element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 11:49:02 -227.676338 0.289406 BFGS: 1 11:49:03 -227.688316 0.271787 BFGS: 2 11:49:03 -227.698405 0.249409 BFGS: 3 11:49:03 -227.703774 0.241170 BFGS: 4 11:49:03 -227.720717 0.204619 BFGS: 5 11:49:03 -227.736377 0.266518 BFGS: 6 11:49:03 -227.754229 0.362464 BFGS: 7 11:49:03 -227.769735 0.328158 BFGS: 8 11:49:03 -227.776344 0.177958 BFGS: 9 11:49:03 -227.778549 0.062476 BFGS: 10 11:49:03 -227.779250 0.050518 BFGS: 11 11:49:03 -227.779518 0.026607 BFGS: 12 11:49:03 -227.779617 0.017451 BFGS: 13 11:49:03 -227.779649 0.012684 BFGS: 14 11:49:03 -227.779664 0.009157 BFGS: 15 11:49:03 -227.779672 0.005580 BFGS: 16 11:49:03 -227.779675 0.004782 BFGS: 17 11:49:03 -227.779677 0.004408 BFGS: 18 11:49:03 -227.779679 0.003128 BFGS: 19 11:49:03 -227.779681 0.003593 BFGS: 20 11:49:03 -227.779683 0.003377 BFGS: 21 11:49:03 -227.779685 0.004521 BFGS: 22 11:49:03 -227.779688 0.004349 BFGS: 23 11:49:03 -227.779690 0.003202 BFGS: 24 11:49:03 -227.779692 0.002067 BFGS: 25 11:49:03 -227.779693 0.001837 BFGS: 26 11:49:03 -227.779693 0.001424 BFGS: 27 11:49:03 -227.779694 0.001642 BFGS: 28 11:49:03 -227.779694 0.002927 BFGS: 29 11:49:03 -227.779695 0.004317 BFGS: 30 11:49:03 -227.779697 0.004667 BFGS: 31 11:49:03 -227.779698 0.003141 BFGS: 32 11:49:03 -227.779699 0.001048 BFGS: 33 11:49:03 -227.779699 0.000345 BFGS: 34 11:49:03 -227.779699 0.000262 BFGS: 35 11:49:03 -227.779699 0.000253 BFGS: 36 11:49:03 -227.779699 0.000222 BFGS: 37 11:49:03 -227.779699 0.000168 BFGS: 38 11:49:03 -227.779699 0.000087 BFGS: 39 11:49:03 -227.779699 0.000057 BFGS: 40 11:49:03 -227.779699 0.000043 BFGS: 41 11:49:03 -227.779699 0.000044 BFGS: 42 11:49:03 -227.779699 0.000053 BFGS: 43 11:49:03 -227.779699 0.000055 BFGS: 44 11:49:03 -227.779699 0.000067 BFGS: 45 11:49:03 -227.779699 0.000073 BFGS: 46 11:49:03 -227.779699 0.000071 BFGS: 47 11:49:04 -227.779699 0.000067 BFGS: 48 11:49:04 -227.779699 0.000062 BFGS: 49 11:49:04 -227.779699 0.000040 BFGS: 50 11:49:04 -227.779699 0.000025 BFGS: 51 11:49:04 -227.779699 0.000021 BFGS: 52 11:49:04 -227.779699 0.000013 BFGS: 53 11:49:04 -227.779699 0.000006 BFGS: 54 11:49:04 -227.779699 0.000003 BFGS: 55 11:49:04 -227.779699 0.000002 BFGS: 56 11:49:04 -227.779699 0.000001 BFGS: 57 11:49:04 -227.779699 0.000001 BFGS: 58 11:49:04 -227.779699 0.000001 BFGS: 59 11:49:04 -227.779699 0.000001 BFGS: 60 11:49:04 -227.779699 0.000001 BFGS: 61 11:49:04 -227.779699 0.000001 BFGS: 62 11:49:04 -227.779699 0.000001 BFGS: 63 11:49:04 -227.779699 0.000001 BFGS: 64 11:49:04 -227.779699 0.000001 BFGS: 65 11:49:04 -227.779699 0.000001 BFGS: 66 11:49:04 -227.779699 0.000001 BFGS: 67 11:49:04 -227.779699 0.000001 BFGS: 68 11:49:04 -227.779699 0.000001 BFGS: 69 11:49:04 -227.779699 0.000001 BFGS: 70 11:49:04 -227.779699 0.000001 BFGS: 71 11:49:04 -227.779699 0.000001 BFGS: 72 11:49:04 -227.779699 0.000001 BFGS: 73 11:49:04 -227.779699 0.000000 BFGS: 74 11:49:04 -227.779699 0.000000 BFGS: 75 11:49:05 -227.779699 0.000000 BFGS: 76 11:49:05 -227.779699 0.000000 BFGS: 77 11:49:05 -227.779699 0.000000 BFGS: 78 11:49:05 -227.779699 0.000000 BFGS: 79 11:49:05 -227.779699 0.000000 BFGS: 80 11:49:05 -227.779699 0.000000 BFGS: 81 11:49:05 -227.779699 0.000000 BFGS: 82 11:49:05 -227.779699 0.000000 BFGS: 83 11:49:05 -227.779699 0.000000 BFGS: 84 11:49:05 -227.779699 0.000000 BFGS: 85 11:49:05 -227.779699 0.000000 BFGS: 86 11:49:05 -227.779699 0.000000 BFGS: 87 11:49:05 -227.779699 0.000000 BFGS: 88 11:49:05 -227.779699 0.000000 BFGS: 89 11:49:05 -227.779699 0.000000 BFGS: 90 11:49:06 -227.779699 0.000000 BFGS: 91 11:49:06 -227.779699 0.000000 BFGS: 92 11:49:06 -227.779699 0.000000 BFGS: 93 11:49:06 -227.779699 0.000000 BFGS: 94 11:49:06 -227.779699 0.000000 BFGS: 95 11:49:06 -227.779699 0.000000 BFGS: 96 11:49:06 -227.779699 0.000000 BFGS: 97 11:49:06 -227.779699 0.000000 BFGS: 98 11:49:06 -227.779699 0.000000 BFGS: 99 11:49:06 -227.779699 0.000000 BFGS: 100 11:49:06 -227.779699 0.000000 BFGS: 101 11:49:06 -227.779699 0.000000 BFGS: 102 11:49:06 -227.779699 0.000000 BFGS: 103 11:49:06 -227.779699 0.000000 BFGS: 104 11:49:07 -227.779699 0.000000 BFGS: 105 11:49:07 -227.779699 0.000000 BFGS: 106 11:49:07 -227.779699 0.000000 BFGS: 107 11:49:07 -227.779699 0.000000 BFGS: 108 11:49:07 -227.779699 0.000000 BFGS: 109 11:49:07 -227.779699 0.000000 BFGS: 110 11:49:07 -227.779699 0.000000 BFGS: 111 11:49:07 -227.779699 0.000000 BFGS: 112 11:49:07 -227.779699 0.000000 BFGS: 113 11:49:07 -227.779699 0.000000 BFGS: 114 11:49:07 -227.779699 0.000000 BFGS: 115 11:49:07 -227.779699 0.000000 BFGS: 116 11:49:07 -227.779699 0.000000 BFGS: 117 11:49:07 -227.779699 0.000000 BFGS: 118 11:49:07 -227.779699 0.000000 BFGS: 119 11:49:07 -227.779699 0.000000 BFGS: 120 11:49:08 -227.779699 0.000000 BFGS: 121 11:49:08 -227.779699 0.000000 BFGS: 122 11:49:08 -227.779699 0.000000 BFGS: 123 11:49:08 -227.779699 0.000000 BFGS: 124 11:49:08 -227.779699 0.000000 BFGS: 125 11:49:08 -227.779699 0.000000 BFGS: 126 11:49:08 -227.779699 0.000000 BFGS: 127 11:49:08 -227.779699 0.000000 BFGS: 128 11:49:08 -227.779699 0.000000 BFGS: 129 11:49:08 -227.779699 0.000000 BFGS: 130 11:49:08 -227.779699 0.000000 BFGS: 131 11:49:08 -227.779699 0.000000 BFGS: 132 11:49:08 -227.779699 0.000000 BFGS: 133 11:49:08 -227.779699 0.000000 BFGS: 134 11:49:08 -227.779699 0.000000 BFGS: 135 11:49:08 -227.779699 0.000000 BFGS: 136 11:49:08 -227.779699 0.000000 BFGS: 137 11:49:08 -227.779699 0.000000 BFGS: 138 11:49:08 -227.779699 0.000000 BFGS: 139 11:49:09 -227.779699 0.000000 BFGS: 140 11:49:09 -227.779699 0.000000 BFGS: 141 11:49:09 -227.779699 0.000000 BFGS: 142 11:49:09 -227.779699 0.000000 BFGS: 143 11:49:09 -227.779699 0.000000 BFGS: 144 11:49:09 -227.779699 0.000000 BFGS: 145 11:49:09 -227.779699 0.000000 BFGS: 146 11:49:09 -227.779699 0.000000 BFGS: 147 11:49:09 -227.779699 0.000000 BFGS: 148 11:49:09 -227.779699 0.000000 BFGS: 149 11:49:09 -227.779699 0.000000 BFGS: 150 11:49:09 -227.779699 0.000000 BFGS: 151 11:49:09 -227.779699 0.000000 BFGS: 152 11:49:09 -227.779699 0.000000 BFGS: 153 11:49:09 -227.779699 0.000000 BFGS: 154 11:49:09 -227.779699 0.000000 BFGS: 155 11:49:09 -227.779699 0.000000 BFGS: 156 11:49:09 -227.779699 0.000000 BFGS: 157 11:49:10 -227.779699 0.000000 BFGS: 158 11:49:10 -227.779699 0.000000 BFGS: 159 11:49:10 -227.779699 0.000000 BFGS: 160 11:49:10 -227.779699 0.000000 BFGS: 161 11:49:10 -227.779699 0.000000 BFGS: 162 11:49:10 -227.779699 0.000000 BFGS: 163 11:49:10 -227.779699 0.000000 BFGS: 164 11:49:10 -227.779699 0.000000 BFGS: 165 11:49:10 -227.779699 0.000000 BFGS: 166 11:49:10 -227.779699 0.000000 BFGS: 167 11:49:10 -227.779699 0.000000 BFGS: 168 11:49:10 -227.779699 0.000000 BFGS: 169 11:49:10 -227.779699 0.000000 BFGS: 170 11:49:10 -227.779699 0.000000 BFGS: 171 11:49:10 -227.779699 0.000000 BFGS: 172 11:49:10 -227.779699 0.000000 BFGS: 173 11:49:10 -227.779699 0.000000 BFGS: 174 11:49:10 -227.779699 0.000000 BFGS: 175 11:49:10 -227.779699 0.000000 BFGS: 176 11:49:10 -227.779699 0.000000 BFGS: 177 11:49:10 -227.779699 0.000000 BFGS: 178 11:49:10 -227.779699 0.000000 BFGS: 179 11:49:10 -227.779699 0.000000 BFGS: 180 11:49:10 -227.779699 0.000000 BFGS: 181 11:49:10 -227.779699 0.000000 Minimization converged after 181 steps. Maximum force component: 9.859247640520152e-09 eV/Angstrom Maximum stress component: 7.680121273294673e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.91323950e-42 0.00000000e+00 9.73087380e-02] [2.23631869e-37 0.00000000e+00 2.08395310e-01] [3.71422159e-36 3.76745939e-36 3.19483807e-01] [1.91440562e-36 0.00000000e+00 4.30572397e-01] [0.00000000e+00 2.73620813e-35 5.41660948e-01] [0.00000000e+00 1.39117307e-35 6.52748713e-01] [0.00000000e+00 2.47740658e-35 7.63761432e-01] [2.07474753e-36 0.00000000e+00 9.86273146e-01] [3.33333333e-01 6.66666667e-01 8.74939125e-01] [3.33333333e-01 6.66666667e-01 4.16744184e-02] [3.33333333e-01 6.66666667e-01 2.63852709e-01] [3.33333333e-01 6.66666667e-01 4.86029866e-01] [3.33333333e-01 6.66666667e-01 7.08206042e-01] [6.66666667e-01 3.33333333e-01 5.97118182e-01] [6.66666667e-01 3.33333333e-01 8.19537872e-01] [6.66666667e-01 3.33333333e-01 3.74941288e-01] [6.66666667e-01 3.33333333e-01 1.52764284e-01] [6.66666667e-01 3.33333333e-01 9.30498004e-01] [0.00000000e+00 2.02566911e-36 9.44588131e-01] [6.29166853e-37 0.00000000e+00 7.22042661e-01] [8.64866907e-36 0.00000000e+00 6.11014132e-01] [0.00000000e+00 1.00930729e-35 4.99928133e-01] [0.00000000e+00 3.50101401e-36 3.88839673e-01] [0.00000000e+00 6.61975643e-36 2.77751081e-01] [1.03008815e-36 0.00000000e+00 1.66662484e-01] [0.00000000e+00 3.75374290e-36 5.55747120e-02] [3.33333333e-01 6.66666667e-01 2.22313986e-01] [3.33333333e-01 6.66666667e-01 4.44491161e-01] [3.33333333e-01 6.66666667e-01 1.28386487e-04] [3.33333333e-01 6.66666667e-01 6.66668290e-01] [3.33333333e-01 6.66666667e-01 8.33394192e-01] [6.66666667e-01 3.33333333e-01 1.11225198e-01] [6.66666667e-01 3.33333333e-01 3.33402588e-01] [6.66666667e-01 3.33333333e-01 5.55579484e-01] [6.66666667e-01 3.33333333e-01 7.77851463e-01] [6.66666667e-01 3.33333333e-01 8.88777985e-01]] cellpar = Cell([[3.0749387912634787, -2.2741677775329594e-18, 5.15455220383705e-41], [-1.5374693956317393, 2.662975108316373, 1.091103548967922e-40], [7.590851000442564e-40, 3.788317420451484e-37, 45.28546124815266]]) forces = [[ 1.26634505e-49 6.31986720e-47 7.55475504e-09] [ 3.82370671e-50 1.90827283e-47 2.28114505e-09] [-1.08399960e-49 -5.40984742e-47 -6.46691944e-09] [-4.52211569e-50 -2.25682333e-47 -2.69780154e-09] [-1.61713267e-30 1.40047797e-30 5.76110692e-09] [ 7.15408973e-50 3.57034577e-47 4.26798330e-09] [ 1.61713267e-30 -1.40047797e-30 -5.85760773e-10] [ 2.34187652e-50 1.16874533e-47 1.39711553e-09] [ 3.23426533e-30 -2.80095594e-30 -8.76973438e-09] [ 3.38622882e-50 1.68994354e-47 2.02015471e-09] [-3.32815877e-50 -1.66096290e-47 -1.98551131e-09] [ 6.05628392e-51 3.02247085e-48 3.61305486e-10] [ 2.67865264e-50 1.33681803e-47 1.59802926e-09] [ 1.61713267e-30 -1.40047797e-30 7.08788959e-09] [-3.23426533e-30 2.80095594e-30 -7.91036325e-09] [-1.44770601e-49 -7.22497372e-47 -8.63671734e-09] [-1.61713267e-30 1.40047797e-30 6.09849415e-09] [ 1.61713267e-30 -1.40047797e-30 -3.07986628e-09] [ 4.76955431e-51 2.38031094e-48 2.84541835e-10] [ 2.59700769e-50 1.29607200e-47 1.54932156e-09] [ 4.04283166e-31 5.81703226e-47 6.98940972e-09] [ 5.32005068e-50 2.65504364e-47 3.17383320e-09] [ 1.61713267e-30 -1.40047797e-30 -5.89365889e-09] [-5.58637453e-50 -2.78795618e-47 -3.33271655e-09] [-4.04283166e-31 3.79757982e-47 4.50387594e-09] [ 7.35223896e-50 3.66923484e-47 4.38619507e-09] [-3.95402598e-52 -1.97331044e-49 -2.35889086e-11] [-1.38517940e-50 -6.91292617e-48 -8.26369639e-10] [ 3.07136631e-50 1.53280712e-47 1.83231419e-09] [ 3.63645482e-50 1.81482223e-47 2.16943441e-09] [-1.65262929e-49 -8.24767123e-47 -9.85924764e-09] [ 1.40883280e-49 7.03097168e-47 8.40480774e-09] [ 1.61713267e-30 -1.40047797e-30 -8.95775387e-09] [ 1.61713267e-30 -1.40047797e-30 7.26240823e-09] [-5.84111322e-50 -2.91508699e-47 -3.48468843e-09] [-1.08508880e-49 -5.41528320e-47 -6.47341736e-09]] stress = [-3.40280300e-13 -3.40280300e-13 -7.68012127e-12 1.06746203e-51 -6.16616564e-52 -1.03041973e-28] energy per atom = -6.327213862251903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0