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: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== 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 12:07:00 -343.734307 0.769038 BFGS: 1 12:07:00 -343.818792 0.362501 BFGS: 2 12:07:01 -343.832060 0.347274 BFGS: 3 12:07:01 -343.853301 0.310360 BFGS: 4 12:07:01 -343.859652 0.299040 BFGS: 5 12:07:01 -343.880548 0.260588 BFGS: 6 12:07:01 -343.900138 0.227044 BFGS: 7 12:07:01 -343.919969 0.229239 BFGS: 8 12:07:01 -343.938698 0.193651 BFGS: 9 12:07:01 -343.954754 0.171221 BFGS: 10 12:07:01 -343.967674 0.209279 BFGS: 11 12:07:01 -343.978603 0.211295 BFGS: 12 12:07:01 -343.989432 0.164066 BFGS: 13 12:07:01 -343.999406 0.154820 BFGS: 14 12:07:01 -344.005463 0.100060 BFGS: 15 12:07:01 -344.007686 0.072380 BFGS: 16 12:07:01 -344.008812 0.070731 BFGS: 17 12:07:01 -344.009638 0.069221 BFGS: 18 12:07:01 -344.010179 0.067654 BFGS: 19 12:07:01 -344.010534 0.065796 BFGS: 20 12:07:01 -344.010867 0.062963 BFGS: 21 12:07:01 -344.011238 0.058505 BFGS: 22 12:07:01 -344.011629 0.052572 BFGS: 23 12:07:02 -344.012045 0.045455 BFGS: 24 12:07:02 -344.012519 0.038547 BFGS: 25 12:07:02 -344.013021 0.034258 BFGS: 26 12:07:02 -344.013431 0.042963 BFGS: 27 12:07:02 -344.013686 0.035804 BFGS: 28 12:07:02 -344.013843 0.020284 BFGS: 29 12:07:02 -344.013956 0.018108 BFGS: 30 12:07:02 -344.014038 0.016691 BFGS: 31 12:07:02 -344.014095 0.016334 BFGS: 32 12:07:02 -344.014149 0.015208 BFGS: 33 12:07:02 -344.014207 0.016609 BFGS: 34 12:07:02 -344.014256 0.011478 BFGS: 35 12:07:02 -344.014280 0.006513 BFGS: 36 12:07:02 -344.014288 0.004453 BFGS: 37 12:07:03 -344.014292 0.002908 BFGS: 38 12:07:03 -344.014294 0.001939 BFGS: 39 12:07:03 -344.014295 0.002192 BFGS: 40 12:07:03 -344.014296 0.002442 BFGS: 41 12:07:03 -344.014297 0.001875 BFGS: 42 12:07:03 -344.014298 0.001481 BFGS: 43 12:07:03 -344.014298 0.000759 BFGS: 44 12:07:03 -344.014298 0.000534 BFGS: 45 12:07:03 -344.014298 0.000548 BFGS: 46 12:07:03 -344.014298 0.000619 BFGS: 47 12:07:03 -344.014298 0.000518 BFGS: 48 12:07:03 -344.014298 0.000498 BFGS: 49 12:07:03 -344.014299 0.000597 BFGS: 50 12:07:03 -344.014299 0.000838 BFGS: 51 12:07:03 -344.014299 0.001008 BFGS: 52 12:07:03 -344.014299 0.000795 BFGS: 53 12:07:03 -344.014299 0.000538 BFGS: 54 12:07:03 -344.014299 0.000263 BFGS: 55 12:07:03 -344.014299 0.000248 BFGS: 56 12:07:03 -344.014299 0.000271 BFGS: 57 12:07:03 -344.014299 0.000381 BFGS: 58 12:07:03 -344.014299 0.000408 BFGS: 59 12:07:03 -344.014299 0.000369 BFGS: 60 12:07:03 -344.014299 0.000465 BFGS: 61 12:07:03 -344.014299 0.000461 BFGS: 62 12:07:03 -344.014300 0.000589 BFGS: 63 12:07:03 -344.014300 0.000478 BFGS: 64 12:07:04 -344.014300 0.000295 BFGS: 65 12:07:04 -344.014300 0.000291 BFGS: 66 12:07:04 -344.014300 0.000200 BFGS: 67 12:07:04 -344.014300 0.000092 BFGS: 68 12:07:04 -344.014300 0.000049 BFGS: 69 12:07:04 -344.014300 0.000027 BFGS: 70 12:07:04 -344.014300 0.000020 BFGS: 71 12:07:04 -344.014300 0.000013 BFGS: 72 12:07:04 -344.014300 0.000013 BFGS: 73 12:07:04 -344.014300 0.000008 BFGS: 74 12:07:04 -344.014300 0.000008 BFGS: 75 12:07:04 -344.014300 0.000007 BFGS: 76 12:07:04 -344.014300 0.000009 BFGS: 77 12:07:04 -344.014300 0.000008 BFGS: 78 12:07:04 -344.014300 0.000005 BFGS: 79 12:07:04 -344.014300 0.000004 BFGS: 80 12:07:04 -344.014300 0.000003 BFGS: 81 12:07:04 -344.014300 0.000001 BFGS: 82 12:07:04 -344.014300 0.000001 BFGS: 83 12:07:04 -344.014300 0.000001 BFGS: 84 12:07:04 -344.014300 0.000001 BFGS: 85 12:07:04 -344.014300 0.000001 BFGS: 86 12:07:04 -344.014300 0.000001 BFGS: 87 12:07:04 -344.014300 0.000001 BFGS: 88 12:07:04 -344.014300 0.000001 BFGS: 89 12:07:05 -344.014300 0.000000 BFGS: 90 12:07:05 -344.014300 0.000000 BFGS: 91 12:07:05 -344.014300 0.000000 BFGS: 92 12:07:05 -344.014300 0.000000 BFGS: 93 12:07:05 -344.014300 0.000000 BFGS: 94 12:07:05 -344.014300 0.000000 BFGS: 95 12:07:05 -344.014300 0.000000 BFGS: 96 12:07:05 -344.014300 0.000000 BFGS: 97 12:07:05 -344.014300 0.000000 BFGS: 98 12:07:05 -344.014300 0.000000 BFGS: 99 12:07:05 -344.014300 0.000000 BFGS: 100 12:07:05 -344.014300 0.000000 BFGS: 101 12:07:05 -344.014300 0.000000 BFGS: 102 12:07:05 -344.014300 0.000000 BFGS: 103 12:07:05 -344.014300 0.000000 BFGS: 104 12:07:05 -344.014300 0.000000 BFGS: 105 12:07:05 -344.014300 0.000000 BFGS: 106 12:07:05 -344.014300 0.000000 BFGS: 107 12:07:05 -344.014300 0.000000 BFGS: 108 12:07:05 -344.014300 0.000000 BFGS: 109 12:07:05 -344.014300 0.000000 BFGS: 110 12:07:06 -344.014300 0.000000 BFGS: 111 12:07:06 -344.014300 0.000000 BFGS: 112 12:07:06 -344.014300 0.000000 BFGS: 113 12:07:06 -344.014300 0.000000 BFGS: 114 12:07:06 -344.014300 0.000000 BFGS: 115 12:07:06 -344.014300 0.000000 BFGS: 116 12:07:06 -344.014300 0.000000 BFGS: 117 12:07:06 -344.014300 0.000000 BFGS: 118 12:07:06 -344.014300 0.000000 BFGS: 119 12:07:06 -344.014300 0.000000 BFGS: 120 12:07:06 -344.014300 0.000000 BFGS: 121 12:07:06 -344.014300 0.000000 BFGS: 122 12:07:06 -344.014300 0.000000 BFGS: 123 12:07:06 -344.014300 0.000000 BFGS: 124 12:07:06 -344.014300 0.000000 BFGS: 125 12:07:06 -344.014300 0.000000 BFGS: 126 12:07:06 -344.014300 0.000000 BFGS: 127 12:07:06 -344.014300 0.000000 BFGS: 128 12:07:06 -344.014300 0.000000 BFGS: 129 12:07:07 -344.014300 0.000000 BFGS: 130 12:07:07 -344.014300 0.000000 BFGS: 131 12:07:07 -344.014300 0.000000 BFGS: 132 12:07:07 -344.014300 0.000000 BFGS: 133 12:07:07 -344.014300 0.000000 BFGS: 134 12:07:07 -344.014300 0.000000 BFGS: 135 12:07:07 -344.014300 0.000000 BFGS: 136 12:07:07 -344.014300 0.000000 BFGS: 137 12:07:07 -344.014300 0.000000 BFGS: 138 12:07:07 -344.014300 0.000000 BFGS: 139 12:07:07 -344.014300 0.000000 BFGS: 140 12:07:07 -344.014300 0.000000 BFGS: 141 12:07:07 -344.014300 0.000000 BFGS: 142 12:07:07 -344.014300 0.000000 Minimization converged after 142 steps. Maximum force component: 9.845446291567583e-09 eV/Angstrom Maximum stress component: 1.4793720658559764e-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 = [[2.05002635e-43 5.87110553e-45 2.76298423e-02] [1.24693346e-35 0.00000000e+00 1.01905174e-01] [1.88342596e-35 0.00000000e+00 2.50119358e-01] [1.26642891e-38 6.10888102e-36 9.53377299e-01] [2.69291033e-36 0.00000000e+00 3.61155877e-01] [3.18154803e-36 0.00000000e+00 8.05298173e-01] [1.74283843e-36 0.00000000e+00 4.72190928e-01] [9.19331204e-36 0.00000000e+00 6.94261030e-01] [0.00000000e+00 1.31756658e-35 5.83225979e-01] [6.66666667e-01 3.33333333e-01 6.57055756e-01] [6.66666667e-01 3.33333333e-01 5.09261858e-01] [6.66666667e-01 3.33333333e-01 7.31331961e-01] [6.66666667e-01 3.33333333e-01 4.34985654e-01] [6.66666667e-01 3.33333333e-01 8.79546161e-01] [6.66666667e-01 3.33333333e-01 1.38663898e-01] [6.66666667e-01 3.33333333e-01 9.90584772e-01] [6.66666667e-01 3.33333333e-01 2.87191771e-01] [6.66666667e-01 3.33333333e-01 2.12916441e-01] [3.33333333e-01 6.66666667e-01 7.68090701e-01] [3.33333333e-01 6.66666667e-01 6.48327593e-02] [3.33333333e-01 6.66666667e-01 1.75871370e-01] [3.33333333e-01 6.66666667e-01 3.23950603e-01] [3.33333333e-01 6.66666667e-01 3.98226807e-01] [3.33333333e-01 6.66666667e-01 5.46020705e-01] [3.33333333e-01 6.66666667e-01 6.20296909e-01] [3.33333333e-01 6.66666667e-01 8.42343244e-01] [3.33333333e-01 6.66666667e-01 9.16618575e-01] [0.00000000e+00 1.59008832e-36 2.22501625e-01] [0.00000000e+00 2.47759734e-36 3.33538182e-01] [0.00000000e+00 1.69961197e-36 7.43561999e-02] [0.00000000e+00 1.36791757e-35 4.44573233e-01] [0.00000000e+00 9.81309287e-36 1.04106912e-04] [0.00000000e+00 5.21372979e-37 5.55608284e-01] [1.76465596e-36 0.00000000e+00 6.66643335e-01] [2.93385488e-36 0.00000000e+00 7.77679700e-01] [0.00000000e+00 1.42425954e-35 9.25906118e-01] [6.66666667e-01 3.33333333e-01 9.62966299e-01] [6.66666667e-01 3.33333333e-01 7.03783208e-01] [6.66666667e-01 3.33333333e-01 2.59642798e-01] [6.66666667e-01 3.33333333e-01 4.07514377e-01] [6.66666667e-01 3.33333333e-01 8.51928428e-01] [6.66666667e-01 3.33333333e-01 4.81713105e-01] [6.66666667e-01 3.33333333e-01 6.29584480e-01] [6.66666667e-01 3.33333333e-01 1.11192716e-01] [6.66666667e-01 3.33333333e-01 1.85390705e-01] [3.33333333e-01 6.66666667e-01 5.92748157e-01] [3.33333333e-01 6.66666667e-01 5.18549428e-01] [3.33333333e-01 6.66666667e-01 7.40619517e-01] [3.33333333e-01 6.66666667e-01 3.72150261e-02] [3.33333333e-01 6.66666667e-01 8.14817508e-01] [3.33333333e-01 6.66666667e-01 3.70678054e-01] [3.33333333e-01 6.66666667e-01 8.89069601e-01] [3.33333333e-01 6.66666667e-01 1.48252897e-01] [3.33333333e-01 6.66666667e-01 2.96479328e-01]] cellpar = Cell([[3.066056457784177, 1.257026010384116e-18, 7.5429284815515724e-31], [-1.5330282288920885, 2.6552827818784284, 1.5085856965383005e-30], [1.8306707815557477e-29, 5.284691342791476e-29, 68.66580506289233]]) forces = [[ 2.38581884e-39 6.88726574e-39 8.94886032e-09] [-2.20492664e-39 -6.36507496e-39 -8.27035995e-09] [ 1.50677027e-39 4.34967111e-39 5.65167668e-09] [-1.12812032e-39 -3.25660286e-39 -4.23141566e-09] [-2.17839303e-40 -6.28847902e-40 -8.17083623e-10] [ 3.22492276e-30 -2.79286503e-30 4.82211271e-09] [ 9.50396489e-40 2.74355834e-39 3.56479934e-09] [-4.46422095e-40 -1.28870958e-39 -1.67446451e-09] [ 6.68907274e-40 1.93096897e-39 2.50897414e-09] [ 3.68126604e-40 1.06268997e-39 1.38078948e-09] [ 2.55968471e-39 7.38917329e-39 9.60100599e-09] [ 6.48169720e-40 1.87110481e-39 2.43119058e-09] [ 7.84064706e-40 2.26339984e-39 2.94091296e-09] [-2.62485393e-39 -7.57730063e-39 -9.84544629e-09] [-2.15090997e-39 -6.20914225e-39 -8.06775124e-09] [ 6.84490009e-40 1.97595246e-39 2.56742272e-09] [ 1.16580123e-39 3.36537827e-39 4.37275127e-09] [-3.05021555e-40 -8.80521384e-40 -1.14409160e-09] [ 1.58395300e-39 4.57247844e-39 5.94117788e-09] [-1.25771660e-40 -3.63071508e-40 -4.71751249e-10] [-2.41813808e-39 -6.98056337e-39 -9.07008513e-09] [ 4.39021511e-40 1.26734594e-39 1.64670599e-09] [-5.82082463e-41 -1.68032733e-40 -2.18330687e-10] [ 2.35289884e-39 6.79223390e-39 8.82538220e-09] [ 1.18215946e-40 3.41260042e-40 4.43410864e-10] [-1.58567614e-39 -4.57745274e-39 -5.94764116e-09] [-6.44984553e-30 5.58573007e-30 -9.35523692e-09] [ 5.82046929e-40 1.68022476e-39 2.18317359e-09] [ 1.91617388e-40 5.53151751e-40 7.18729021e-10] [-1.38567231e-39 -4.00009141e-39 -5.19745580e-09] [ 7.77160426e-40 2.24346891e-39 2.91501601e-09] [ 3.22492277e-30 -2.79286503e-30 6.21431656e-09] [ 1.66850410e-39 4.81655646e-39 6.25831681e-09] [-2.01557673e-31 -7.34015542e-41 -9.53731538e-11] [ 1.80467199e-39 5.20963930e-39 6.76906281e-09] [ 6.44984553e-30 -5.58573008e-30 -8.53322890e-09] [ 3.22492276e-30 -2.79286504e-30 -1.87553068e-09] [-5.16810604e-41 -1.49190371e-40 -1.93848160e-10] [ 1.35783687e-39 3.91973740e-39 5.09304909e-09] [ 9.65820395e-42 2.78808332e-41 3.62265218e-11] [-2.37419995e-39 -6.85372491e-39 -8.90527957e-09] [ 1.70881882e-39 4.93293502e-39 6.40953146e-09] [-9.14007292e-41 -2.63851178e-40 -3.42830875e-10] [-2.60895404e-39 -7.53140160e-39 -9.78580811e-09] [-1.70328773e-39 -4.91696815e-39 -6.38878517e-09] [ 2.10420471e-40 6.07431579e-40 7.89256660e-10] [ 2.30491101e-39 6.65370496e-39 8.64538680e-09] [ 9.33712589e-40 2.69539607e-39 3.50222046e-09] [ 6.44984553e-30 -5.58573007e-30 5.50344820e-09] [-4.35607169e-40 -1.25748958e-39 -1.63389929e-09] [-3.07021543e-40 -8.86294853e-40 -1.15159327e-09] [-2.60885327e-39 -7.53111070e-39 -9.78543013e-09] [-2.40778286e-39 -6.95067042e-39 -9.03124420e-09] [ 3.59666916e-40 1.03826895e-39 1.34905842e-09]] stress = [-6.11567957e-12 -6.11567957e-12 1.47937207e-11 -3.80365355e-36 -1.31762424e-36 -6.84534681e-28] energy per atom = -6.3706351785707005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0