element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:21:21 -149.533844 1.6759 BFGS: 1 14:21:21 -149.693331 1.6583 BFGS: 2 14:21:22 -149.990306 1.6222 BFGS: 3 14:21:22 -150.255653 1.5865 BFGS: 4 14:21:22 -150.498602 1.5512 BFGS: 5 14:21:22 -150.725142 1.5163 BFGS: 6 14:21:22 -150.939327 1.4817 BFGS: 7 14:21:22 -151.143980 1.4475 BFGS: 8 14:21:22 -151.341103 1.4136 BFGS: 9 14:21:22 -151.532139 1.3799 BFGS: 10 14:21:22 -151.718132 1.3465 BFGS: 11 14:21:22 -151.899842 1.3132 BFGS: 12 14:21:22 -152.077818 1.2801 BFGS: 13 14:21:22 -152.252456 1.2471 BFGS: 14 14:21:22 -152.424033 1.2143 BFGS: 15 14:21:22 -152.592737 1.1815 BFGS: 16 14:21:22 -152.758687 1.1488 BFGS: 17 14:21:22 -152.921945 1.1161 BFGS: 18 14:21:22 -153.082531 1.0835 BFGS: 19 14:21:22 -153.240430 1.0509 BFGS: 20 14:21:22 -153.395597 1.0183 BFGS: 21 14:21:22 -153.547966 0.9857 BFGS: 22 14:21:22 -153.697451 0.9531 BFGS: 23 14:21:22 -153.843950 0.9205 BFGS: 24 14:21:22 -153.987349 0.8878 BFGS: 25 14:21:22 -154.127523 0.8550 BFGS: 26 14:21:22 -154.264339 0.8222 BFGS: 27 14:21:22 -154.397655 0.7894 BFGS: 28 14:21:22 -154.527327 0.7564 BFGS: 29 14:21:22 -154.653202 0.7234 BFGS: 30 14:21:22 -154.775129 0.6902 BFGS: 31 14:21:22 -154.892948 0.6570 BFGS: 32 14:21:22 -155.006503 0.6236 BFGS: 33 14:21:22 -155.115632 0.5902 BFGS: 34 14:21:22 -155.220175 0.5566 BFGS: 35 14:21:22 -155.319969 0.5228 BFGS: 36 14:21:22 -155.414852 0.4890 BFGS: 37 14:21:23 -155.504660 0.4549 BFGS: 38 14:21:23 -155.589229 0.4208 BFGS: 39 14:21:23 -155.668395 0.3864 BFGS: 40 14:21:23 -155.741991 0.3519 BFGS: 41 14:21:23 -155.809850 0.3173 BFGS: 42 14:21:23 -155.871803 0.2825 BFGS: 43 14:21:23 -155.927674 0.2553 BFGS: 44 14:21:23 -155.977287 0.2296 BFGS: 45 14:21:23 -156.020456 0.2027 BFGS: 46 14:21:23 -156.056986 0.1743 BFGS: 47 14:21:23 -156.086666 0.1444 BFGS: 48 14:21:23 -156.109262 0.1128 BFGS: 49 14:21:23 -156.124496 0.0788 BFGS: 50 14:21:23 -156.132000 0.0412 BFGS: 51 14:21:23 -156.132833 0.0239 BFGS: 52 14:21:23 -156.133049 0.0185 BFGS: 53 14:21:23 -156.133596 0.0063 BFGS: 54 14:21:23 -156.133664 0.0017 BFGS: 55 14:21:23 -156.133671 0.0003 BFGS: 56 14:21:23 -156.133671 0.0002 BFGS: 57 14:21:23 -156.133671 0.0001 BFGS: 58 14:21:23 -156.133671 0.0000 BFGS: 59 14:21:23 -156.133671 0.0000 BFGS: 60 14:21:23 -156.133671 0.0000 BFGS: 61 14:21:23 -156.133671 0.0000 BFGS: 62 14:21:23 -156.133671 0.0000 BFGS: 63 14:21:23 -156.133671 0.0000 BFGS: 64 14:21:23 -156.133671 0.0000 BFGS: 65 14:21:23 -156.133671 0.0000 Minimization converged after 65 steps. Maximum force component: 3.926622631284077e-09 eV/Angstrom Maximum stress component: 1.516686776589796e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.41902130e-36 5.00000000e-01 7.50000000e-01] [6.83639887e-01 6.83639887e-01 6.83639887e-01] [3.16360113e-01 3.16360113e-01 6.83639887e-01] [3.16360113e-01 6.83639887e-01 3.16360113e-01] [6.83639887e-01 3.16360113e-01 3.16360113e-01] [1.83639887e-01 1.83639887e-01 8.16360113e-01] [8.16360113e-01 8.16360113e-01 8.16360113e-01] [1.83639887e-01 8.16360113e-01 1.83639887e-01] [8.16360113e-01 1.83639887e-01 1.83639887e-01] [3.16360113e-01 3.16360113e-01 3.16360113e-01] [6.83639887e-01 6.83639887e-01 3.16360113e-01] [6.83639887e-01 3.16360113e-01 6.83639887e-01] [3.16360113e-01 6.83639887e-01 6.83639887e-01] [8.16360113e-01 8.16360113e-01 1.83639887e-01] [1.83639887e-01 1.83639887e-01 1.83639887e-01] [8.16360113e-01 1.83639887e-01 8.16360113e-01] [1.83639887e-01 8.16360113e-01 8.16360113e-01] [0.00000000e+00 3.07388158e-01 1.17549180e-01] [0.00000000e+00 6.92611842e-01 1.17549180e-01] [1.77588394e-37 3.07388158e-01 8.82450820e-01] [4.85477256e-37 6.92611842e-01 8.82450820e-01] [1.17549180e-01 0.00000000e+00 3.07388158e-01] [1.17549180e-01 0.00000000e+00 6.92611842e-01] [8.82450820e-01 0.00000000e+00 3.07388158e-01] [8.82450820e-01 0.00000000e+00 6.92611842e-01] [3.07388158e-01 1.17549180e-01 7.46368324e-36] [6.92611842e-01 1.17549180e-01 0.00000000e+00] [3.07388158e-01 8.82450820e-01 0.00000000e+00] [6.92611842e-01 8.82450820e-01 0.00000000e+00] [8.07388158e-01 5.00000000e-01 3.82450820e-01] [1.92611842e-01 5.00000000e-01 3.82450820e-01] [8.07388158e-01 5.00000000e-01 6.17549180e-01] [1.92611842e-01 5.00000000e-01 6.17549180e-01] [5.00000000e-01 6.17549180e-01 1.92611842e-01] [5.00000000e-01 6.17549180e-01 8.07388158e-01] [5.00000000e-01 3.82450820e-01 1.92611842e-01] [5.00000000e-01 3.82450820e-01 8.07388158e-01] [6.17549180e-01 8.07388158e-01 5.00000000e-01] [6.17549180e-01 1.92611842e-01 5.00000000e-01] [3.82450820e-01 8.07388158e-01 5.00000000e-01] [3.82450820e-01 1.92611842e-01 5.00000000e-01]] cellpar = Cell([[9.676505638084162, -2.0896303582259728e-32, -1.2387461067423437e-33], [-2.498687080590073e-32, 9.676505638084162, -1.830566858585196e-18], [1.1454962653156532e-33, -1.830566858585201e-18, 9.676505638084162]]) forces = [[ 7.95147604e-32 -4.77088562e-31 -3.18059042e-31] [-3.91823506e-64 1.59029521e-31 1.59029521e-31] [-3.97573802e-32 -3.18059042e-31 -3.18059042e-31] [ 3.57816422e-31 3.18059042e-31 3.18059042e-31] [-1.59029521e-31 7.95147604e-32 -3.18059042e-31] [ 3.18059042e-31 2.38544281e-31 3.18059042e-31] [ 2.66835008e-09 2.66835008e-09 2.66835008e-09] [-2.66835008e-09 -2.66835008e-09 2.66835008e-09] [-2.66835008e-09 2.66835008e-09 -2.66835008e-09] [ 2.66835008e-09 -2.66835008e-09 -2.66835008e-09] [ 2.66835008e-09 2.66835008e-09 -2.66835008e-09] [-2.66835008e-09 -2.66835008e-09 -2.66835008e-09] [ 2.66835008e-09 -2.66835008e-09 2.66835008e-09] [-2.66835008e-09 2.66835008e-09 2.66835008e-09] [-2.66835008e-09 -2.66835008e-09 -2.66835008e-09] [ 2.66835008e-09 2.66835008e-09 -2.66835008e-09] [ 2.66835008e-09 -2.66835008e-09 2.66835008e-09] [-2.66835008e-09 2.66835008e-09 2.66835008e-09] [-2.66835008e-09 -2.66835008e-09 2.66835008e-09] [ 2.66835008e-09 2.66835008e-09 2.66835008e-09] [-2.66835008e-09 2.66835008e-09 -2.66835008e-09] [ 2.66835008e-09 -2.66835008e-09 -2.66835008e-09] [ 7.95147604e-32 -3.92662263e-09 2.74516380e-09] [-9.81443520e-42 3.92662263e-09 2.74516380e-09] [ 7.95147604e-32 -3.92662263e-09 -2.74516380e-09] [ 7.95147604e-32 3.92662263e-09 -2.74516380e-09] [ 2.74516380e-09 7.42903993e-28 -3.92662263e-09] [ 2.74516380e-09 -7.42824479e-28 3.92662263e-09] [-2.74516380e-09 7.42903993e-28 -3.92662263e-09] [-2.74516380e-09 -7.42744964e-28 3.92662263e-09] [-3.92662263e-09 2.74516380e-09 -5.19240792e-28] [ 3.92662263e-09 2.74516380e-09 -5.19320306e-28] [-3.92662263e-09 -2.74516380e-09 5.19399821e-28] [ 3.92662263e-09 -2.74516380e-09 5.19399821e-28] [-3.92662263e-09 5.19320306e-28 -2.74516380e-09] [ 3.92662263e-09 5.19161277e-28 -2.74516380e-09] [-3.92662263e-09 -5.19161277e-28 2.74516380e-09] [ 3.92662263e-09 -5.19320306e-28 2.74516380e-09] [-6.62378797e-42 2.74516380e-09 3.92662263e-09] [ 1.59029521e-31 2.74516380e-09 -3.92662263e-09] [-1.59029521e-31 -2.74516380e-09 3.92662263e-09] [ 6.62378797e-42 -2.74516380e-09 -3.92662263e-09] [ 2.74516380e-09 -3.92662263e-09 7.42983508e-28] [ 2.74516380e-09 3.92662263e-09 -7.42824479e-28] [-2.74516380e-09 -3.92662263e-09 7.42824479e-28] [-2.74516380e-09 3.92662263e-09 -7.42983508e-28]] stress = [ 1.51668678e-11 1.51668678e-11 1.51668678e-11 -2.86166810e-29 -2.63277259e-34 1.64906696e-52] energy per atom = -3.3942102456499423 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0