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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 12:17:32 -342.162663 0.281804 BFGS: 1 12:17:33 -342.174197 0.195496 BFGS: 2 12:17:33 -342.176975 0.188924 BFGS: 3 12:17:33 -342.181158 0.181843 BFGS: 4 12:17:33 -342.185316 0.173570 BFGS: 5 12:17:33 -342.194767 0.160112 BFGS: 6 12:17:33 -342.205368 0.158099 BFGS: 7 12:17:33 -342.215079 0.147358 BFGS: 8 12:17:33 -342.221472 0.105924 BFGS: 9 12:17:33 -342.224340 0.076720 BFGS: 10 12:17:33 -342.226863 0.075814 BFGS: 11 12:17:33 -342.228424 0.054959 BFGS: 12 12:17:33 -342.229203 0.028087 BFGS: 13 12:17:33 -342.229438 0.016509 BFGS: 14 12:17:34 -342.229537 0.013927 BFGS: 15 12:17:34 -342.229604 0.012483 BFGS: 16 12:17:34 -342.229656 0.012041 BFGS: 17 12:17:34 -342.229707 0.014482 BFGS: 18 12:17:34 -342.229775 0.015875 BFGS: 19 12:17:34 -342.229857 0.012895 BFGS: 20 12:17:34 -342.229918 0.009425 BFGS: 21 12:17:34 -342.229940 0.007996 BFGS: 22 12:17:34 -342.229946 0.007852 BFGS: 23 12:17:35 -342.229951 0.007721 BFGS: 24 12:17:35 -342.229964 0.007303 BFGS: 25 12:17:35 -342.229990 0.010589 BFGS: 26 12:17:35 -342.230036 0.013812 BFGS: 27 12:17:35 -342.230084 0.011277 BFGS: 28 12:17:35 -342.230106 0.004486 BFGS: 29 12:17:35 -342.230110 0.000661 BFGS: 30 12:17:35 -342.230110 0.000149 BFGS: 31 12:17:35 -342.230110 0.000123 BFGS: 32 12:17:35 -342.230110 0.000087 BFGS: 33 12:17:36 -342.230110 0.000044 BFGS: 34 12:17:36 -342.230110 0.000030 BFGS: 35 12:17:36 -342.230110 0.000015 BFGS: 36 12:17:36 -342.230110 0.000008 BFGS: 37 12:17:36 -342.230110 0.000005 BFGS: 38 12:17:36 -342.230110 0.000002 BFGS: 39 12:17:36 -342.230110 0.000001 BFGS: 40 12:17:36 -342.230110 0.000001 BFGS: 41 12:17:36 -342.230110 0.000001 BFGS: 42 12:17:36 -342.230110 0.000000 BFGS: 43 12:17:36 -342.230110 0.000000 BFGS: 44 12:17:36 -342.230110 0.000000 BFGS: 45 12:17:36 -342.230110 0.000000 BFGS: 46 12:17:36 -342.230110 0.000000 BFGS: 47 12:17:37 -342.230110 0.000000 BFGS: 48 12:17:37 -342.230110 0.000000 BFGS: 49 12:17:37 -342.230110 0.000000 BFGS: 50 12:17:37 -342.230110 0.000000 BFGS: 51 12:17:37 -342.230110 0.000000 BFGS: 52 12:17:37 -342.230110 0.000000 BFGS: 53 12:17:37 -342.230110 0.000000 BFGS: 54 12:17:37 -342.230110 0.000000 BFGS: 55 12:17:37 -342.230110 0.000000 BFGS: 56 12:17:37 -342.230110 0.000000 BFGS: 57 12:17:37 -342.230110 0.000000 BFGS: 58 12:17:37 -342.230110 0.000000 BFGS: 59 12:17:38 -342.230110 0.000000 BFGS: 60 12:17:38 -342.230110 0.000000 BFGS: 61 12:17:38 -342.230110 0.000000 BFGS: 62 12:17:38 -342.230110 0.000000 BFGS: 63 12:17:38 -342.230110 0.000000 BFGS: 64 12:17:38 -342.230110 0.000000 BFGS: 65 12:17:38 -342.230110 0.000000 BFGS: 66 12:17:38 -342.230110 0.000000 BFGS: 67 12:17:38 -342.230110 0.000000 BFGS: 68 12:17:38 -342.230110 0.000000 BFGS: 69 12:17:38 -342.230110 0.000000 BFGS: 70 12:17:38 -342.230110 0.000000 BFGS: 71 12:17:39 -342.230110 0.000000 BFGS: 72 12:17:39 -342.230110 0.000000 BFGS: 73 12:17:39 -342.230110 0.000000 BFGS: 74 12:17:39 -342.230110 0.000000 BFGS: 75 12:17:39 -342.230110 0.000000 BFGS: 76 12:17:39 -342.230110 0.000000 BFGS: 77 12:17:39 -342.230110 0.000000 BFGS: 78 12:17:39 -342.230110 0.000000 BFGS: 79 12:17:39 -342.230110 0.000000 BFGS: 80 12:17:40 -342.230110 0.000000 BFGS: 81 12:17:40 -342.230110 0.000000 BFGS: 82 12:17:40 -342.230110 0.000000 BFGS: 83 12:17:40 -342.230110 0.000000 BFGS: 84 12:17:40 -342.230110 0.000000 BFGS: 85 12:17:40 -342.230110 0.000000 BFGS: 86 12:17:40 -342.230110 0.000000 BFGS: 87 12:17:41 -342.230110 0.000000 BFGS: 88 12:17:41 -342.230110 0.000000 BFGS: 89 12:17:41 -342.230110 0.000000 BFGS: 90 12:17:41 -342.230110 0.000000 BFGS: 91 12:17:41 -342.230110 0.000000 BFGS: 92 12:17:41 -342.230110 0.000000 BFGS: 93 12:17:41 -342.230110 0.000000 BFGS: 94 12:17:42 -342.230110 0.000000 BFGS: 95 12:17:42 -342.230110 0.000000 BFGS: 96 12:17:42 -342.230110 0.000000 BFGS: 97 12:17:42 -342.230110 0.000000 BFGS: 98 12:17:42 -342.230110 0.000000 BFGS: 99 12:17:42 -342.230110 0.000000 BFGS: 100 12:17:42 -342.230110 0.000000 BFGS: 101 12:17:43 -342.230110 0.000000 BFGS: 102 12:17:43 -342.230110 0.000000 BFGS: 103 12:17:43 -342.230110 0.000000 BFGS: 104 12:17:43 -342.230110 0.000000 BFGS: 105 12:17:43 -342.230110 0.000000 BFGS: 106 12:17:43 -342.230110 0.000000 BFGS: 107 12:17:44 -342.230110 0.000000 BFGS: 108 12:17:44 -342.230110 0.000000 BFGS: 109 12:17:44 -342.230110 0.000000 BFGS: 110 12:17:44 -342.230110 0.000000 BFGS: 111 12:17:44 -342.230110 0.000000 BFGS: 112 12:17:44 -342.230110 0.000000 BFGS: 113 12:17:45 -342.230110 0.000000 BFGS: 114 12:17:45 -342.230110 0.000000 BFGS: 115 12:17:45 -342.230110 0.000000 BFGS: 116 12:17:45 -342.230110 0.000000 BFGS: 117 12:17:45 -342.230110 0.000000 BFGS: 118 12:17:46 -342.230110 0.000000 BFGS: 119 12:17:46 -342.230110 0.000000 BFGS: 120 12:17:46 -342.230110 0.000000 BFGS: 121 12:17:46 -342.230110 0.000000 BFGS: 122 12:17:46 -342.230110 0.000000 BFGS: 123 12:17:46 -342.230110 0.000000 BFGS: 124 12:17:46 -342.230110 0.000000 BFGS: 125 12:17:47 -342.230110 0.000000 BFGS: 126 12:17:47 -342.230110 0.000000 BFGS: 127 12:17:47 -342.230110 0.000000 BFGS: 128 12:17:47 -342.230110 0.000000 BFGS: 129 12:17:47 -342.230110 0.000000 BFGS: 130 12:17:47 -342.230110 0.000000 BFGS: 131 12:17:47 -342.230110 0.000000 BFGS: 132 12:17:48 -342.230110 0.000000 BFGS: 133 12:17:48 -342.230110 0.000000 BFGS: 134 12:17:48 -342.230110 0.000000 BFGS: 135 12:17:48 -342.230110 0.000000 BFGS: 136 12:17:48 -342.230110 0.000000 BFGS: 137 12:17:48 -342.230110 0.000000 BFGS: 138 12:17:48 -342.230110 0.000000 BFGS: 139 12:17:49 -342.230110 0.000000 BFGS: 140 12:17:49 -342.230110 0.000000 BFGS: 141 12:17:49 -342.230110 0.000000 BFGS: 142 12:17:49 -342.230110 0.000000 BFGS: 143 12:17:49 -342.230110 0.000000 BFGS: 144 12:17:49 -342.230110 0.000000 BFGS: 145 12:17:49 -342.230110 0.000000 BFGS: 146 12:17:50 -342.230110 0.000000 BFGS: 147 12:17:50 -342.230110 0.000000 BFGS: 148 12:17:50 -342.230110 0.000000 BFGS: 149 12:17:50 -342.230110 0.000000 BFGS: 150 12:17:50 -342.230110 0.000000 BFGS: 151 12:17:50 -342.230110 0.000000 BFGS: 152 12:17:51 -342.230110 0.000000 BFGS: 153 12:17:51 -342.230110 0.000000 BFGS: 154 12:17:51 -342.230110 0.000000 Minimization converged after 154 steps. Maximum force component: 9.838050968666074e-09 eV/Angstrom Maximum stress component: 3.038182573354017e-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 = [[4.36676090e-32 5.53683096e-32 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [7.99616531e-32 1.19964671e-31 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 1.29192722e-31 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148152e-02] [0.00000000e+00 2.21473238e-31 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 1.84561032e-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 4.79858683e-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 7.38244128e-32 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 5.90595302e-31 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 4.79858683e-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 4.42946477e-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 1.66104929e-31 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 2.03017135e-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 4.24490373e-31 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 2.95297651e-31 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [2.35004641e-32 0.00000000e+00 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 2.58385445e-31 4.78294737e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0846778118202134, 8.844327882847568e-19, -6.359066603735739e-18], [-1.5423389059101067, 2.6714093475264997, -2.2958632348185787e-17], [-1.4057694997145087e-16, -6.669031307800257e-16, 68.00297994010351]]) forces = [[-9.60913282e-27 -4.55861417e-26 4.64834147e-09] [-9.60913282e-27 -4.55861417e-26 4.64834147e-09] [-9.60913282e-27 -4.55861417e-26 4.64834147e-09] [ 1.59582888e-26 7.57068124e-26 -7.71969512e-09] [ 1.59582888e-26 7.57068124e-26 -7.71969512e-09] [ 1.59582888e-26 7.57068124e-26 -7.71969512e-09] [-1.77472945e-27 -8.40725864e-27 8.57464898e-10] [-1.77472945e-27 -8.40725864e-27 8.57464898e-10] [-1.77472945e-27 -8.40725864e-27 8.57464898e-10] [-1.53566808e-26 -7.28648927e-26 7.42971839e-09] [-1.53566808e-26 -7.28648927e-26 7.42971839e-09] [-1.53566808e-26 -7.28648927e-26 7.42971839e-09] [-1.67971690e-27 -7.95651503e-27 8.11503338e-10] [-1.67971690e-27 -7.95651503e-27 8.11503338e-10] [-1.67971690e-27 -7.95651503e-27 8.11503338e-10] [ 1.87083810e-26 8.87412340e-26 -9.04898397e-09] [ 1.87083810e-26 8.87412340e-26 -9.04898397e-09] [ 1.87083810e-26 8.87412340e-26 -9.04898397e-09] [-1.76980209e-26 -8.39723113e-26 8.56232300e-09] [-1.76980209e-26 -8.39723113e-26 8.56232300e-09] [-1.76980209e-26 -8.39723113e-26 8.56232300e-09] [ 1.18249100e-26 5.60978844e-26 -5.72020603e-09] [ 1.18249100e-26 5.60978844e-26 -5.72020603e-09] [ 1.18249100e-26 5.60978844e-26 -5.72020603e-09] [ 2.03682011e-27 9.65062809e-27 -9.84249170e-10] [ 2.03682011e-27 9.65062809e-27 -9.84249170e-10] [ 2.03682011e-27 9.65062809e-27 -9.84249170e-10] [ 4.61682223e-27 2.19024043e-26 -2.23335098e-09] [ 4.61682223e-27 2.19024043e-26 -2.23335098e-09] [ 4.61682223e-27 2.19024043e-26 -2.23335098e-09] [-9.28834969e-27 -4.40764673e-26 4.49421152e-09] [-9.28834969e-27 -4.40764673e-26 4.49421152e-09] [-9.28834969e-27 -4.40764673e-26 4.49421152e-09] [ 1.59547471e-26 7.56900102e-26 -7.71798183e-09] [ 1.59547471e-26 7.56900102e-26 -7.71798183e-09] [ 1.59547471e-26 7.56900102e-26 -7.71798183e-09] [-7.56008721e-27 -3.58653807e-26 3.65713197e-09] [-7.56008721e-27 -3.58653807e-26 3.65713197e-09] [-7.56008721e-27 -3.58653807e-26 3.65713197e-09] [-2.03373911e-26 -9.64814630e-26 9.83805097e-09] [-2.03373911e-26 -9.64814630e-26 9.83805097e-09] [-2.03373911e-26 -9.64814630e-26 9.83805097e-09] [-9.80559203e-28 -4.65181527e-27 4.74337705e-10] [-9.80559203e-28 -4.65181527e-27 4.74337705e-10] [-9.80559203e-28 -4.65181527e-27 4.74337705e-10] [ 1.84249403e-26 8.74087139e-26 -8.91291815e-09] [ 1.84249403e-26 8.74087139e-26 -8.91291815e-09] [ 1.84249403e-26 8.74087139e-26 -8.91291815e-09] [-1.18561029e-26 -5.62458648e-26 5.73529534e-09] [-1.18561029e-26 -5.62458648e-26 5.73529534e-09] [-1.18561029e-26 -5.62458648e-26 5.73529534e-09] [ 8.62235044e-27 4.09048034e-26 -4.17099335e-09] [ 8.62235044e-27 4.09048034e-26 -4.17099335e-09] [ 8.62235044e-27 4.09048034e-26 -4.17099335e-09]] stress = [-3.03818257e-11 -3.03818257e-11 2.25075125e-11 8.57012131e-27 -1.49949260e-26 -3.18948728e-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