element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 18:13:15 -987.569602 0.625493 BFGS: 1 18:13:16 -987.812654 0.501915 BFGS: 2 18:13:17 -988.263284 0.186926 BFGS: 3 18:13:17 -988.266205 0.199576 BFGS: 4 18:13:17 -988.270411 0.210208 BFGS: 5 18:13:17 -988.281866 0.220867 BFGS: 6 18:13:17 -988.300115 0.217943 BFGS: 7 18:13:17 -988.302177 0.204140 BFGS: 8 18:13:17 -988.320881 0.183003 BFGS: 9 18:13:17 -988.339590 0.156994 BFGS: 10 18:13:18 -988.356522 0.127301 BFGS: 11 18:13:18 -988.370894 0.094694 BFGS: 12 18:13:18 -988.381371 0.059642 BFGS: 13 18:13:18 -988.386857 0.022231 BFGS: 14 18:13:18 -988.388962 0.002620 BFGS: 15 18:13:19 -988.388949 0.001200 BFGS: 16 18:13:19 -988.388914 0.000024 BFGS: 17 18:13:19 -988.388950 0.000001 BFGS: 18 18:13:20 -988.388930 0.000000 BFGS: 19 18:13:20 -988.388916 0.000000 BFGS: 20 18:13:21 -988.388391 0.000046 BFGS: 21 18:13:23 -988.388907 0.000024 BFGS: 22 18:13:24 -988.388948 0.000021 BFGS: 23 18:13:25 -988.388951 0.000016 BFGS: 24 18:13:27 -988.388382 0.000046 BFGS: 25 18:13:29 -988.388956 0.000068 BFGS: 26 18:13:31 -988.388903 0.000038 BFGS: 27 18:13:33 -988.388932 0.000013 BFGS: 28 18:13:34 -988.388437 0.000034 BFGS: 29 18:13:35 -988.388397 0.000034 BFGS: 30 18:13:36 -988.388967 0.000117 BFGS: 31 18:13:38 -988.388946 0.000035 BFGS: 32 18:13:40 -988.388940 0.000006 BFGS: 33 18:13:41 -988.388420 0.000047 BFGS: 34 18:13:42 -988.388905 0.000011 BFGS: 35 18:13:42 -988.388963 0.000002 BFGS: 36 18:13:43 -988.388915 0.000002 BFGS: 37 18:13:43 -988.388917 0.000003 BFGS: 38 18:13:45 -988.388933 0.000003 BFGS: 39 18:13:47 -988.388964 0.000002 BFGS: 40 18:13:49 -988.388397 0.000045 BFGS: 41 18:13:52 -988.388908 0.000001 BFGS: 42 18:13:54 -988.388945 0.000001 BFGS: 43 18:13:55 -988.388928 0.000000 BFGS: 44 18:13:56 -988.388929 0.000000 BFGS: 45 18:13:57 -988.388928 0.000000 BFGS: 46 18:13:58 -988.388398 0.000046 BFGS: 47 18:13:59 -988.388938 0.000001 BFGS: 48 18:14:00 -988.388414 0.000045 BFGS: 49 18:14:01 -988.388949 0.000001 BFGS: 50 18:14:03 -988.388945 0.000001 BFGS: 51 18:14:04 -988.388945 0.000001 BFGS: 52 18:14:05 -988.388945 0.000001 BFGS: 53 18:14:06 -988.388415 0.000044 BFGS: 54 18:14:07 -988.388958 0.000002 BFGS: 55 18:14:09 -988.388957 0.000002 BFGS: 56 18:14:10 -988.388957 0.000002 BFGS: 57 18:14:11 -988.388957 0.000002 BFGS: 58 18:14:12 -988.388956 0.000002 BFGS: 59 18:14:13 -988.388956 0.000002 BFGS: 60 18:14:14 -988.388956 0.000002 BFGS: 61 18:14:15 -988.388965 0.000002 BFGS: 62 18:14:17 -988.388435 0.000044 BFGS: 63 18:14:18 -988.388965 0.000002 BFGS: 64 18:14:19 -988.388899 0.000002 BFGS: 65 18:14:21 -988.388897 0.000002 BFGS: 66 18:14:22 -988.388961 0.000002 BFGS: 67 18:14:24 -988.388962 0.000002 BFGS: 68 18:14:25 -988.388959 0.000002 BFGS: 69 18:14:26 -988.388958 0.000002 BFGS: 70 18:14:27 -988.388957 0.000002 BFGS: 71 18:14:28 -988.388955 0.000002 BFGS: 72 18:14:30 -988.388955 0.000002 BFGS: 73 18:14:31 -988.388954 0.000002 BFGS: 74 18:14:32 -988.388422 0.000044 BFGS: 75 18:14:33 -988.388917 0.000002 BFGS: 76 18:14:34 -988.388921 0.000003 BFGS: 77 18:14:35 -988.388391 0.000043 BFGS: 78 18:14:36 -988.388940 0.000003 BFGS: 79 18:14:37 -988.388917 0.000003 BFGS: 80 18:14:38 -988.388926 0.000003 BFGS: 81 18:14:39 -988.388911 0.000003 BFGS: 82 18:14:40 -988.388927 0.000003 BFGS: 83 18:14:41 -988.388921 0.000003 BFGS: 84 18:14:42 -988.388920 0.000003 BFGS: 85 18:14:43 -988.388920 0.000003 BFGS: 86 18:14:44 -988.388916 0.000003 BFGS: 87 18:14:45 -988.388382 0.000043 BFGS: 88 18:14:46 -988.388930 0.000003 BFGS: 89 18:14:47 -988.388955 0.000004 BFGS: 90 18:14:48 -988.388953 0.000003 BFGS: 91 18:14:49 -988.388930 0.000003 BFGS: 92 18:14:50 -988.388930 0.000003 BFGS: 93 18:14:51 -988.388930 0.000003 BFGS: 94 18:14:52 -988.388928 0.000003 BFGS: 95 18:14:53 -988.388926 0.000003 BFGS: 96 18:14:54 -988.388389 0.000043 BFGS: 97 18:14:55 -988.388942 0.000003 BFGS: 98 18:14:57 -988.388939 0.000003 BFGS: 99 18:14:58 -988.388940 0.000003 BFGS: 100 18:14:59 -988.388939 0.000003 BFGS: 101 18:15:01 -988.388939 0.000003 BFGS: 102 18:15:02 -988.388939 0.000003 BFGS: 103 18:15:03 -988.388938 0.000003 BFGS: 104 18:15:05 -988.388945 0.000003 BFGS: 105 18:15:06 -988.388944 0.000003 BFGS: 106 18:15:08 -988.388929 0.000003 BFGS: 107 18:15:10 -988.388931 0.000003 BFGS: 108 18:15:11 -988.388401 0.000043 BFGS: 109 18:15:13 -988.388942 0.000003 BFGS: 110 18:15:14 -988.388940 0.000003 BFGS: 111 18:15:15 -988.388940 0.000003 BFGS: 112 18:15:16 -988.388940 0.000003 BFGS: 113 18:15:17 -988.388410 0.000043 BFGS: 114 18:15:18 -988.388415 0.000042 BFGS: 115 18:15:20 -988.388933 0.000064 BFGS: 116 18:15:22 -988.388954 0.000028 BFGS: 117 18:15:24 -988.388952 0.000001 BFGS: 118 18:15:26 -988.388932 0.000000 BFGS: 119 18:15:28 -988.388922 0.000000 BFGS: 120 18:15:30 -988.388921 0.000000 Minimization converged after 120 steps. Maximum force component: 4.7137392174255295e-09 eV/Angstrom Maximum stress component: 3.7573739413457217e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 7.13096661e-01 5.36903339e-01] [3.75000000e-01 2.86903339e-01 3.69033386e-02] [8.75000000e-01 2.13096661e-01 9.63096661e-01] [6.25000000e-01 7.86903339e-01 4.63096661e-01] [5.36903339e-01 1.25000000e-01 7.13096661e-01] [3.69033386e-02 3.75000000e-01 2.86903339e-01] [9.63096661e-01 8.75000000e-01 2.13096661e-01] [4.63096661e-01 6.25000000e-01 7.86903339e-01] [7.13096661e-01 5.36903339e-01 1.25000000e-01] [2.86903339e-01 3.69033386e-02 3.75000000e-01] [2.13096661e-01 9.63096661e-01 8.75000000e-01] [7.86903339e-01 4.63096661e-01 6.25000000e-01] [4.63096661e-01 3.75000000e-01 7.13096661e-01] [3.69033386e-02 6.25000000e-01 2.13096661e-01] [9.63096661e-01 1.25000000e-01 2.86903339e-01] [5.36903339e-01 8.75000000e-01 7.86903339e-01] [8.75000000e-01 7.86903339e-01 5.36903339e-01] [1.25000000e-01 2.86903339e-01 9.63096661e-01] [6.25000000e-01 2.13096661e-01 3.69033386e-02] [3.75000000e-01 7.13096661e-01 4.63096661e-01] [2.86903339e-01 9.63096661e-01 1.25000000e-01] [7.86903339e-01 5.36903339e-01 8.75000000e-01] [7.13096661e-01 4.63096661e-01 3.75000000e-01] [2.13096661e-01 3.69033386e-02 6.25000000e-01] [8.75000000e-01 2.86903339e-01 4.63096661e-01] [6.25000000e-01 7.13096661e-01 9.63096661e-01] [1.25000000e-01 7.86903339e-01 3.69033386e-02] [3.75000000e-01 2.13096661e-01 5.36903339e-01] [4.63096661e-01 8.75000000e-01 2.86903339e-01] [9.63096661e-01 6.25000000e-01 7.13096661e-01] [3.69033386e-02 1.25000000e-01 7.86903339e-01] [5.36903339e-01 3.75000000e-01 2.13096661e-01] [2.86903339e-01 4.63096661e-01 8.75000000e-01] [7.13096661e-01 9.63096661e-01 6.25000000e-01] [7.86903339e-01 3.69033386e-02 1.25000000e-01] [2.13096661e-01 5.36903339e-01 3.75000000e-01] [3.75000000e-01 7.86903339e-01 9.63096661e-01] [1.25000000e-01 2.13096661e-01 4.63096661e-01] [6.25000000e-01 2.86903339e-01 5.36903339e-01] [8.75000000e-01 7.13096661e-01 3.69033386e-02] [9.63096661e-01 3.75000000e-01 7.86903339e-01] [4.63096661e-01 1.25000000e-01 2.13096661e-01] [5.36903339e-01 6.25000000e-01 2.86903339e-01] [3.69033386e-02 8.75000000e-01 7.13096661e-01] [7.86903339e-01 9.63096661e-01 3.75000000e-01] [2.13096661e-01 4.63096661e-01 1.25000000e-01] [2.86903339e-01 5.36903339e-01 6.25000000e-01] [7.13096661e-01 3.69033386e-02 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.288019126270457, -2.127269686385278e-32, -3.0845833531341316e-32], [-1.9214727689160801e-32, 10.288019126270457, 1.0462425837397826e-19], [3.0855836328712996e-32, 1.0462425837395564e-19, 10.288019126270457]]) forces = [[ 5.44643198e-22 4.71373922e-09 -4.71373922e-09] [ 2.15587932e-22 -4.71373922e-09 -4.71373922e-09] [-3.74442198e-22 4.71373922e-09 4.71373922e-09] [-2.49628132e-22 -4.71373922e-09 4.71373922e-09] [-4.71373922e-09 8.51005476e-23 4.71373922e-09] [-4.71373922e-09 -1.13467381e-22 -4.71373922e-09] [ 4.71373922e-09 -2.26934186e-23 4.71373922e-09] [ 4.71373922e-09 -3.00688480e-22 -4.71373922e-09] [ 4.71373922e-09 -4.71373922e-09 1.13466853e-23] [-4.71373922e-09 -4.71373922e-09 1.02120552e-22] [ 4.71373922e-09 4.71373922e-09 1.87221147e-22] [-4.71373922e-09 4.71373922e-09 -2.83668284e-22] [ 4.71373922e-09 3.06361847e-22 4.71373922e-09] [-4.71373922e-09 6.80804476e-23 4.71373922e-09] [ 4.71373922e-09 -2.49628180e-22 -4.71373922e-09] [-4.71373922e-09 5.67336185e-23 -4.71373922e-09] [-2.49628132e-22 -4.71373922e-09 -4.71373922e-09] [-7.94271330e-23 -4.71373922e-09 4.71373922e-09] [ 4.65216065e-22 4.71373922e-09 -4.71373922e-09] [-5.67336664e-23 4.71373922e-09 4.71373922e-09] [-4.71373922e-09 4.71373922e-09 -2.38281351e-22] [-4.71373922e-09 -4.71373922e-09 2.83667853e-23] [ 4.71373922e-09 4.71373922e-09 9.07739142e-23] [ 4.71373922e-09 -4.71373922e-09 6.80803518e-23] [-2.15587932e-22 -4.71373922e-09 4.71373922e-09] [-2.49628132e-22 4.71373922e-09 4.71373922e-09] [ 1.24814066e-22 -4.71373922e-09 -4.71373922e-09] [-2.15587932e-22 4.71373922e-09 -4.71373922e-09] [ 4.71373922e-09 5.90030083e-22 -4.71373922e-09] [ 4.71373922e-09 1.13467812e-23 4.71373922e-09] [-4.71373922e-09 1.13466853e-23 -4.71373922e-09] [-4.71373922e-09 -1.92894418e-22 4.71373922e-09] [-4.71373922e-09 4.71373922e-09 4.53869811e-23] [ 4.71373922e-09 4.71373922e-09 1.41834214e-22] [-4.71373922e-09 -4.71373922e-09 1.36160751e-22] [ 4.71373922e-09 -4.71373922e-09 3.40401519e-23] [ 2.04241199e-22 -4.71373922e-09 4.71373922e-09] [-2.26934666e-23 4.71373922e-09 4.71373922e-09] [-4.53869331e-23 -4.71373922e-09 -4.71373922e-09] [-1.36160799e-22 4.71373922e-09 -4.71373922e-09] [ 4.71373922e-09 1.30487385e-22 -4.71373922e-09] [ 4.71373922e-09 -1.36160751e-22 4.71373922e-09] [-4.71373922e-09 6.80803518e-23 -4.71373922e-09] [-4.71373922e-09 7.37538143e-23 4.71373922e-09] [-4.71373922e-09 4.71373922e-09 -4.19829084e-22] [ 4.71373922e-09 4.71373922e-09 9.07739142e-23] [-4.71373922e-09 -4.71373922e-09 2.43954718e-22] [ 4.71373922e-09 -4.71373922e-09 -3.40402478e-23] [-4.08482398e-22 3.63095465e-22 -9.92839162e-23] [-1.58854266e-22 -1.81547733e-22 2.05659541e-23] [-4.53869331e-22 1.36160799e-22 -3.42529511e-22] [ 6.12723597e-22 -4.53869331e-22 1.89348612e-22] [-2.21261299e-22 -3.85788932e-22 1.27083413e-21] [-3.47493707e-23 2.95015065e-22 -1.81547733e-22] [-3.19126874e-23 3.63095465e-22 -3.63095465e-22] [-5.60244956e-22 -2.04241199e-22 -4.53869331e-22] [ 3.63095465e-22 -1.02829770e-22 -3.63095465e-22] [-9.07738663e-23 3.96426494e-22 2.26934666e-22] [ 4.53869331e-23 -2.19842957e-23 4.53869331e-22] [ 2.72321599e-22 1.17722358e-22 -6.80803997e-23] [ 6.51018822e-22 -2.95015065e-22 -9.07738663e-23] [ 3.47493707e-23 -2.26934666e-23 -2.30781755e-43] [-6.94278243e-22 2.72321599e-22 5.44643198e-22] [-9.58798962e-22 -4.31175865e-22 -3.63095465e-22] [ 2.72321599e-22 -3.63095465e-22 -2.63811549e-22] [-7.26190930e-22 6.80803997e-22 2.97142578e-22] [-2.26934666e-23 -9.07738663e-23 -3.38274486e-22] [ 3.40401999e-22 9.07738663e-23 -9.85747454e-23] [ 6.80803997e-22 2.94305895e-22 2.72321599e-22] [ 3.63095465e-22 -5.77974227e-22 -4.08482398e-22] [ 1.81547733e-22 -7.23354247e-23 -2.95015065e-22] [-9.07738663e-23 -3.05652628e-22 -3.10834176e-42]] stress = [-3.75737394e-10 -3.75737394e-10 -3.75737394e-10 -4.29727668e-29 -2.03519298e-29 -1.35315246e-48] energy per atom = -13.727623904562591 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0