element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:35:47 -470.801704 1.791739 BFGS: 1 17:35:48 -471.547323 1.032065 BFGS: 2 17:35:50 -472.467343 0.530518 BFGS: 3 17:35:51 -472.694884 0.738824 BFGS: 4 17:35:52 -472.935215 0.619557 BFGS: 5 17:35:52 -473.092427 0.356075 BFGS: 6 17:35:55 -473.249983 0.361251 BFGS: 7 17:35:55 -473.343096 0.367760 BFGS: 8 17:35:55 -473.453738 0.271680 BFGS: 9 17:35:55 -473.499233 0.185931 BFGS: 10 17:35:55 -473.533681 0.173147 BFGS: 11 17:35:56 -473.563662 0.170065 BFGS: 12 17:35:56 -473.589785 0.148944 BFGS: 13 17:35:56 -473.605672 0.114098 BFGS: 14 17:35:57 -473.616211 0.090543 BFGS: 15 17:35:57 -473.624426 0.092387 BFGS: 16 17:35:59 -473.630838 0.093831 BFGS: 17 17:35:59 -473.635121 0.094399 BFGS: 18 17:35:59 -473.638151 0.094212 BFGS: 19 17:36:00 -473.640767 0.093540 BFGS: 20 17:36:00 -473.643436 0.092532 BFGS: 21 17:36:00 -473.646565 0.091180 BFGS: 22 17:36:00 -473.650572 0.095710 BFGS: 23 17:36:01 -473.655224 0.095505 BFGS: 24 17:36:01 -473.659304 0.084033 BFGS: 25 17:36:01 -473.662056 0.081675 BFGS: 26 17:36:02 -473.664046 0.079398 BFGS: 27 17:36:02 -473.666130 0.076177 BFGS: 28 17:36:02 -473.668712 0.071011 BFGS: 29 17:36:03 -473.671644 0.075258 BFGS: 30 17:36:03 -473.674639 0.073970 BFGS: 31 17:36:04 -473.677673 0.071656 BFGS: 32 17:36:04 -473.680980 0.074115 BFGS: 33 17:36:05 -473.684743 0.057388 BFGS: 34 17:36:06 -473.688898 0.063512 BFGS: 35 17:36:06 -473.692937 0.063407 BFGS: 36 17:36:06 -473.696089 0.064468 BFGS: 37 17:36:06 -473.698075 0.065057 BFGS: 38 17:36:06 -473.699220 0.065805 BFGS: 39 17:36:06 -473.699915 0.066681 BFGS: 40 17:36:07 -473.700385 0.067331 BFGS: 41 17:36:07 -473.700754 0.067460 BFGS: 42 17:36:07 -473.701156 0.066958 BFGS: 43 17:36:07 -473.701753 0.065537 BFGS: 44 17:36:08 -473.702665 0.062774 BFGS: 45 17:36:08 -473.703816 0.058838 BFGS: 46 17:36:08 -473.704885 0.055048 BFGS: 47 17:36:09 -473.705690 0.052433 BFGS: 48 17:36:09 -473.706388 0.050312 BFGS: 49 17:36:10 -473.707225 0.047228 BFGS: 50 17:36:10 -473.708324 0.044259 BFGS: 51 17:36:10 -473.709710 0.056972 BFGS: 52 17:36:10 -473.711121 0.052315 BFGS: 53 17:36:11 -473.712475 0.038083 BFGS: 54 17:36:11 -473.713434 0.032109 BFGS: 55 17:36:12 -473.713731 0.015656 BFGS: 56 17:36:12 -473.713847 0.008054 BFGS: 57 17:36:13 -473.713898 0.009992 BFGS: 58 17:36:13 -473.713973 0.011297 BFGS: 59 17:36:14 -473.714059 0.009957 BFGS: 60 17:36:14 -473.714152 0.010172 BFGS: 61 17:36:14 -473.714226 0.006862 BFGS: 62 17:36:15 -473.714268 0.004537 BFGS: 63 17:36:16 -473.714285 0.002510 BFGS: 64 17:36:16 -473.714288 0.001290 BFGS: 65 17:36:17 -473.714289 0.000398 BFGS: 66 17:36:18 -473.714289 0.000210 BFGS: 67 17:36:19 -473.714289 0.000086 BFGS: 68 17:36:19 -473.714289 0.000055 BFGS: 69 17:36:20 -473.714289 0.000022 BFGS: 70 17:36:20 -473.714289 0.000009 BFGS: 71 17:36:20 -473.714289 0.000003 BFGS: 72 17:36:21 -473.714289 0.000002 BFGS: 73 17:36:22 -473.714289 0.000001 BFGS: 74 17:36:22 -473.714289 0.000000 BFGS: 75 17:36:23 -473.714289 0.000000 BFGS: 76 17:36:23 -473.714289 0.000000 BFGS: 77 17:36:24 -473.714289 0.000000 BFGS: 78 17:36:24 -473.714289 0.000000 BFGS: 79 17:36:25 -473.714289 0.000000 Minimization converged after 79 steps. Maximum force component: 6.332171783012683e-09 eV/Angstrom Maximum stress component: 1.953175623874079e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.42112308e-33 0.00000000e+00 2.00290865e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.90709990e-01 9.47660977e-01] [8.39752378e-33 8.09290010e-01 9.47660977e-01] [3.09290010e-01 5.00000000e-01 4.47660977e-01] [6.90709990e-01 5.00000000e-01 4.47660977e-01] [5.00000000e-01 6.90709990e-01 5.52339023e-01] [5.00000000e-01 3.09290010e-01 5.52339023e-01] [1.90709990e-01 8.48196715e-34 5.23390231e-02] [8.09290010e-01 1.81171006e-32 5.23390231e-02] [4.10385187e-33 1.23960658e-01 8.55101710e-01] [0.00000000e+00 8.76039342e-01 8.55101710e-01] [3.76039342e-01 5.00000000e-01 3.55101710e-01] [6.23960658e-01 5.00000000e-01 3.55101710e-01] [5.00000000e-01 6.23960658e-01 6.44898290e-01] [5.00000000e-01 3.76039342e-01 6.44898290e-01] [1.23960658e-01 5.71818010e-35 1.44898290e-01] [8.76039342e-01 1.29612082e-33 1.44898290e-01] [2.90304441e-33 3.80226848e-01 5.23997524e-01] [0.00000000e+00 6.19773152e-01 5.23997524e-01] [1.19773152e-01 5.00000000e-01 2.39975244e-02] [8.80226848e-01 5.00000000e-01 2.39975244e-02] [5.00000000e-01 8.80226848e-01 9.76002476e-01] [5.00000000e-01 1.19773152e-01 9.76002476e-01] [3.80226848e-01 0.00000000e+00 4.76002476e-01] [6.19773152e-01 0.00000000e+00 4.76002476e-01] [2.08162617e-34 2.38473253e-01 6.03062098e-01] [4.96804365e-34 7.61526747e-01 6.03062098e-01] [2.61526747e-01 5.00000000e-01 1.03062098e-01] [7.38473253e-01 5.00000000e-01 1.03062098e-01] [5.00000000e-01 7.38473253e-01 8.96937902e-01] [5.00000000e-01 2.61526747e-01 8.96937902e-01] [2.38473253e-01 5.64193770e-33 3.96937902e-01] [7.61526747e-01 9.98775458e-33 3.96937902e-01] [0.00000000e+00 3.79729050e-01 6.79591949e-01] [2.57205354e-33 6.20270950e-01 6.79591949e-01] [1.20270950e-01 5.00000000e-01 1.79591949e-01] [8.79729050e-01 5.00000000e-01 1.79591949e-01] [5.00000000e-01 8.79729050e-01 8.20408051e-01] [5.00000000e-01 1.20270950e-01 8.20408051e-01] [3.79729050e-01 0.00000000e+00 3.20408051e-01] [6.20270950e-01 1.04452090e-32 3.20408051e-01] [1.83125713e-01 3.15027600e-01 4.71696140e-01] [8.16874287e-01 6.84972400e-01 4.71696140e-01] [1.84972400e-01 6.83125713e-01 9.71696140e-01] [8.15027600e-01 3.16874287e-01 9.71696140e-01] [3.16874287e-01 8.15027600e-01 2.83038604e-02] [6.83125713e-01 1.84972400e-01 2.83038604e-02] [3.15027600e-01 1.83125713e-01 5.28303860e-01] [6.84972400e-01 8.16874287e-01 5.28303860e-01] [3.16874287e-01 1.84972400e-01 2.83038604e-02] [6.83125713e-01 8.15027600e-01 2.83038604e-02] [3.15027600e-01 8.16874287e-01 5.28303860e-01] [6.84972400e-01 1.83125713e-01 5.28303860e-01] [1.83125713e-01 6.84972400e-01 4.71696140e-01] [8.16874287e-01 3.15027600e-01 4.71696140e-01] [1.84972400e-01 3.16874287e-01 9.71696140e-01] [8.15027600e-01 6.83125713e-01 9.71696140e-01] [2.04596910e-01 1.20338209e-01 6.09516388e-01] [7.95403090e-01 8.79661791e-01 6.09516388e-01] [3.79661791e-01 7.04596910e-01 1.09516388e-01] [6.20338209e-01 2.95403090e-01 1.09516388e-01] [2.95403090e-01 6.20338209e-01 8.90483612e-01] [7.04596910e-01 3.79661791e-01 8.90483612e-01] [1.20338209e-01 2.04596910e-01 3.90483612e-01] [8.79661791e-01 7.95403090e-01 3.90483612e-01] [2.95403090e-01 3.79661791e-01 8.90483612e-01] [7.04596910e-01 6.20338209e-01 8.90483612e-01] [1.20338209e-01 7.95403090e-01 3.90483612e-01] [8.79661791e-01 2.04596910e-01 3.90483612e-01] [2.04596910e-01 8.79661791e-01 6.09516388e-01] [7.95403090e-01 1.20338209e-01 6.09516388e-01] [3.79661791e-01 2.95403090e-01 1.09516388e-01] [6.20338209e-01 7.04596910e-01 1.09516388e-01] [3.30210113e-01 2.28748804e-01 6.80158169e-01] [6.69789887e-01 7.71251196e-01 6.80158169e-01] [2.71251196e-01 8.30210113e-01 1.80158169e-01] [7.28748804e-01 1.69789887e-01 1.80158169e-01] [1.69789887e-01 7.28748804e-01 8.19841831e-01] [8.30210113e-01 2.71251196e-01 8.19841831e-01] [2.28748804e-01 3.30210113e-01 3.19841831e-01] [7.71251196e-01 6.69789887e-01 3.19841831e-01] [1.69789887e-01 2.71251196e-01 8.19841831e-01] [8.30210113e-01 7.28748804e-01 8.19841831e-01] [2.28748804e-01 6.69789887e-01 3.19841831e-01] [7.71251196e-01 3.30210113e-01 3.19841831e-01] [3.30210113e-01 7.71251196e-01 6.80158169e-01] [6.69789887e-01 2.28748804e-01 6.80158169e-01] [2.71251196e-01 1.69789887e-01 1.80158169e-01] [7.28748804e-01 8.30210113e-01 1.80158169e-01] [1.95506047e-01 3.79934482e-01 7.31988563e-01] [8.04493953e-01 6.20065518e-01 7.31988563e-01] [1.20065518e-01 6.95506047e-01 2.31988563e-01] [8.79934482e-01 3.04493953e-01 2.31988563e-01] [3.04493953e-01 8.79934482e-01 7.68011437e-01] [6.95506047e-01 1.20065518e-01 7.68011437e-01] [3.79934482e-01 1.95506047e-01 2.68011437e-01] [6.20065518e-01 8.04493953e-01 2.68011437e-01] [3.04493953e-01 1.20065518e-01 7.68011437e-01] [6.95506047e-01 8.79934482e-01 7.68011437e-01] [3.79934482e-01 8.04493953e-01 2.68011437e-01] [6.20065518e-01 1.95506047e-01 2.68011437e-01] [1.95506047e-01 6.20065518e-01 7.31988563e-01] [8.04493953e-01 3.79934482e-01 7.31988563e-01] [1.20065518e-01 3.04493953e-01 2.31988563e-01] [8.79934482e-01 6.95506047e-01 2.31988563e-01]] cellpar = Cell([[10.104245981101185, -2.493938916286685e-37, -2.7099852690706793e-39], [5.429340836163472e-37, 10.104245981101197, 4.6746100257313026e-18], [-6.019333402210774e-37, 1.1268175095706514e-17, 24.410333426383456]]) forces = [[ 4.04769454e-31 2.49088895e-31 1.15238034e-49] [ 4.98177789e-31 -1.22960682e-68 -1.33612590e-70] [-3.72819641e-47 6.57597198e-10 2.94484509e-09] [-4.98177789e-31 -6.57597198e-10 2.94484509e-09] [-6.57597198e-10 1.35938455e-27 2.94484509e-09] [ 6.57597198e-10 1.35938455e-27 2.94484509e-09] [-7.47266684e-31 6.57597198e-10 -2.94484509e-09] [-4.98177789e-31 -6.57597198e-10 -2.94484509e-09] [ 6.57597198e-10 -1.35988273e-27 -2.94484509e-09] [-6.57597198e-10 -1.35888637e-27 -2.94484509e-09] [ 1.24544447e-31 6.95381477e-10 -2.60257330e-09] [-2.49088895e-31 -6.95381477e-10 -2.60257330e-09] [-6.95381477e-10 -1.20138677e-27 -2.60257330e-09] [ 6.95381477e-10 -1.20138677e-27 -2.60257330e-09] [-3.42497230e-31 6.95381477e-10 2.60257330e-09] [-2.49088895e-31 -6.95381477e-10 2.60257330e-09] [ 6.95381477e-10 1.20148018e-27 2.60257330e-09] [-6.95381477e-10 1.20140623e-27 2.60257330e-09] [ 1.86816671e-31 -9.94592229e-10 9.96158885e-10] [-1.24544447e-31 9.94592229e-10 9.96158885e-10] [ 9.94592229e-10 4.59841844e-28 9.96158885e-10] [-9.94592229e-10 4.59468211e-28 9.96158885e-10] [-2.88784453e-47 -9.94592229e-10 -9.96158885e-10] [ 7.80069217e-47 9.94592229e-10 -9.96158885e-10] [-9.94592229e-10 -4.59841844e-28 -9.96158885e-10] [ 9.94592229e-10 -4.59841844e-28 -9.96158885e-10] [ 8.77762423e-47 3.16067863e-10 -2.87087925e-09] [ 5.38095285e-47 -3.16067863e-10 -2.87087925e-09] [-3.16067863e-10 -1.32511627e-27 -2.87087925e-09] [ 3.16067863e-10 -1.32511627e-27 -2.87087925e-09] [-5.38095285e-47 3.16067863e-10 2.87087925e-09] [-8.77762423e-47 -3.16067863e-10 2.87087925e-09] [ 3.16067863e-10 1.32517854e-27 2.87087925e-09] [-3.16067863e-10 1.32511627e-27 2.87087925e-09] [ 1.24544447e-31 2.30553608e-09 1.77953017e-09] [-1.55680559e-31 -2.30553608e-09 1.77953017e-09] [-2.30553608e-09 8.22142742e-28 1.77953017e-09] [ 2.30553608e-09 8.21333203e-28 1.77953017e-09] [ 1.67765327e-46 2.30553608e-09 -1.77953017e-09] [-8.00026149e-47 -2.30553608e-09 -1.77953017e-09] [ 2.30553608e-09 -8.20959569e-28 -1.77953017e-09] [-2.30553608e-09 -8.21457747e-28 -1.77953017e-09] [ 2.73144412e-09 -1.08984009e-10 2.07960672e-09] [-2.73144412e-09 1.08984009e-10 2.07960672e-09] [ 1.08984009e-10 2.73144412e-09 2.07960672e-09] [-1.08984009e-10 -2.73144412e-09 2.07960672e-09] [-2.73144412e-09 -1.08984009e-10 -2.07960672e-09] [ 2.73144412e-09 1.08984009e-10 -2.07960672e-09] [-1.08984009e-10 2.73144412e-09 -2.07960672e-09] [ 1.08984009e-10 -2.73144412e-09 -2.07960672e-09] [-2.73144412e-09 1.08984009e-10 -2.07960672e-09] [ 2.73144412e-09 -1.08984009e-10 -2.07960672e-09] [-1.08984009e-10 -2.73144412e-09 -2.07960672e-09] [ 1.08984009e-10 2.73144412e-09 -2.07960672e-09] [ 2.73144412e-09 1.08984009e-10 2.07960672e-09] [-2.73144412e-09 -1.08984009e-10 2.07960672e-09] [ 1.08984009e-10 -2.73144412e-09 2.07960672e-09] [-1.08984009e-10 2.73144412e-09 2.07960672e-09] [-1.95976268e-09 -6.33217178e-09 1.25948305e-11] [ 1.95976268e-09 6.33217178e-09 1.25948305e-11] [ 6.33217178e-09 -1.95976268e-09 1.25948305e-11] [-6.33217178e-09 1.95976268e-09 1.25948305e-11] [ 1.95976268e-09 -6.33217178e-09 -1.25948305e-11] [-1.95976268e-09 6.33217178e-09 -1.25948305e-11] [-6.33217178e-09 -1.95976268e-09 -1.25948305e-11] [ 6.33217178e-09 1.95976268e-09 -1.25948305e-11] [ 1.95976268e-09 6.33217178e-09 -1.25948305e-11] [-1.95976268e-09 -6.33217178e-09 -1.25948305e-11] [-6.33217178e-09 1.95976268e-09 -1.25948305e-11] [ 6.33217178e-09 -1.95976268e-09 -1.25948305e-11] [-1.95976268e-09 6.33217178e-09 1.25948305e-11] [ 1.95976268e-09 -6.33217178e-09 1.25948305e-11] [ 6.33217178e-09 1.95976268e-09 1.25948305e-11] [-6.33217178e-09 -1.95976268e-09 1.25948305e-11] [ 1.88283559e-09 1.68589673e-09 1.89095815e-09] [-1.88283559e-09 -1.68589673e-09 1.89095815e-09] [-1.68589673e-09 1.88283559e-09 1.89095815e-09] [ 1.68589673e-09 -1.88283559e-09 1.89095815e-09] [-1.88283559e-09 1.68589673e-09 -1.89095815e-09] [ 1.88283559e-09 -1.68589673e-09 -1.89095815e-09] [ 1.68589673e-09 1.88283559e-09 -1.89095815e-09] [-1.68589673e-09 -1.88283559e-09 -1.89095815e-09] [-1.88283559e-09 -1.68589673e-09 -1.89095815e-09] [ 1.88283559e-09 1.68589673e-09 -1.89095815e-09] [ 1.68589673e-09 -1.88283559e-09 -1.89095815e-09] [-1.68589673e-09 1.88283559e-09 -1.89095815e-09] [ 1.88283559e-09 -1.68589673e-09 1.89095815e-09] [-1.88283559e-09 1.68589673e-09 1.89095815e-09] [-1.68589673e-09 -1.88283559e-09 1.89095815e-09] [ 1.68589673e-09 1.88283559e-09 1.89095815e-09] [-7.59464362e-11 -1.08295706e-10 2.95464396e-11] [ 7.59464362e-11 1.08295706e-10 2.95464396e-11] [ 1.08295706e-10 -7.59464362e-11 2.95464396e-11] [-1.08295706e-10 7.59464362e-11 2.95464396e-11] [ 7.59464362e-11 -1.08295706e-10 -2.95464396e-11] [-7.59464362e-11 1.08295706e-10 -2.95464396e-11] [-1.08295706e-10 -7.59464362e-11 -2.95464396e-11] [ 1.08295706e-10 7.59464362e-11 -2.95464396e-11] [ 7.59464362e-11 1.08295706e-10 -2.95464396e-11] [-7.59464362e-11 -1.08295706e-10 -2.95464396e-11] [-1.08295706e-10 7.59464362e-11 -2.95464396e-11] [ 1.08295706e-10 -7.59464362e-11 -2.95464396e-11] [-7.59464362e-11 1.08295706e-10 2.95464396e-11] [ 7.59464362e-11 -1.08295706e-10 2.95464396e-11] [ 1.08295706e-10 7.59464362e-11 2.95464396e-11] [-1.08295706e-10 -7.59464362e-11 2.95464396e-11]] stress = [ 1.95317562e-11 1.95317562e-11 -1.74751454e-11 1.25545957e-26 2.99661592e-48 -2.10989425e-63] energy per atom = -4.469002728050883 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0