:06:09 -519.738073 0.0000 BFGS: 9978 15:06:09 -519.738078 0.0000 BFGS: 9979 15:06:09 -519.738076 0.0000 BFGS: 9980 15:06:09 -519.738077 0.0000 BFGS: 9981 15:06:10 -519.738073 0.0000 BFGS: 9982 15:06:10 -519.738078 0.0000 BFGS: 9983 15:06:10 -519.738076 0.0000 BFGS: 9984 15:06:10 -519.738077 0.0000 BFGS: 9985 15:06:10 -519.738073 0.0000 BFGS: 9986 15:06:10 -519.738078 0.0000 BFGS: 9987 15:06:10 -519.738076 0.0000 BFGS: 9988 15:06:10 -519.738077 0.0000 BFGS: 9989 15:06:11 -519.738073 0.0000 BFGS: 9990 15:06:11 -519.738078 0.0000 BFGS: 9991 15:06:11 -519.738076 0.0000 BFGS: 9992 15:06:11 -519.738077 0.0000 BFGS: 9993 15:06:12 -519.738073 0.0000 BFGS: 9994 15:06:12 -519.738078 0.0000 BFGS: 9995 15:06:12 -519.738076 0.0000 BFGS: 9996 15:06:12 -519.738077 0.0000 BFGS: 9997 15:06:12 -519.738073 0.0000 BFGS: 9998 15:06:13 -519.738078 0.0000 BFGS: 9999 15:06:13 -519.738076 0.0000 BFGS: 10000 15:06:13 -519.738077 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0887662444928957e-07 eV/Angstrom Maximum stress component: 3.057515867758448e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.39156568e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 3.39156568e-01 5.00000000e-01] [6.60843432e-01 6.60843432e-01 5.00000000e-01] [5.82323516e-03 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.72489902e-01 8.33333333e-01] [3.27510098e-01 9.94176765e-01 8.33333333e-01] [6.72489902e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 5.82323516e-03 1.66666667e-01] [9.94176765e-01 3.27510098e-01 1.66666667e-01] [8.16677510e-01 1.00000000e+00 6.89915879e-31] [1.00000000e+00 8.16677510e-01 1.12068744e-16] [1.83322490e-01 1.83322490e-01 5.60343722e-17] [4.83344177e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.50010843e-01 3.33333333e-01] [8.49989157e-01 5.16655823e-01 3.33333333e-01] [1.50010843e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.83344177e-01 6.66666667e-01] [5.16655823e-01 8.49989157e-01 6.66666667e-01] [2.22293564e-01 1.00000000e+00 0.00000000e+00] [1.00000000e+00 2.22293564e-01 5.60343722e-17] [7.77706436e-01 7.77706436e-01 1.12068744e-16] [8.88960230e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.55626897e-01 3.33333333e-01] [4.44373103e-01 1.11039770e-01 3.33333333e-01] [5.55626897e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.88960230e-01 6.66666667e-01] [1.11039770e-01 4.44373103e-01 6.66666667e-01]] cellpar = Cell([[7.868003455264997, -8.735620627240873e-18, -2.0669486102617667e-17], [-3.9340017276324986, 6.813890869323225, -6.96653688643278e-17], [-2.034320415307929e-17, -1.834867291546812e-15, 8.079842483310676]]) forces = [[ 5.93237378e-08 8.00951077e-23 5.78503388e-24] [-2.96618689e-08 5.13758639e-08 -5.25267953e-25] [-2.96618689e-08 -5.13758639e-08 6.62199239e-24] [ 5.93237378e-08 9.01152293e-23 -1.55845276e-25] [-2.96618689e-08 5.13758639e-08 -5.25267953e-25] [-2.96618689e-08 -5.13758639e-08 9.59243197e-24] [ 5.93237378e-08 7.50850468e-23 5.78503388e-24] [-2.96618689e-08 5.13758639e-08 5.41561121e-24] [-2.96618689e-08 -5.13758639e-08 6.62199239e-24] [ 1.08876624e-07 -2.01611259e-23 2.34774944e-23] [-5.44383122e-08 9.42899227e-08 -2.47275389e-23] [-5.44383122e-08 -9.42899227e-08 -1.65725930e-23] [ 1.08876624e-07 -6.02416125e-23 -2.86022228e-25] [-5.44383122e-08 9.42899227e-08 -1.28457805e-23] [-5.44383122e-08 -9.42899227e-08 -4.69083471e-24] [ 1.08876624e-07 -1.01410043e-23 -2.86022228e-25] [-5.44383122e-08 9.42899227e-08 -2.17570993e-23] [-5.44383122e-08 -9.42899227e-08 2.50135611e-23] [-2.68508287e-08 1.60351758e-22 7.05379496e-26] [ 1.34254144e-08 -2.32534998e-08 2.37744289e-25] [ 1.34254144e-08 2.32534998e-08 -3.08282239e-25] [-2.68508287e-08 2.98117120e-26 7.05379496e-26] [ 1.34254144e-08 -2.32534998e-08 2.40012609e-23] [ 1.34254144e-08 2.32534998e-08 2.34552344e-23] [-2.68508287e-08 2.40512731e-22 7.05379496e-26] [ 1.34254144e-08 -2.32534998e-08 2.37744289e-25] [ 1.34254144e-08 2.32534998e-08 -3.08282239e-25]] stress = [ 3.05751587e-09 3.05751587e-09 9.23487474e-10 3.25700761e-25 -1.21331204e-25 -8.22429373e-25] energy per atom = -19.24955842450936 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hR9_155_de_e, while relaxed is A2B_hR9_155_de_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.