element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 13:17:00 -342.162663 0.281804 BFGS: 1 13:17:00 -342.174197 0.195496 BFGS: 2 13:17:00 -342.176975 0.188924 BFGS: 3 13:17:00 -342.181158 0.181843 BFGS: 4 13:17:01 -342.185316 0.173570 BFGS: 5 13:17:01 -342.194767 0.160112 BFGS: 6 13:17:01 -342.205368 0.158099 BFGS: 7 13:17:01 -342.215079 0.147358 BFGS: 8 13:17:02 -342.221472 0.105924 BFGS: 9 13:17:03 -342.224340 0.076720 BFGS: 10 13:17:04 -342.226863 0.075814 BFGS: 11 13:17:05 -342.228424 0.054959 BFGS: 12 13:17:06 -342.229203 0.028087 BFGS: 13 13:17:06 -342.229438 0.016509 BFGS: 14 13:17:07 -342.229537 0.013927 BFGS: 15 13:17:08 -342.229604 0.012483 BFGS: 16 13:17:09 -342.229656 0.012041 BFGS: 17 13:17:10 -342.229707 0.014482 BFGS: 18 13:17:11 -342.229775 0.015875 BFGS: 19 13:17:12 -342.229857 0.012895 BFGS: 20 13:17:13 -342.229918 0.009425 BFGS: 21 13:17:13 -342.229940 0.007996 BFGS: 22 13:17:14 -342.229946 0.007852 BFGS: 23 13:17:15 -342.229951 0.007721 BFGS: 24 13:17:16 -342.229964 0.007303 BFGS: 25 13:17:17 -342.229990 0.010589 BFGS: 26 13:17:17 -342.230036 0.013812 BFGS: 27 13:17:18 -342.230084 0.011277 BFGS: 28 13:17:19 -342.230106 0.004486 BFGS: 29 13:17:20 -342.230110 0.000661 BFGS: 30 13:17:21 -342.230110 0.000149 BFGS: 31 13:17:22 -342.230110 0.000123 BFGS: 32 13:17:23 -342.230110 0.000087 BFGS: 33 13:17:24 -342.230110 0.000044 BFGS: 34 13:17:25 -342.230110 0.000030 BFGS: 35 13:17:26 -342.230110 0.000015 BFGS: 36 13:17:28 -342.230110 0.000008 BFGS: 37 13:17:28 -342.230110 0.000005 BFGS: 38 13:17:30 -342.230110 0.000002 BFGS: 39 13:17:31 -342.230110 0.000001 BFGS: 40 13:17:32 -342.230110 0.000001 BFGS: 41 13:17:33 -342.230110 0.000001 BFGS: 42 13:17:35 -342.230110 0.000000 BFGS: 43 13:17:36 -342.230110 0.000000 BFGS: 44 13:17:36 -342.230110 0.000000 BFGS: 45 13:17:37 -342.230110 0.000000 BFGS: 46 13:17:39 -342.230110 0.000000 BFGS: 47 13:17:39 -342.230110 0.000000 BFGS: 48 13:17:40 -342.230110 0.000000 BFGS: 49 13:17:41 -342.230110 0.000000 BFGS: 50 13:17:42 -342.230110 0.000000 BFGS: 51 13:17:42 -342.230110 0.000000 BFGS: 52 13:17:43 -342.230110 0.000000 BFGS: 53 13:17:43 -342.230110 0.000000 BFGS: 54 13:17:44 -342.230110 0.000000 BFGS: 55 13:17:44 -342.230110 0.000000 BFGS: 56 13:17:45 -342.230110 0.000000 BFGS: 57 13:17:45 -342.230110 0.000000 BFGS: 58 13:17:46 -342.230110 0.000000 BFGS: 59 13:17:47 -342.230110 0.000000 BFGS: 60 13:17:47 -342.230110 0.000000 BFGS: 61 13:17:48 -342.230110 0.000000 BFGS: 62 13:17:49 -342.230110 0.000000 BFGS: 63 13:17:50 -342.230110 0.000000 BFGS: 64 13:17:52 -342.230110 0.000000 BFGS: 65 13:17:53 -342.230110 0.000000 BFGS: 66 13:17:54 -342.230110 0.000000 BFGS: 67 13:17:54 -342.230110 0.000000 BFGS: 68 13:17:55 -342.230110 0.000000 BFGS: 69 13:17:56 -342.230110 0.000000 BFGS: 70 13:17:57 -342.230110 0.000000 BFGS: 71 13:17:57 -342.230110 0.000000 BFGS: 72 13:17:59 -342.230110 0.000000 BFGS: 73 13:17:59 -342.230110 0.000000 BFGS: 74 13:17:59 -342.230110 0.000000 BFGS: 75 13:18:00 -342.230110 0.000000 BFGS: 76 13:18:00 -342.230110 0.000000 BFGS: 77 13:18:00 -342.230110 0.000000 BFGS: 78 13:18:01 -342.230110 0.000000 BFGS: 79 13:18:01 -342.230110 0.000000 BFGS: 80 13:18:01 -342.230110 0.000000 BFGS: 81 13:18:01 -342.230110 0.000000 BFGS: 82 13:18:01 -342.230110 0.000000 BFGS: 83 13:18:01 -342.230110 0.000000 BFGS: 84 13:18:02 -342.230110 0.000000 BFGS: 85 13:18:02 -342.230110 0.000000 BFGS: 86 13:18:02 -342.230110 0.000000 BFGS: 87 13:18:02 -342.230110 0.000000 BFGS: 88 13:18:02 -342.230110 0.000000 BFGS: 89 13:18:02 -342.230110 0.000000 BFGS: 90 13:18:02 -342.230110 0.000000 BFGS: 91 13:18:02 -342.230110 0.000000 BFGS: 92 13:18:02 -342.230110 0.000000 BFGS: 93 13:18:02 -342.230110 0.000000 BFGS: 94 13:18:02 -342.230110 0.000000 BFGS: 95 13:18:03 -342.230110 0.000000 BFGS: 96 13:18:03 -342.230110 0.000000 BFGS: 97 13:18:04 -342.230110 0.000000 BFGS: 98 13:18:05 -342.230110 0.000000 BFGS: 99 13:18:05 -342.230110 0.000000 BFGS: 100 13:18:05 -342.230110 0.000000 BFGS: 101 13:18:06 -342.230110 0.000000 BFGS: 102 13:18:06 -342.230110 0.000000 BFGS: 103 13:18:07 -342.230110 0.000000 BFGS: 104 13:18:07 -342.230110 0.000000 BFGS: 105 13:18:08 -342.230110 0.000000 BFGS: 106 13:18:08 -342.230110 0.000000 BFGS: 107 13:18:08 -342.230110 0.000000 BFGS: 108 13:18:09 -342.230110 0.000000 BFGS: 109 13:18:09 -342.230110 0.000000 BFGS: 110 13:18:09 -342.230110 0.000000 BFGS: 111 13:18:09 -342.230110 0.000000 BFGS: 112 13:18:09 -342.230110 0.000000 BFGS: 113 13:18:10 -342.230110 0.000000 BFGS: 114 13:18:10 -342.230110 0.000000 BFGS: 115 13:18:10 -342.230110 0.000000 BFGS: 116 13:18:10 -342.230110 0.000000 BFGS: 117 13:18:10 -342.230110 0.000000 BFGS: 118 13:18:10 -342.230110 0.000000 BFGS: 119 13:18:10 -342.230110 0.000000 BFGS: 120 13:18:10 -342.230110 0.000000 BFGS: 121 13:18:10 -342.230110 0.000000 BFGS: 122 13:18:10 -342.230110 0.000000 BFGS: 123 13:18:10 -342.230110 0.000000 BFGS: 124 13:18:10 -342.230110 0.000000 BFGS: 125 13:18:10 -342.230110 0.000000 BFGS: 126 13:18:11 -342.230110 0.000000 BFGS: 127 13:18:11 -342.230110 0.000000 BFGS: 128 13:18:11 -342.230110 0.000000 BFGS: 129 13:18:11 -342.230110 0.000000 BFGS: 130 13:18:12 -342.230110 0.000000 BFGS: 131 13:18:12 -342.230110 0.000000 BFGS: 132 13:18:12 -342.230110 0.000000 BFGS: 133 13:18:12 -342.230110 0.000000 BFGS: 134 13:18:12 -342.230110 0.000000 BFGS: 135 13:18:13 -342.230110 0.000000 BFGS: 136 13:18:13 -342.230110 0.000000 BFGS: 137 13:18:13 -342.230110 0.000000 BFGS: 138 13:18:14 -342.230110 0.000000 BFGS: 139 13:18:14 -342.230110 0.000000 BFGS: 140 13:18:14 -342.230110 0.000000 BFGS: 141 13:18:14 -342.230110 0.000000 BFGS: 142 13:18:14 -342.230110 0.000000 BFGS: 143 13:18:15 -342.230110 0.000000 BFGS: 144 13:18:15 -342.230110 0.000000 BFGS: 145 13:18:16 -342.230110 0.000000 BFGS: 146 13:18:16 -342.230110 0.000000 BFGS: 147 13:18:16 -342.230110 0.000000 BFGS: 148 13:18:17 -342.230110 0.000000 BFGS: 149 13:18:17 -342.230110 0.000000 BFGS: 150 13:18:17 -342.230110 0.000000 BFGS: 151 13:18:17 -342.230110 0.000000 BFGS: 152 13:18:18 -342.230110 0.000000 BFGS: 153 13:18:18 -342.230110 0.000000 BFGS: 154 13:18:18 -342.230110 0.000000 Minimization converged after 154 steps. Maximum force component: 9.838211837319276e-09 eV/Angstrom Maximum stress component: 3.038339489857958e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', '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 = [[0.00000000e+00 0.00000000e+00 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [0.00000000e+00 0.00000000e+00 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 7.38244128e-32 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148152e-02] [0.00000000e+00 0.00000000e+00 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 3.32209857e-31 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 1.29192722e-31 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037038e-01] [1.00000000e+00 2.21473238e-31 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 0.00000000e+00 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 4.06034270e-31 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 3.69122064e-31 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 7.38244128e-32 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 3.50665961e-31 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 9.22805159e-32 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 3.69122064e-32 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [6.64064658e-32 3.69122064e-32 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [0.00000000e+00 0.00000000e+00 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 6.64419715e-31 4.78302065e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.084677811820212, -2.2981173061852646e-19, -6.359062880641231e-18], [-1.542338905910106, 2.671409347526499, -2.2958620447610145e-17], [-1.4057686768451674e-16, -6.669027796918263e-16, 68.00297994010353]]) forces = [[-9.60779346e-27 -4.55858577e-26 4.64821945e-09] [-9.60779346e-27 -4.55858577e-26 4.64821945e-09] [-9.60779346e-27 -4.55858577e-26 4.64821945e-09] [ 1.59570092e-26 7.57068137e-26 -7.71960382e-09] [ 1.59570092e-26 7.57068137e-26 -7.71960382e-09] [ 1.59570092e-26 7.57068137e-26 -7.71960382e-09] [-1.76958986e-27 -8.41009049e-27 8.57366122e-10] [-1.76965745e-27 -8.41003196e-27 8.57366122e-10] [-1.76965745e-27 -8.41003196e-27 8.57366122e-10] [-1.53588847e-26 -7.28632177e-26 7.42974251e-09] [-1.53588847e-26 -7.28632177e-26 7.42974251e-09] [-1.53588847e-26 -7.28632177e-26 7.42974251e-09] [-1.67877406e-27 -7.95735148e-27 8.11505490e-10] [-1.67863887e-27 -7.95746856e-27 8.11505490e-10] [-1.67863887e-27 -7.95746856e-27 8.11505490e-10] [ 1.87046463e-26 8.87417236e-26 -9.04875215e-09] [ 1.87046463e-26 8.87417236e-26 -9.04875215e-09] [ 1.87046463e-26 8.87417236e-26 -9.04875215e-09] [-1.76990306e-26 -8.39710391e-26 8.56229329e-09] [-1.76995714e-26 -8.39710391e-26 8.56229329e-09] [-1.76990813e-26 -8.39709806e-26 8.56229329e-09] [ 1.18265090e-26 5.60994061e-26 -5.72045970e-09] [ 1.18265090e-26 5.60994061e-26 -5.72045970e-09] [ 1.18265090e-26 5.60994061e-26 -5.72045970e-09] [ 2.03452844e-27 9.65189148e-27 -9.84187505e-10] [ 2.03452844e-27 9.65189148e-27 -9.84187505e-10] [ 2.03452844e-27 9.65189148e-27 -9.84187505e-10] [ 4.61645890e-27 2.19006820e-26 -2.23317653e-09] [ 4.61645890e-27 2.19006820e-26 -2.23317653e-09] [ 4.61656029e-27 2.19005649e-26 -2.23317653e-09] [-9.29052662e-27 -4.40746627e-26 4.49422089e-09] [-9.29052662e-27 -4.40746627e-26 4.49422089e-09] [-9.29058577e-27 -4.40746042e-26 4.49422089e-09] [ 1.59546995e-26 7.56903870e-26 -7.71801238e-09] [ 1.59548009e-26 7.56902699e-26 -7.71801238e-09] [ 1.59548009e-26 7.56902699e-26 -7.71801238e-09] [-7.55918527e-27 -3.58671713e-26 3.65722098e-09] [-7.55972602e-27 -3.58671713e-26 3.65722098e-09] [-7.55918527e-27 -3.58671713e-26 3.65722098e-09] [-2.03377117e-26 -9.64829898e-26 9.83821184e-09] [-2.03377117e-26 -9.64829898e-26 9.83821184e-09] [-2.03377117e-26 -9.64829898e-26 9.83821184e-09] [-9.82364161e-28 -4.65080908e-27 4.74426364e-10] [-9.82364161e-28 -4.65080908e-27 4.74426364e-10] [-9.82093786e-28 -4.65151154e-27 4.74426364e-10] [ 1.84264028e-26 8.74095895e-26 -8.91310763e-09] [ 1.84264028e-26 8.74095895e-26 -8.91310763e-09] [ 1.84264028e-26 8.74095895e-26 -8.91310763e-09] [-1.18571129e-26 -5.62445924e-26 5.73526411e-09] [-1.18571129e-26 -5.62445924e-26 5.73526411e-09] [-1.18571129e-26 -5.62445924e-26 5.73526411e-09] [ 8.62379481e-27 4.09055907e-26 -4.17117133e-09] [ 8.62379481e-27 4.09055907e-26 -4.17117133e-09] [ 8.62379481e-27 4.09055907e-26 -4.17117133e-09]] stress = [-3.03833949e-11 -3.03833949e-11 2.25074494e-11 8.57007604e-27 -1.49948786e-26 1.55456051e-27] energy per atom = -6.337594632028318 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0