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 16:10:17 -517.463674 3.210033 BFGS: 1 16:10:17 -519.137181 1.656296 BFGS: 2 16:10:17 -519.559260 0.553007 BFGS: 3 16:10:18 -519.604175 0.224632 BFGS: 4 16:10:18 -519.621904 0.191866 BFGS: 5 16:10:18 -519.636488 0.179405 BFGS: 6 16:10:18 -519.645353 0.213009 BFGS: 7 16:10:18 -519.647718 0.232698 BFGS: 8 16:10:18 -519.649524 0.240502 BFGS: 9 16:10:18 -519.653210 0.238599 BFGS: 10 16:10:18 -519.660038 0.210432 BFGS: 11 16:10:18 -519.666731 0.234632 BFGS: 12 16:10:18 -519.673254 0.215998 BFGS: 13 16:10:18 -519.679348 0.161227 BFGS: 14 16:10:18 -519.683159 0.112075 BFGS: 15 16:10:19 -519.684452 0.104430 BFGS: 16 16:10:19 -519.684945 0.098896 BFGS: 17 16:10:19 -519.686939 0.109096 BFGS: 18 16:10:19 -519.690179 0.184016 BFGS: 19 16:10:19 -519.695921 0.245073 BFGS: 20 16:10:19 -519.704729 0.261146 BFGS: 21 16:10:19 -519.713576 0.247656 BFGS: 22 16:10:19 -519.721450 0.211896 BFGS: 23 16:10:19 -519.726098 0.157530 BFGS: 24 16:10:20 -519.728999 0.084612 BFGS: 25 16:10:20 -519.738102 0.012171 BFGS: 26 16:10:20 -519.738124 0.002800 BFGS: 27 16:10:20 -519.738087 0.000277 BFGS: 28 16:10:20 -519.738083 0.000061 BFGS: 29 16:10:21 -519.738077 0.000007 BFGS: 30 16:10:21 -519.738084 0.000003 BFGS: 31 16:10:21 -519.738077 0.000000 BFGS: 32 16:10:21 -519.738077 0.000000 BFGS: 33 16:10:22 -519.738073 0.000000 BFGS: 34 16:10:22 -519.738078 0.000000 BFGS: 35 16:10:22 -519.738080 0.000000 BFGS: 36 16:10:23 -519.738073 0.000000 BFGS: 37 16:10:23 -519.738078 0.000000 BFGS: 38 16:10:24 -519.738077 0.000000 BFGS: 39 16:10:24 -519.738077 0.000000 BFGS: 40 16:10:24 -519.738077 0.000000 BFGS: 41 16:10:25 -519.738073 0.000000 BFGS: 42 16:10:25 -519.738078 0.000000 BFGS: 43 16:10:25 -519.738076 0.000000 BFGS: 44 16:10:25 -519.738077 0.000000 BFGS: 45 16:10:25 -519.738073 0.000000 BFGS: 46 16:10:25 -519.738078 0.000000 BFGS: 47 16:10:25 -519.738076 0.000000 BFGS: 48 16:10:26 -519.738077 0.000000 BFGS: 49 16:10:26 -519.738073 0.000000 BFGS: 50 16:10:26 -519.738078 0.000000 BFGS: 51 16:10:26 -519.738076 0.000000 BFGS: 52 16:10:26 -519.738077 0.000000 BFGS: 53 16:10:27 -519.738073 0.000000 BFGS: 54 16:10:27 -519.738078 0.000000 BFGS: 55 16:10:27 -519.738076 0.000000 BFGS: 56 16:10:27 -519.738077 0.000000 BFGS: 57 16:10:27 -519.738073 0.000000 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0.000000 BFGS: 9939 16:23:06 -519.738076 0.000000 BFGS: 9940 16:23:06 -519.738077 0.000000 BFGS: 9941 16:23:06 -519.738073 0.000000 BFGS: 9942 16:23:07 -519.738078 0.000000 BFGS: 9943 16:23:07 -519.738076 0.000000 BFGS: 9944 16:23:07 -519.738077 0.000000 BFGS: 9945 16:23:07 -519.738073 0.000000 BFGS: 9946 16:23:07 -519.738078 0.000000 BFGS: 9947 16:23:07 -519.738076 0.000000 BFGS: 9948 16:23:07 -519.738077 0.000000 BFGS: 9949 16:23:07 -519.738073 0.000000 BFGS: 9950 16:23:07 -519.738078 0.000000 BFGS: 9951 16:23:07 -519.738076 0.000000 BFGS: 9952 16:23:07 -519.738077 0.000000 BFGS: 9953 16:23:07 -519.738073 0.000000 BFGS: 9954 16:23:07 -519.738078 0.000000 BFGS: 9955 16:23:07 -519.738076 0.000000 BFGS: 9956 16:23:07 -519.738077 0.000000 BFGS: 9957 16:23:07 -519.738073 0.000000 BFGS: 9958 16:23:07 -519.738078 0.000000 BFGS: 9959 16:23:07 -519.738076 0.000000 BFGS: 9960 16:23:07 -519.738077 0.000000 BFGS: 9961 16:23:07 -519.738073 0.000000 BFGS: 9962 16:23:07 -519.738078 0.000000 BFGS: 9963 16:23:07 -519.738076 0.000000 BFGS: 9964 16:23:07 -519.738077 0.000000 BFGS: 9965 16:23:07 -519.738073 0.000000 BFGS: 9966 16:23:07 -519.738078 0.000000 BFGS: 9967 16:23:07 -519.738076 0.000000 BFGS: 9968 16:23:07 -519.738077 0.000000 BFGS: 9969 16:23:07 -519.738073 0.000000 BFGS: 9970 16:23:07 -519.738078 0.000000 BFGS: 9971 16:23:07 -519.738076 0.000000 BFGS: 9972 16:23:07 -519.738077 0.000000 BFGS: 9973 16:23:08 -519.738073 0.000000 BFGS: 9974 16:23:08 -519.738078 0.000000 BFGS: 9975 16:23:08 -519.738076 0.000000 BFGS: 9976 16:23:08 -519.738077 0.000000 BFGS: 9977 16:23:08 -519.738073 0.000000 BFGS: 9978 16:23:08 -519.738078 0.000000 BFGS: 9979 16:23:08 -519.738076 0.000000 BFGS: 9980 16:23:08 -519.738077 0.000000 BFGS: 9981 16:23:08 -519.738073 0.000000 BFGS: 9982 16:23:08 -519.738078 0.000000 BFGS: 9983 16:23:08 -519.738076 0.000000 BFGS: 9984 16:23:08 -519.738077 0.000000 BFGS: 9985 16:23:08 -519.738073 0.000000 BFGS: 9986 16:23:08 -519.738078 0.000000 BFGS: 9987 16:23:08 -519.738076 0.000000 BFGS: 9988 16:23:08 -519.738077 0.000000 BFGS: 9989 16:23:08 -519.738073 0.000000 BFGS: 9990 16:23:08 -519.738078 0.000000 BFGS: 9991 16:23:08 -519.738076 0.000000 BFGS: 9992 16:23:08 -519.738077 0.000000 BFGS: 9993 16:23:08 -519.738073 0.000000 BFGS: 9994 16:23:08 -519.738078 0.000000 BFGS: 9995 16:23:08 -519.738076 0.000000 BFGS: 9996 16:23:08 -519.738077 0.000000 BFGS: 9997 16:23:08 -519.738073 0.000000 BFGS: 9998 16:23:08 -519.738078 0.000000 BFGS: 9999 16:23:08 -519.738076 0.000000 BFGS: 10000 16:23:08 -519.738077 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0887661382630448e-07 eV/Angstrom Maximum stress component: 3.057515901461798e-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 8.88553627e-30 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 1.85350535e-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 3.62310716e-33] [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([[7.8680034552650016, -7.508631373930571e-18, -2.066948610261192e-17], [-3.9340017276325008, 6.813890869323231, -6.966536886432706e-17], [-2.034320415307412e-17, -1.8348672915468823e-15, 8.079842483310669]]) forces = [[ 5.93237609e-08 1.20184846e-22 -1.55845337e-25] [-2.96618804e-08 5.13758840e-08 2.32382485e-23] [-2.96618804e-08 -5.13758840e-08 1.25628718e-23] [ 5.93237609e-08 5.00439941e-23 -1.55845337e-25] [-2.96618804e-08 5.13758840e-08 1.13564902e-23] [-2.96618804e-08 -5.13758840e-08 -2.30824031e-23] [ 5.93237609e-08 1.20184846e-22 -3.12628492e-24] [-2.96618804e-08 5.13758840e-08 1.72973693e-23] [-2.96618804e-08 -5.13758840e-08 1.25628718e-23] [ 1.08876614e-07 -2.01441469e-23 -2.86022200e-25] [-5.44383069e-08 9.42899135e-08 -2.47275388e-23] [-5.44383069e-08 -9.42899135e-08 -4.62769889e-23] [ 1.08876614e-07 -1.03903660e-25 -2.86022200e-25] [-5.44383069e-08 9.42899135e-08 -9.64022132e-25] [-5.44383069e-08 -9.42899135e-08 7.19092349e-24] [ 1.08876614e-07 2.99564613e-23 -2.86022200e-25] [-5.44383069e-08 9.42899135e-08 -2.47275388e-23] [-5.44383069e-08 -9.42899135e-08 -2.84543515e-23] [-2.68507876e-08 2.56243744e-26 7.05378416e-26] [ 1.34253938e-08 -2.32534642e-08 9.52918105e-23] [ 1.34253938e-08 2.32534642e-08 2.34552349e-23] [-2.68507876e-08 2.56243744e-26 -9.49835287e-23] [ 1.34253938e-08 -2.32534642e-08 2.40012606e-23] [ 1.34253938e-08 2.32534642e-08 -3.08281767e-25] [-2.68507876e-08 2.56243744e-26 7.05378416e-26] [ 1.34253938e-08 -2.32534642e-08 4.77647772e-23] [ 1.34253938e-08 2.32534642e-08 4.72187515e-23]] stress = [ 3.05751590e-09 3.05751590e-09 9.23487987e-10 3.25700564e-25 -1.21331275e-25 8.76669461e-26] energy per atom = -19.249558424509377 =============================================== 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.