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 11:41:04 -265.836662 0.259036 BFGS: 1 11:41:04 -265.846427 0.246797 BFGS: 2 11:41:04 -265.859016 0.231017 BFGS: 3 11:41:04 -265.864708 0.222909 BFGS: 4 11:41:04 -265.874411 0.199429 BFGS: 5 11:41:05 -265.884216 0.207310 BFGS: 6 11:41:05 -265.901218 0.315591 BFGS: 7 11:41:05 -265.917656 0.309952 BFGS: 8 11:41:05 -265.932120 0.198210 BFGS: 9 11:41:05 -265.936971 0.111628 BFGS: 10 11:41:05 -265.937787 0.066374 BFGS: 11 11:41:05 -265.938278 0.051065 BFGS: 12 11:41:05 -265.938605 0.046013 BFGS: 13 11:41:05 -265.938836 0.025885 BFGS: 14 11:41:05 -265.938922 0.020219 BFGS: 15 11:41:05 -265.938963 0.014356 BFGS: 16 11:41:05 -265.938990 0.009348 BFGS: 17 11:41:05 -265.939009 0.009271 BFGS: 18 11:41:05 -265.939021 0.007513 BFGS: 19 11:41:05 -265.939028 0.005479 BFGS: 20 11:41:05 -265.939033 0.004063 BFGS: 21 11:41:05 -265.939036 0.003818 BFGS: 22 11:41:06 -265.939038 0.003632 BFGS: 23 11:41:06 -265.939040 0.003216 BFGS: 24 11:41:06 -265.939042 0.002554 BFGS: 25 11:41:06 -265.939043 0.001905 BFGS: 26 11:41:06 -265.939043 0.002088 BFGS: 27 11:41:06 -265.939044 0.002011 BFGS: 28 11:41:06 -265.939045 0.001752 BFGS: 29 11:41:06 -265.939046 0.001776 BFGS: 30 11:41:06 -265.939047 0.001930 BFGS: 31 11:41:06 -265.939048 0.002108 BFGS: 32 11:41:06 -265.939049 0.001851 BFGS: 33 11:41:06 -265.939049 0.001645 BFGS: 34 11:41:06 -265.939050 0.000957 BFGS: 35 11:41:06 -265.939050 0.000732 BFGS: 36 11:41:06 -265.939050 0.000981 BFGS: 37 11:41:06 -265.939050 0.001581 BFGS: 38 11:41:06 -265.939051 0.002303 BFGS: 39 11:41:06 -265.939052 0.002502 BFGS: 40 11:41:06 -265.939052 0.001677 BFGS: 41 11:41:06 -265.939052 0.000589 BFGS: 42 11:41:06 -265.939052 0.000198 BFGS: 43 11:41:06 -265.939052 0.000081 BFGS: 44 11:41:06 -265.939052 0.000051 BFGS: 45 11:41:06 -265.939052 0.000051 BFGS: 46 11:41:06 -265.939052 0.000051 BFGS: 47 11:41:06 -265.939052 0.000051 BFGS: 48 11:41:06 -265.939052 0.000049 BFGS: 49 11:41:06 -265.939052 0.000058 BFGS: 50 11:41:06 -265.939052 0.000075 BFGS: 51 11:41:06 -265.939052 0.000072 BFGS: 52 11:41:06 -265.939052 0.000074 BFGS: 53 11:41:06 -265.939052 0.000058 BFGS: 54 11:41:06 -265.939052 0.000056 BFGS: 55 11:41:07 -265.939052 0.000054 BFGS: 56 11:41:07 -265.939052 0.000036 BFGS: 57 11:41:07 -265.939052 0.000022 BFGS: 58 11:41:07 -265.939052 0.000016 BFGS: 59 11:41:07 -265.939052 0.000015 BFGS: 60 11:41:07 -265.939052 0.000010 BFGS: 61 11:41:07 -265.939052 0.000008 BFGS: 62 11:41:07 -265.939052 0.000005 BFGS: 63 11:41:07 -265.939052 0.000004 BFGS: 64 11:41:07 -265.939052 0.000004 BFGS: 65 11:41:07 -265.939052 0.000003 BFGS: 66 11:41:07 -265.939052 0.000002 BFGS: 67 11:41:07 -265.939052 0.000001 BFGS: 68 11:41:07 -265.939052 0.000000 BFGS: 69 11:41:07 -265.939052 0.000000 BFGS: 70 11:41:07 -265.939052 0.000000 BFGS: 71 11:41:07 -265.939052 0.000000 BFGS: 72 11:41:07 -265.939052 0.000000 BFGS: 73 11:41:07 -265.939052 0.000000 BFGS: 74 11:41:07 -265.939052 0.000000 BFGS: 75 11:41:07 -265.939052 0.000000 BFGS: 76 11:41:07 -265.939052 0.000000 BFGS: 77 11:41:07 -265.939052 0.000000 BFGS: 78 11:41:07 -265.939052 0.000000 BFGS: 79 11:41:08 -265.939052 0.000000 BFGS: 80 11:41:08 -265.939052 0.000000 BFGS: 81 11:41:08 -265.939052 0.000000 BFGS: 82 11:41:08 -265.939052 0.000000 BFGS: 83 11:41:08 -265.939052 0.000000 BFGS: 84 11:41:08 -265.939052 0.000000 BFGS: 85 11:41:08 -265.939052 0.000000 BFGS: 86 11:41:08 -265.939052 0.000000 BFGS: 87 11:41:08 -265.939052 0.000000 BFGS: 88 11:41:08 -265.939052 0.000000 BFGS: 89 11:41:08 -265.939052 0.000000 BFGS: 90 11:41:08 -265.939052 0.000000 BFGS: 91 11:41:08 -265.939052 0.000000 BFGS: 92 11:41:08 -265.939052 0.000000 BFGS: 93 11:41:08 -265.939052 0.000000 BFGS: 94 11:41:08 -265.939052 0.000000 BFGS: 95 11:41:08 -265.939052 0.000000 BFGS: 96 11:41:08 -265.939052 0.000000 BFGS: 97 11:41:08 -265.939052 0.000000 BFGS: 98 11:41:08 -265.939052 0.000000 BFGS: 99 11:41:08 -265.939052 0.000000 BFGS: 100 11:41:08 -265.939052 0.000000 BFGS: 101 11:41:08 -265.939052 0.000000 BFGS: 102 11:41:08 -265.939052 0.000000 BFGS: 103 11:41:08 -265.939052 0.000000 BFGS: 104 11:41:09 -265.939052 0.000000 BFGS: 105 11:41:09 -265.939052 0.000000 BFGS: 106 11:41:09 -265.939052 0.000000 BFGS: 107 11:41:09 -265.939052 0.000000 BFGS: 108 11:41:09 -265.939052 0.000000 BFGS: 109 11:41:09 -265.939052 0.000000 BFGS: 110 11:41:09 -265.939052 0.000000 BFGS: 111 11:41:09 -265.939052 0.000000 BFGS: 112 11:41:09 -265.939052 0.000000 BFGS: 113 11:41:09 -265.939052 0.000000 BFGS: 114 11:41:09 -265.939052 0.000000 BFGS: 115 11:41:09 -265.939052 0.000000 BFGS: 116 11:41:09 -265.939052 0.000000 BFGS: 117 11:41:09 -265.939052 0.000000 BFGS: 118 11:41:09 -265.939052 0.000000 BFGS: 119 11:41:09 -265.939052 0.000000 BFGS: 120 11:41:09 -265.939052 0.000000 BFGS: 121 11:41:09 -265.939052 0.000000 BFGS: 122 11:41:09 -265.939052 0.000000 BFGS: 123 11:41:09 -265.939052 0.000000 BFGS: 124 11:41:09 -265.939052 0.000000 BFGS: 125 11:41:09 -265.939052 0.000000 BFGS: 126 11:41:09 -265.939052 0.000000 BFGS: 127 11:41:10 -265.939052 0.000000 BFGS: 128 11:41:10 -265.939052 0.000000 BFGS: 129 11:41:10 -265.939052 0.000000 BFGS: 130 11:41:10 -265.939052 0.000000 BFGS: 131 11:41:10 -265.939052 0.000000 BFGS: 132 11:41:10 -265.939052 0.000000 BFGS: 133 11:41:10 -265.939052 0.000000 BFGS: 134 11:41:10 -265.939052 0.000000 BFGS: 135 11:41:10 -265.939052 0.000000 BFGS: 136 11:41:10 -265.939052 0.000000 BFGS: 137 11:41:10 -265.939052 0.000000 BFGS: 138 11:41:10 -265.939052 0.000000 BFGS: 139 11:41:10 -265.939052 0.000000 BFGS: 140 11:41:10 -265.939052 0.000000 BFGS: 141 11:41:10 -265.939052 0.000000 BFGS: 142 11:41:10 -265.939052 0.000000 BFGS: 143 11:41:10 -265.939052 0.000000 BFGS: 144 11:41:10 -265.939052 0.000000 BFGS: 145 11:41:10 -265.939052 0.000000 BFGS: 146 11:41:10 -265.939052 0.000000 BFGS: 147 11:41:10 -265.939052 0.000000 BFGS: 148 11:41:10 -265.939052 0.000000 BFGS: 149 11:41:10 -265.939052 0.000000 BFGS: 150 11:41:10 -265.939052 0.000000 BFGS: 151 11:41:10 -265.939052 0.000000 BFGS: 152 11:41:10 -265.939052 0.000000 BFGS: 153 11:41:10 -265.939052 0.000000 BFGS: 154 11:41:10 -265.939052 0.000000 BFGS: 155 11:41:10 -265.939052 0.000000 BFGS: 156 11:41:10 -265.939052 0.000000 BFGS: 157 11:41:10 -265.939052 0.000000 BFGS: 158 11:41:10 -265.939052 0.000000 BFGS: 159 11:41:10 -265.939052 0.000000 BFGS: 160 11:41:10 -265.939052 0.000000 BFGS: 161 11:41:10 -265.939052 0.000000 BFGS: 162 11:41:10 -265.939052 0.000000 BFGS: 163 11:41:10 -265.939052 0.000000 BFGS: 164 11:41:10 -265.939052 0.000000 BFGS: 165 11:41:10 -265.939052 0.000000 BFGS: 166 11:41:10 -265.939052 0.000000 BFGS: 167 11:41:10 -265.939052 0.000000 BFGS: 168 11:41:10 -265.939052 0.000000 BFGS: 169 11:41:10 -265.939052 0.000000 BFGS: 170 11:41:10 -265.939052 0.000000 BFGS: 171 11:41:11 -265.939052 0.000000 BFGS: 172 11:41:11 -265.939052 0.000000 BFGS: 173 11:41:11 -265.939052 0.000000 BFGS: 174 11:41:11 -265.939052 0.000000 BFGS: 175 11:41:11 -265.939052 0.000000 BFGS: 176 11:41:11 -265.939052 0.000000 BFGS: 177 11:41:11 -265.939052 0.000000 BFGS: 178 11:41:11 -265.939052 0.000000 BFGS: 179 11:41:11 -265.939052 0.000000 BFGS: 180 11:41:11 -265.939052 0.000000 BFGS: 181 11:41:11 -265.939052 0.000000 BFGS: 182 11:41:11 -265.939052 0.000000 BFGS: 183 11:41:11 -265.939052 0.000000 BFGS: 184 11:41:11 -265.939052 0.000000 BFGS: 185 11:41:11 -265.939052 0.000000 BFGS: 186 11:41:11 -265.939052 0.000000 BFGS: 187 11:41:11 -265.939052 0.000000 BFGS: 188 11:41:11 -265.939052 0.000000 BFGS: 189 11:41:11 -265.939052 0.000000 BFGS: 190 11:41:11 -265.939052 0.000000 BFGS: 191 11:41:11 -265.939052 0.000000 Minimization converged after 191 steps. Maximum force component: 9.954931545763655e-09 eV/Angstrom Maximum stress component: 6.929845263084237e-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 = [[3.06118323e-41 0.00000000e+00 3.56971730e-02] [7.96053040e-36 0.00000000e+00 7.50003635e-01] [0.00000000e+00 2.28829567e-36 1.78530054e-01] [0.00000000e+00 9.63733559e-36 8.92866329e-01] [8.61873010e-36 0.00000000e+00 3.21362956e-01] [0.00000000e+00 8.13878214e-36 6.07027167e-01] [0.00000000e+00 8.49100905e-36 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] [4.52189078e-36 0.00000000e+00 9.05084700e-05] [0.00000000e+00 0.00000000e+00 7.14284290e-01] [0.00000000e+00 8.28784807e-36 5.71419765e-01] [4.14457581e-36 0.00000000e+00 8.57259337e-01] [0.00000000e+00 1.86504632e-36 1.42923414e-01] [0.00000000e+00 7.64865370e-36 4.28589192e-01] [0.00000000e+00 7.19090182e-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([[3.0774012300771694, 6.040572354313132e-19, 4.0230633955038944e-38], [-1.5387006150385847, 2.6651076428842932, 1.936412517385262e-37], [-5.446867117427956e-40, -3.732639291071301e-37, 52.835484414882735]]) forces = [[-8.09213840e-31 7.00799743e-31 -1.25372246e-09] [ 8.09213840e-31 -7.00799743e-31 8.07074585e-09] [-8.42765432e-50 -5.77531872e-47 8.17495982e-09] [ 1.96103394e-50 1.34386101e-47 -1.90223437e-09] [-5.16131772e-50 -3.53695746e-47 5.00656094e-09] [ 1.50260365e-50 1.02970704e-47 -1.45754964e-09] [ 6.06094792e-50 4.15345773e-47 -5.87921667e-09] [-7.83175545e-50 -5.36696003e-47 7.59692836e-09] [-3.23685536e-30 2.80319897e-30 -5.33083931e-09] [ 3.23018376e-50 2.21358637e-47 -3.13333004e-09] [ 4.92753448e-50 3.37675005e-47 -4.77978745e-09] [ 1.24686967e-50 8.54457178e-48 -1.20948357e-09] [-3.23685536e-30 2.80319897e-30 9.22847260e-09] [-2.64899917e-50 -1.81531111e-47 2.56957167e-09] [ 3.23685536e-30 -2.80319897e-30 1.32116240e-09] [-8.09213840e-31 7.00799743e-31 -7.75110282e-09] [-5.15756843e-50 -3.53438814e-47 5.00292408e-09] [ 3.23685536e-30 -2.80319897e-30 2.95728109e-10] [ 6.19228765e-50 4.24346247e-47 -6.00661831e-09] [ 3.23685536e-30 -2.80319897e-30 3.32240818e-09] [-8.09213840e-31 7.00799743e-31 8.17546453e-09] [ 5.85191126e-50 4.01020870e-47 -5.67644776e-09] [-6.39337616e-50 -4.38126478e-47 6.20167739e-09] [ 8.09213840e-31 -7.00799743e-31 -3.89280608e-09] [ 2.05687414e-50 1.40953856e-47 -1.99520089e-09] [-5.99933500e-50 -4.11123551e-47 5.81945114e-09] [ 4.23342559e-50 2.90108981e-47 -4.10649070e-09] [-7.42433008e-50 -5.08775881e-47 7.20171922e-09] [-2.20430131e-50 -1.51056772e-47 2.13820761e-09] [-3.23685536e-30 2.80319897e-30 -2.77109002e-09] [ 1.02626464e-49 7.03280552e-47 -9.95493155e-09] [ 1.49704988e-50 1.02590114e-47 -1.45216239e-09] [ 7.43840827e-50 5.09740634e-47 -7.21537530e-09] [-5.44583044e-50 -3.73192887e-47 5.28254285e-09] [ 1.09894239e-51 7.53085298e-49 -1.06599174e-10] [-8.09213840e-31 7.00799743e-31 -7.46877227e-10] [ 3.23685536e-30 -2.80319897e-30 6.54314825e-09] [ 8.09213840e-31 -7.00799743e-31 -1.74343939e-09] [ 7.51289191e-50 5.14844862e-47 -7.28762561e-09] [ 3.97525356e-50 2.72416920e-47 -3.85605969e-09] [-6.44197406e-50 -4.41456804e-47 6.24881813e-09] [ 8.96015346e-50 6.14023073e-47 -8.69149253e-09]] stress = [ 6.92984526e-11 6.92984526e-11 5.67077626e-12 1.18380741e-46 4.09228378e-47 -1.56051782e-26] energy per atom = -6.331882202144439 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0