element(s): ['C', 'Si'] AFLOW prototype label: AB_hP54_156_9a9b9c_9a9b9c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52', 'z53', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '22.083123', '0.027737996', '0.10185281', '0.25006394', '0.95367302', '0.36117442', '0.80561884', '0.4722888', '0.69450991', '0.58340023', '0.22221393', '0.33332381', '0.07407983', '0.44443225', '0.99998277', '0.55554715', '0.66665413', '0.77776987', '0.92589232', '0.65737804', '0.5092664', '0.73148577', '0.43515581', '0.8796954', '0.13885487', '0.99080585', '0.28704109', '0.21292166', '0.96295221', '0.70370561', '0.2592665', '0.40737461', '0.85184069', '0.48148442', '0.62959668', '0.11108069', '0.18517325', '0.76848619', '0.064877279', '0.17598852', '0.32404073', '0.39815432', '0.54626724', '0.62037798', '0.84255183', '0.91667359', '0.5925992', '0.51848559', '0.74070728', '0.037026739', '0.81479934', '0.370376', '0.88889355', '0.1481435', '0.29626557'] model name: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== Building ASE atoms object with: ==== representative atom 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'] representative atom coordinates = [[0. 0. 0.027738 ] [0. 0. 0.10185281] [0. 0. 0.25006394] [0. 0. 0.95367302] [0. 0. 0.36117442] [0. 0. 0.80561884] [0. 0. 0.4722888 ] [0. 0. 0.69450991] [0. 0. 0.58340023] [0.66666667 0.33333333 0.65737804] [0.66666667 0.33333333 0.5092664 ] [0.66666667 0.33333333 0.73148577] [0.66666667 0.33333333 0.43515581] [0.66666667 0.33333333 0.8796954 ] [0.66666667 0.33333333 0.13885487] [0.66666667 0.33333333 0.99080585] [0.66666667 0.33333333 0.28704109] [0.66666667 0.33333333 0.21292166] [0.33333333 0.66666667 0.76848619] [0.33333333 0.66666667 0.06487728] [0.33333333 0.66666667 0.17598852] [0.33333333 0.66666667 0.32404073] [0.33333333 0.66666667 0.39815432] [0.33333333 0.66666667 0.54626724] [0.33333333 0.66666667 0.62037798] [0.33333333 0.66666667 0.84255183] [0.33333333 0.66666667 0.91667359] [0. 0. 0.22221393] [0. 0. 0.33332381] [0. 0. 0.07407983] [0. 0. 0.44443225] [0. 0. 0.99998277] [0. 0. 0.55554715] [0. 0. 0.66665413] [0. 0. 0.77776987] [0. 0. 0.92589232] [0.66666667 0.33333333 0.96295221] [0.66666667 0.33333333 0.70370561] [0.66666667 0.33333333 0.2592665 ] [0.66666667 0.33333333 0.40737461] [0.66666667 0.33333333 0.85184069] [0.66666667 0.33333333 0.48148442] [0.66666667 0.33333333 0.62959668] [0.66666667 0.33333333 0.11108069] [0.66666667 0.33333333 0.18517325] [0.33333333 0.66666667 0.5925992 ] [0.33333333 0.66666667 0.51848559] [0.33333333 0.66666667 0.74070728] [0.33333333 0.66666667 0.03702674] [0.33333333 0.66666667 0.81479934] [0.33333333 0.66666667 0.370376 ] [0.33333333 0.66666667 0.88889355] [0.33333333 0.66666667 0.1481435 ] [0.33333333 0.66666667 0.29626557]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 68.3296]] ========================================= Step Time Energy fmax BFGS: 0 12:06:37 -342.173793 0.239241 BFGS: 1 12:06:37 -342.181324 0.182510 BFGS: 2 12:06:37 -342.183521 0.175920 BFGS: 3 12:06:37 -342.187867 0.165401 BFGS: 4 12:06:37 -342.191658 0.156209 BFGS: 5 12:06:37 -342.199279 0.152208 BFGS: 6 12:06:37 -342.209032 0.138378 BFGS: 7 12:06:38 -342.218594 0.141939 BFGS: 8 12:06:38 -342.226657 0.103212 BFGS: 9 12:06:38 -342.228999 0.047933 BFGS: 10 12:06:38 -342.229541 0.031391 BFGS: 11 12:06:38 -342.229719 0.021449 BFGS: 12 12:06:38 -342.229803 0.013853 BFGS: 13 12:06:38 -342.229845 0.011043 BFGS: 14 12:06:38 -342.229867 0.010198 BFGS: 15 12:06:38 -342.229883 0.009526 BFGS: 16 12:06:38 -342.229897 0.009183 BFGS: 17 12:06:38 -342.229909 0.009109 BFGS: 18 12:06:38 -342.229920 0.009067 BFGS: 19 12:06:38 -342.229934 0.008817 BFGS: 20 12:06:38 -342.229955 0.009277 BFGS: 21 12:06:38 -342.229983 0.011513 BFGS: 22 12:06:38 -342.230016 0.013180 BFGS: 23 12:06:38 -342.230048 0.010601 BFGS: 24 12:06:38 -342.230072 0.007475 BFGS: 25 12:06:38 -342.230088 0.007022 BFGS: 26 12:06:38 -342.230096 0.005391 BFGS: 27 12:06:38 -342.230102 0.003496 BFGS: 28 12:06:38 -342.230106 0.003463 BFGS: 29 12:06:38 -342.230108 0.002220 BFGS: 30 12:06:38 -342.230109 0.001338 BFGS: 31 12:06:38 -342.230109 0.001199 BFGS: 32 12:06:38 -342.230110 0.000911 BFGS: 33 12:06:38 -342.230110 0.000614 BFGS: 34 12:06:38 -342.230110 0.000500 BFGS: 35 12:06:38 -342.230110 0.000587 BFGS: 36 12:06:38 -342.230110 0.000557 BFGS: 37 12:06:38 -342.230110 0.000363 BFGS: 38 12:06:38 -342.230110 0.000236 BFGS: 39 12:06:38 -342.230110 0.000141 BFGS: 40 12:06:38 -342.230110 0.000135 BFGS: 41 12:06:38 -342.230110 0.000117 BFGS: 42 12:06:38 -342.230110 0.000112 BFGS: 43 12:06:38 -342.230110 0.000100 BFGS: 44 12:06:38 -342.230110 0.000077 BFGS: 45 12:06:38 -342.230110 0.000069 BFGS: 46 12:06:38 -342.230110 0.000056 BFGS: 47 12:06:38 -342.230110 0.000030 BFGS: 48 12:06:38 -342.230110 0.000015 BFGS: 49 12:06:38 -342.230110 0.000005 BFGS: 50 12:06:38 -342.230110 0.000003 BFGS: 51 12:06:38 -342.230110 0.000005 BFGS: 52 12:06:38 -342.230110 0.000009 BFGS: 53 12:06:38 -342.230110 0.000014 BFGS: 54 12:06:38 -342.230110 0.000018 BFGS: 55 12:06:38 -342.230110 0.000019 BFGS: 56 12:06:38 -342.230110 0.000011 BFGS: 57 12:06:38 -342.230110 0.000004 BFGS: 58 12:06:38 -342.230110 0.000002 BFGS: 59 12:06:38 -342.230110 0.000002 BFGS: 60 12:06:38 -342.230110 0.000002 BFGS: 61 12:06:38 -342.230110 0.000003 BFGS: 62 12:06:38 -342.230110 0.000004 BFGS: 63 12:06:38 -342.230110 0.000004 BFGS: 64 12:06:38 -342.230110 0.000003 BFGS: 65 12:06:38 -342.230110 0.000002 BFGS: 66 12:06:38 -342.230110 0.000001 BFGS: 67 12:06:38 -342.230110 0.000001 BFGS: 68 12:06:38 -342.230110 0.000001 BFGS: 69 12:06:38 -342.230110 0.000000 BFGS: 70 12:06:39 -342.230110 0.000000 BFGS: 71 12:06:39 -342.230110 0.000000 BFGS: 72 12:06:39 -342.230110 0.000000 BFGS: 73 12:06:39 -342.230110 0.000000 BFGS: 74 12:06:39 -342.230110 0.000000 BFGS: 75 12:06:39 -342.230110 0.000000 BFGS: 76 12:06:39 -342.230110 0.000000 BFGS: 77 12:06:39 -342.230110 0.000000 BFGS: 78 12:06:39 -342.230110 0.000000 BFGS: 79 12:06:39 -342.230110 0.000000 BFGS: 80 12:06:39 -342.230110 0.000000 BFGS: 81 12:06:39 -342.230110 0.000000 BFGS: 82 12:06:39 -342.230110 0.000000 BFGS: 83 12:06:39 -342.230110 0.000000 BFGS: 84 12:06:39 -342.230110 0.000000 BFGS: 85 12:06:39 -342.230110 0.000000 BFGS: 86 12:06:39 -342.230110 0.000000 BFGS: 87 12:06:39 -342.230110 0.000000 BFGS: 88 12:06:39 -342.230110 0.000000 BFGS: 89 12:06:39 -342.230110 0.000000 BFGS: 90 12:06:40 -342.230110 0.000000 BFGS: 91 12:06:40 -342.230110 0.000000 BFGS: 92 12:06:40 -342.230110 0.000000 BFGS: 93 12:06:40 -342.230110 0.000000 BFGS: 94 12:06:40 -342.230110 0.000000 BFGS: 95 12:06:40 -342.230110 0.000000 Minimization converged after 95 steps. Maximum force component: 9.16165803378757e-09 eV/Angstrom Maximum stress component: 9.359319335283283e-12 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 3.27846251e-47 2.77779634e-02] [9.04363202e-37 0.00000000e+00 1.01852037e-01] [3.93182389e-36 0.00000000e+00 2.50000186e-01] [0.00000000e+00 7.28255484e-36 9.53703889e-01] [0.00000000e+00 0.00000000e+00 3.61111297e-01] [1.08863567e-36 4.29027409e-36 8.05555741e-01] [5.85537001e-36 0.00000000e+00 4.72222408e-01] [1.34141327e-37 0.00000000e+00 6.94444630e-01] [2.74106600e-37 0.00000000e+00 5.83333519e-01] [6.66666667e-01 3.33333333e-01 6.57407593e-01] [6.66666667e-01 3.33333333e-01 5.09259445e-01] [6.66666667e-01 3.33333333e-01 7.31481667e-01] [6.66666667e-01 3.33333333e-01 4.35185371e-01] [6.66666667e-01 3.33333333e-01 8.79629815e-01] [6.66666667e-01 3.33333333e-01 1.38889075e-01] [6.66666667e-01 3.33333333e-01 9.90740926e-01] [6.66666667e-01 3.33333333e-01 2.87037223e-01] [6.66666667e-01 3.33333333e-01 2.12963149e-01] [3.33333333e-01 6.66666667e-01 7.68518704e-01] [3.33333333e-01 6.66666667e-01 6.48150004e-02] [3.33333333e-01 6.66666667e-01 1.75926112e-01] [3.33333333e-01 6.66666667e-01 3.24074260e-01] [3.33333333e-01 6.66666667e-01 3.98148334e-01] [3.33333333e-01 6.66666667e-01 5.46296482e-01] [3.33333333e-01 6.66666667e-01 6.20370556e-01] [3.33333333e-01 6.66666667e-01 8.42592778e-01] [3.33333333e-01 6.66666667e-01 9.16666852e-01] [1.73735922e-36 0.00000000e+00 2.22222408e-01] [2.01094553e-36 0.00000000e+00 3.33333519e-01] [4.02824924e-37 0.00000000e+00 7.40742597e-02] [0.00000000e+00 3.03536404e-36 4.44444630e-01] [0.00000000e+00 1.51577547e-36 1.85635420e-07] [0.00000000e+00 1.44815203e-36 5.55555741e-01] [1.19874595e-36 0.00000000e+00 6.66666852e-01] [0.00000000e+00 1.10900449e-36 7.77777963e-01] [0.00000000e+00 3.60475725e-37 9.25926112e-01] [6.66666667e-01 3.33333333e-01 9.62963149e-01] [6.66666667e-01 3.33333333e-01 7.03703889e-01] [6.66666667e-01 3.33333333e-01 2.59259445e-01] [6.66666667e-01 3.33333333e-01 4.07407593e-01] [6.66666667e-01 3.33333333e-01 8.51852037e-01] [6.66666667e-01 3.33333333e-01 4.81481667e-01] [6.66666667e-01 3.33333333e-01 6.29629815e-01] [6.66666667e-01 3.33333333e-01 1.11111297e-01] [6.66666667e-01 3.33333333e-01 1.85185371e-01] [3.33333333e-01 6.66666667e-01 5.92592778e-01] [3.33333333e-01 6.66666667e-01 5.18518704e-01] [3.33333333e-01 6.66666667e-01 7.40740926e-01] [3.33333333e-01 6.66666667e-01 3.70372227e-02] [3.33333333e-01 6.66666667e-01 8.14815000e-01] [3.33333333e-01 6.66666667e-01 3.70370556e-01] [3.33333333e-01 6.66666667e-01 8.88889075e-01] [3.33333333e-01 6.66666667e-01 1.48148334e-01] [3.33333333e-01 6.66666667e-01 2.96296482e-01]] cellpar = Cell([[3.0846778118460882, 8.002004905624914e-19, -2.1226665559748866e-31], [-1.5423389059230441, 2.671409347548908, -4.245333111950548e-31], [-4.6795850723535356e-30, -1.35087985358789e-29, 68.00297993920896]]) forces = [[ 3.24450897e-30 -2.80982719e-30 -3.78188285e-09] [-5.00994119e-40 -1.44624545e-39 7.28036621e-09] [ 4.05563622e-31 -3.51228400e-31 4.19070606e-09] [ 4.05563621e-31 -3.51228400e-31 5.60478398e-09] [-3.24450897e-30 2.80982720e-30 -8.60725188e-09] [ 3.24450897e-30 -2.80982719e-30 -4.66835526e-10] [ 1.87866026e-40 5.42322504e-40 -2.73003897e-09] [ 2.41141932e-40 6.96116798e-40 -3.50423589e-09] [ 3.24450897e-30 -2.80982720e-30 7.43201879e-09] [ 4.05563622e-31 -3.51228398e-31 -8.47071571e-09] [ 3.30986926e-40 9.55476957e-40 -4.80984894e-09] [-1.62225449e-30 1.40491360e-30 4.56179310e-09] [ 1.01390905e-31 -1.32009903e-39 6.64534802e-09] [ 1.82984424e-40 5.28230534e-40 -2.65910031e-09] [ 3.12381139e-40 9.01766675e-40 -4.53947262e-09] [ 5.18853086e-40 1.49779985e-39 -7.53988985e-09] [-2.87083236e-40 -8.28737920e-40 4.17184756e-09] [ 4.05563622e-31 -3.51228399e-31 -7.00165250e-13] [-2.67801793e-40 -7.73077189e-40 3.89165272e-09] [-3.35052587e-40 -9.67213509e-40 4.86893047e-09] [ 4.24045699e-40 1.22411450e-39 -6.16216411e-09] [-8.11127243e-31 8.21856392e-40 -4.13720610e-09] [-3.24450897e-30 2.80982719e-30 4.98647821e-09] [ 1.01804443e-40 2.93884113e-40 -1.47940584e-09] [-3.24450897e-30 2.80982719e-30 3.71993044e-09] [-1.62225449e-30 1.40491360e-30 -7.18545653e-09] [-4.38188065e-40 -1.26493999e-39 6.36767869e-09] [-1.35479256e-40 -3.91094924e-40 1.96876282e-09] [-2.43338173e-30 2.80982720e-30 -7.79296015e-09] [ 3.24450897e-30 -2.80982720e-30 8.92852713e-09] [-8.11898044e-41 -2.34374778e-40 1.17983722e-09] [ 5.26688204e-40 1.52041789e-39 -7.65374853e-09] [ 3.24450897e-30 -2.80982720e-30 3.85449086e-09] [ 5.89591560e-40 1.70200423e-39 -8.56785002e-09] [ 3.24450897e-30 -2.80982720e-30 3.27791878e-09] [-5.29733132e-40 -1.52920783e-39 7.69799693e-09] [-4.05563622e-31 3.51228400e-31 -7.76475483e-10] [-2.02079367e-40 -5.83352886e-40 2.93658496e-09] [ 6.08345432e-31 -7.02456800e-31 6.16940957e-09] [-6.30454110e-40 -1.81996425e-39 9.16165803e-09] [ 4.57120352e-40 1.31959280e-39 -6.64279966e-09] [ 3.04172717e-31 -3.51228399e-31 -3.43637562e-09] [ 2.07215158e-40 5.98178638e-40 -3.01121745e-09] [ 6.08345433e-31 -7.02456799e-31 1.19040834e-09] [ 1.94182133e-40 5.60555535e-40 -2.82182362e-09] [-5.57169689e-40 -1.60841035e-39 8.09670058e-09] [ 3.32092900e-40 9.58669627e-40 -4.82592077e-09] [-2.66978095e-40 -7.70699375e-40 3.87968286e-09] [ 3.24450897e-30 -2.80982719e-30 4.62581126e-10] [ 3.24450897e-30 -2.80982719e-30 -4.44485096e-09] [ 1.97653615e-40 5.70576839e-40 -2.87227063e-09] [-2.11573084e-40 -6.10758886e-40 3.07454613e-09] [ 4.69414407e-40 1.35508268e-39 -6.82145490e-09] [-9.72440631e-42 -2.80719431e-41 1.41313513e-10]] stress = [-9.35931934e-12 -9.35931934e-12 -4.22102866e-12 -2.62984722e-37 -9.11005799e-38 -7.25425625e-28] energy per atom = -6.33759463202832 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0