element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] 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', 'C', 'C', 'C', '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. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 11:53:17 -265.836662 0.259036 BFGS: 1 11:53:17 -265.846427 0.246797 BFGS: 2 11:53:17 -265.859016 0.231017 BFGS: 3 11:53:18 -265.864708 0.222909 BFGS: 4 11:53:18 -265.874411 0.199429 BFGS: 5 11:53:18 -265.884216 0.207310 BFGS: 6 11:53:18 -265.901218 0.315591 BFGS: 7 11:53:18 -265.917656 0.309952 BFGS: 8 11:53:18 -265.932120 0.198210 BFGS: 9 11:53:18 -265.936971 0.111628 BFGS: 10 11:53:18 -265.937787 0.066374 BFGS: 11 11:53:18 -265.938278 0.051065 BFGS: 12 11:53:18 -265.938605 0.046013 BFGS: 13 11:53:18 -265.938836 0.025885 BFGS: 14 11:53:18 -265.938922 0.020219 BFGS: 15 11:53:18 -265.938963 0.014356 BFGS: 16 11:53:18 -265.938990 0.009348 BFGS: 17 11:53:18 -265.939009 0.009271 BFGS: 18 11:53:18 -265.939021 0.007513 BFGS: 19 11:53:18 -265.939028 0.005479 BFGS: 20 11:53:18 -265.939033 0.004063 BFGS: 21 11:53:18 -265.939036 0.003818 BFGS: 22 11:53:18 -265.939038 0.003632 BFGS: 23 11:53:18 -265.939040 0.003216 BFGS: 24 11:53:18 -265.939042 0.002554 BFGS: 25 11:53:18 -265.939043 0.001905 BFGS: 26 11:53:18 -265.939043 0.002088 BFGS: 27 11:53:18 -265.939044 0.002011 BFGS: 28 11:53:18 -265.939045 0.001752 BFGS: 29 11:53:18 -265.939046 0.001776 BFGS: 30 11:53:18 -265.939047 0.001930 BFGS: 31 11:53:18 -265.939048 0.002108 BFGS: 32 11:53:18 -265.939049 0.001851 BFGS: 33 11:53:18 -265.939049 0.001645 BFGS: 34 11:53:18 -265.939050 0.000957 BFGS: 35 11:53:18 -265.939050 0.000732 BFGS: 36 11:53:18 -265.939050 0.000981 BFGS: 37 11:53:18 -265.939050 0.001581 BFGS: 38 11:53:18 -265.939051 0.002303 BFGS: 39 11:53:18 -265.939052 0.002502 BFGS: 40 11:53:18 -265.939052 0.001677 BFGS: 41 11:53:18 -265.939052 0.000589 BFGS: 42 11:53:19 -265.939052 0.000198 BFGS: 43 11:53:19 -265.939052 0.000081 BFGS: 44 11:53:19 -265.939052 0.000051 BFGS: 45 11:53:19 -265.939052 0.000051 BFGS: 46 11:53:19 -265.939052 0.000051 BFGS: 47 11:53:19 -265.939052 0.000051 BFGS: 48 11:53:19 -265.939052 0.000049 BFGS: 49 11:53:19 -265.939052 0.000058 BFGS: 50 11:53:19 -265.939052 0.000075 BFGS: 51 11:53:19 -265.939052 0.000072 BFGS: 52 11:53:19 -265.939052 0.000074 BFGS: 53 11:53:19 -265.939052 0.000058 BFGS: 54 11:53:19 -265.939052 0.000056 BFGS: 55 11:53:19 -265.939052 0.000054 BFGS: 56 11:53:19 -265.939052 0.000036 BFGS: 57 11:53:19 -265.939052 0.000022 BFGS: 58 11:53:19 -265.939052 0.000016 BFGS: 59 11:53:19 -265.939052 0.000015 BFGS: 60 11:53:19 -265.939052 0.000010 BFGS: 61 11:53:19 -265.939052 0.000008 BFGS: 62 11:53:20 -265.939052 0.000005 BFGS: 63 11:53:20 -265.939052 0.000004 BFGS: 64 11:53:20 -265.939052 0.000004 BFGS: 65 11:53:20 -265.939052 0.000003 BFGS: 66 11:53:20 -265.939052 0.000002 BFGS: 67 11:53:20 -265.939052 0.000001 BFGS: 68 11:53:20 -265.939052 0.000000 BFGS: 69 11:53:20 -265.939052 0.000000 BFGS: 70 11:53:20 -265.939052 0.000000 BFGS: 71 11:53:20 -265.939052 0.000000 BFGS: 72 11:53:20 -265.939052 0.000000 BFGS: 73 11:53:20 -265.939052 0.000000 BFGS: 74 11:53:20 -265.939052 0.000000 BFGS: 75 11:53:20 -265.939052 0.000000 BFGS: 76 11:53:20 -265.939052 0.000000 BFGS: 77 11:53:20 -265.939052 0.000000 BFGS: 78 11:53:20 -265.939052 0.000000 BFGS: 79 11:53:20 -265.939052 0.000000 BFGS: 80 11:53:20 -265.939052 0.000000 BFGS: 81 11:53:20 -265.939052 0.000000 BFGS: 82 11:53:20 -265.939052 0.000000 BFGS: 83 11:53:20 -265.939052 0.000000 BFGS: 84 11:53:20 -265.939052 0.000000 BFGS: 85 11:53:20 -265.939052 0.000000 BFGS: 86 11:53:21 -265.939052 0.000000 BFGS: 87 11:53:21 -265.939052 0.000000 BFGS: 88 11:53:21 -265.939052 0.000000 BFGS: 89 11:53:21 -265.939052 0.000000 BFGS: 90 11:53:21 -265.939052 0.000000 BFGS: 91 11:53:21 -265.939052 0.000000 BFGS: 92 11:53:21 -265.939052 0.000000 BFGS: 93 11:53:21 -265.939052 0.000000 BFGS: 94 11:53:21 -265.939052 0.000000 BFGS: 95 11:53:21 -265.939052 0.000000 BFGS: 96 11:53:21 -265.939052 0.000000 BFGS: 97 11:53:21 -265.939052 0.000000 BFGS: 98 11:53:21 -265.939052 0.000000 BFGS: 99 11:53:21 -265.939052 0.000000 BFGS: 100 11:53:21 -265.939052 0.000000 BFGS: 101 11:53:21 -265.939052 0.000000 BFGS: 102 11:53:21 -265.939052 0.000000 BFGS: 103 11:53:21 -265.939052 0.000000 BFGS: 104 11:53:21 -265.939052 0.000000 BFGS: 105 11:53:21 -265.939052 0.000000 BFGS: 106 11:53:21 -265.939052 0.000000 BFGS: 107 11:53:21 -265.939052 0.000000 BFGS: 108 11:53:21 -265.939052 0.000000 BFGS: 109 11:53:21 -265.939052 0.000000 BFGS: 110 11:53:21 -265.939052 0.000000 BFGS: 111 11:53:21 -265.939052 0.000000 BFGS: 112 11:53:21 -265.939052 0.000000 BFGS: 113 11:53:21 -265.939052 0.000000 BFGS: 114 11:53:21 -265.939052 0.000000 BFGS: 115 11:53:21 -265.939052 0.000000 BFGS: 116 11:53:21 -265.939052 0.000000 BFGS: 117 11:53:21 -265.939052 0.000000 BFGS: 118 11:53:21 -265.939052 0.000000 BFGS: 119 11:53:22 -265.939052 0.000000 BFGS: 120 11:53:22 -265.939052 0.000000 BFGS: 121 11:53:22 -265.939052 0.000000 BFGS: 122 11:53:22 -265.939052 0.000000 BFGS: 123 11:53:22 -265.939052 0.000000 BFGS: 124 11:53:22 -265.939052 0.000000 BFGS: 125 11:53:22 -265.939052 0.000000 BFGS: 126 11:53:22 -265.939052 0.000000 BFGS: 127 11:53:22 -265.939052 0.000000 BFGS: 128 11:53:22 -265.939052 0.000000 BFGS: 129 11:53:22 -265.939052 0.000000 BFGS: 130 11:53:22 -265.939052 0.000000 BFGS: 131 11:53:22 -265.939052 0.000000 BFGS: 132 11:53:22 -265.939052 0.000000 BFGS: 133 11:53:22 -265.939052 0.000000 BFGS: 134 11:53:22 -265.939052 0.000000 BFGS: 135 11:53:22 -265.939052 0.000000 BFGS: 136 11:53:22 -265.939052 0.000000 BFGS: 137 11:53:22 -265.939052 0.000000 BFGS: 138 11:53:22 -265.939052 0.000000 BFGS: 139 11:53:22 -265.939052 0.000000 BFGS: 140 11:53:22 -265.939052 0.000000 BFGS: 141 11:53:22 -265.939052 0.000000 BFGS: 142 11:53:22 -265.939052 0.000000 BFGS: 143 11:53:22 -265.939052 0.000000 BFGS: 144 11:53:22 -265.939052 0.000000 BFGS: 145 11:53:22 -265.939052 0.000000 BFGS: 146 11:53:22 -265.939052 0.000000 BFGS: 147 11:53:22 -265.939052 0.000000 BFGS: 148 11:53:23 -265.939052 0.000000 BFGS: 149 11:53:23 -265.939052 0.000000 BFGS: 150 11:53:23 -265.939052 0.000000 BFGS: 151 11:53:23 -265.939052 0.000000 BFGS: 152 11:53:23 -265.939052 0.000000 BFGS: 153 11:53:23 -265.939052 0.000000 BFGS: 154 11:53:23 -265.939052 0.000000 BFGS: 155 11:53:23 -265.939052 0.000000 BFGS: 156 11:53:23 -265.939052 0.000000 BFGS: 157 11:53:23 -265.939052 0.000000 BFGS: 158 11:53:23 -265.939052 0.000000 BFGS: 159 11:53:23 -265.939052 0.000000 BFGS: 160 11:53:23 -265.939052 0.000000 BFGS: 161 11:53:23 -265.939052 0.000000 BFGS: 162 11:53:23 -265.939052 0.000000 BFGS: 163 11:53:23 -265.939052 0.000000 BFGS: 164 11:53:23 -265.939052 0.000000 BFGS: 165 11:53:23 -265.939052 0.000000 BFGS: 166 11:53:23 -265.939052 0.000000 BFGS: 167 11:53:23 -265.939052 0.000000 BFGS: 168 11:53:23 -265.939052 0.000000 BFGS: 169 11:53:23 -265.939052 0.000000 BFGS: 170 11:53:23 -265.939052 0.000000 BFGS: 171 11:53:23 -265.939052 0.000000 BFGS: 172 11:53:23 -265.939052 0.000000 BFGS: 173 11:53:23 -265.939052 0.000000 BFGS: 174 11:53:23 -265.939052 0.000000 BFGS: 175 11:53:23 -265.939052 0.000000 BFGS: 176 11:53:23 -265.939052 0.000000 BFGS: 177 11:53:23 -265.939052 0.000000 BFGS: 178 11:53:23 -265.939052 0.000000 BFGS: 179 11:53:23 -265.939052 0.000000 BFGS: 180 11:53:23 -265.939052 0.000000 BFGS: 181 11:53:23 -265.939052 0.000000 BFGS: 182 11:53:23 -265.939052 0.000000 BFGS: 183 11:53:23 -265.939052 0.000000 BFGS: 184 11:53:23 -265.939052 0.000000 BFGS: 185 11:53:23 -265.939052 0.000000 BFGS: 186 11:53:23 -265.939052 0.000000 BFGS: 187 11:53:23 -265.939052 0.000000 BFGS: 188 11:53:23 -265.939052 0.000000 BFGS: 189 11:53:23 -265.939052 0.000000 BFGS: 190 11:53:23 -265.939052 0.000000 BFGS: 191 11:53:23 -265.939052 0.000000 Minimization converged after 191 steps. Maximum force component: 9.954931545763655e-09 eV/Angstrom Maximum stress component: 6.929967955397723e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.23159286e-40 7.51833957e-41 3.56971730e-02] [0.00000000e+00 2.65514809e-35 7.50003635e-01] [0.00000000e+00 6.50154503e-36 1.78530054e-01] [0.00000000e+00 5.32336829e-36 8.92866329e-01] [0.00000000e+00 1.79302297e-36 3.21362956e-01] [0.00000000e+00 1.57973548e-35 6.07027167e-01] [6.26017560e-36 0.00000000e+00 4.64195839e-01] [3.33333333e-01 6.66666667e-01 7.02334789e-01] [3.33333333e-01 6.66666667e-01 9.40458671e-01] [3.33333333e-01 6.66666667e-01 8.45407733e-01] [3.33333333e-01 6.66666667e-01 5.11789919e-01] [3.33333333e-01 6.66666667e-01 4.16737454e-01] [3.33333333e-01 6.66666667e-01 2.26124203e-01] [3.33333333e-01 6.66666667e-01 1.31071654e-01] [6.66666667e-01 3.33333333e-01 8.32913069e-02] [6.66666667e-01 3.33333333e-01 9.88238866e-01] [6.66666667e-01 3.33333333e-01 7.97673694e-01] [6.66666667e-01 3.33333333e-01 6.54620662e-01] [6.66666667e-01 3.33333333e-01 5.59570084e-01] [6.66666667e-01 3.33333333e-01 3.68957104e-01] [6.66666667e-01 3.33333333e-01 2.73904555e-01] [1.22841736e-36 3.93723899e-37 9.05084700e-05] [1.91146033e-36 0.00000000e+00 7.14284290e-01] [0.00000000e+00 3.99719932e-36 5.71419765e-01] [2.66439121e-37 1.39393085e-36 8.57259337e-01] [0.00000000e+00 5.98455880e-36 1.42923414e-01] [0.00000000e+00 4.00402052e-36 4.28589192e-01] [0.00000000e+00 8.51196038e-36 2.85756316e-01] [3.33333333e-01 6.66666667e-01 6.66620936e-01] [3.33333333e-01 6.66666667e-01 8.09672507e-01] [3.33333333e-01 6.66666667e-01 4.76032338e-01] [3.33333333e-01 6.66666667e-01 9.53427649e-02] [3.33333333e-01 6.66666667e-01 9.04700777e-01] [3.33333333e-01 6.66666667e-01 1.90366670e-01] [3.33333333e-01 6.66666667e-01 3.81008562e-01] [6.66666667e-01 3.33333333e-01 3.33199571e-01] [6.66666667e-01 3.33333333e-01 2.38175667e-01] [6.66666667e-01 3.33333333e-01 4.75337677e-02] [6.66666667e-01 3.33333333e-01 5.23841132e-01] [6.66666667e-01 3.33333333e-01 6.18863004e-01] [6.66666667e-01 3.33333333e-01 7.61953861e-01] [6.66666667e-01 3.33333333e-01 9.52509907e-01]] cellpar = Cell([[3.0774012300771703, 5.682329102578859e-19, -6.167427254195613e-29], [-1.5387006150385851, 2.665107642884296, -1.2334854516467692e-28], [5.109308023995246e-30, 1.4749301627891908e-29, 52.835484414882686]]) forces = [[-1.21250098e-40 -3.50018881e-40 -1.25385036e-09] [ 7.80504425e-40 2.25312217e-39 8.07121614e-09] [ 7.90545815e-40 2.28210917e-39 8.17505441e-09] [-1.83924906e-40 -5.30945463e-40 -1.90197214e-09] [ 4.84154904e-40 1.39763480e-39 5.00665820e-09] [-1.40944060e-40 -4.06870450e-40 -1.45750612e-09] [-5.68546978e-40 -1.64125373e-39 -5.87935878e-09] [ 7.34691111e-40 2.12087053e-39 7.59745949e-09] [-5.15519633e-40 -1.48817698e-39 -5.33100165e-09] [-3.02988554e-40 -8.74652605e-40 -3.13321236e-09] [-4.62222594e-40 -1.33432168e-39 -4.77985562e-09] [-1.16941363e-40 -3.37580632e-40 -1.20929361e-09] [ 8.92406943e-40 2.57615691e-39 9.22840293e-09] [ 2.48476427e-40 7.17289650e-40 2.56950106e-09] [ 1.27760014e-40 3.68811389e-40 1.32116956e-09] [-7.49484509e-40 -2.16357539e-39 -7.75043840e-09] [ 6.47371072e-30 -5.60639794e-30 5.00195629e-09] [ 2.85094393e-41 8.22996611e-41 2.94816838e-10] [-5.80846814e-40 -1.67676030e-39 -6.00655170e-09] [ 3.21270912e-40 9.27429225e-40 3.32227068e-09] [ 7.90587450e-40 2.28222936e-39 8.17548496e-09] [-5.48957629e-40 -1.58470415e-39 -5.67678482e-09] [ 5.99661124e-40 1.73107254e-39 6.20111096e-09] [-3.76454797e-40 -1.08673138e-39 -3.89292865e-09] [-1.92980566e-40 -5.57086902e-40 -1.99561695e-09] [ 5.62757556e-40 1.62454111e-39 5.81949022e-09] [-3.97116812e-40 -1.14637748e-39 -4.10659506e-09] [ 6.96417000e-40 2.01038269e-39 7.20166593e-09] [ 2.06806438e-40 5.96998754e-40 2.13859064e-09] [-2.67909114e-40 -7.73386987e-40 -2.77045498e-09] [-9.62663865e-40 -2.77897117e-39 -9.95493155e-09] [-1.40425496e-40 -4.05373484e-40 -1.45214363e-09] [-6.97721468e-40 -2.01414836e-39 -7.21515547e-09] [ 5.10828062e-40 1.47463358e-39 5.28248600e-09] [-1.03021164e-41 -2.97396480e-41 -1.06534448e-10] [-7.22206404e-41 -2.08483028e-40 -7.46835482e-10] [ 6.32739290e-40 1.82656097e-39 6.54317311e-09] [-1.68596780e-40 -4.86696975e-40 -1.74346360e-09] [-7.04731273e-40 -2.03438392e-39 -7.28764404e-09] [-3.72841949e-40 -1.07630198e-39 -3.85556809e-09] [ 6.04287675e-40 1.74442824e-39 6.24895424e-09] [-8.40515691e-40 -2.42635977e-39 -8.69179417e-09]] stress = [ 6.92996796e-11 6.92996796e-11 5.67753104e-12 -9.33885348e-34 -6.31815513e-38 2.85292791e-27] energy per atom = -6.331882202144447 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0