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 17:22:50 -470.801704 1.7917 BFGS: 1 17:22:50 -471.547323 1.0321 BFGS: 2 17:22:50 -472.467343 0.5305 BFGS: 3 17:22:50 -472.694884 0.7388 BFGS: 4 17:22:50 -472.935215 0.6196 BFGS: 5 17:22:50 -473.092427 0.3561 BFGS: 6 17:22:50 -473.249983 0.3613 BFGS: 7 17:22:50 -473.343096 0.3678 BFGS: 8 17:22:50 -473.453738 0.2717 BFGS: 9 17:22:50 -473.499233 0.1859 BFGS: 10 17:22:50 -473.533681 0.1731 BFGS: 11 17:22:50 -473.563662 0.1701 BFGS: 12 17:22:50 -473.589785 0.1489 BFGS: 13 17:22:50 -473.605672 0.1141 BFGS: 14 17:22:50 -473.616211 0.0905 BFGS: 15 17:22:50 -473.624426 0.0924 BFGS: 16 17:22:50 -473.630838 0.0938 BFGS: 17 17:22:50 -473.635121 0.0944 BFGS: 18 17:22:50 -473.638151 0.0942 BFGS: 19 17:22:50 -473.640767 0.0935 BFGS: 20 17:22:50 -473.643436 0.0925 BFGS: 21 17:22:50 -473.646565 0.0912 BFGS: 22 17:22:50 -473.650572 0.0957 BFGS: 23 17:22:50 -473.655224 0.0955 BFGS: 24 17:22:50 -473.659304 0.0840 BFGS: 25 17:22:50 -473.662056 0.0817 BFGS: 26 17:22:50 -473.664046 0.0794 BFGS: 27 17:22:50 -473.666130 0.0762 BFGS: 28 17:22:50 -473.668712 0.0710 BFGS: 29 17:22:50 -473.671644 0.0753 BFGS: 30 17:22:50 -473.674639 0.0740 BFGS: 31 17:22:50 -473.677673 0.0717 BFGS: 32 17:22:50 -473.680980 0.0741 BFGS: 33 17:22:51 -473.684743 0.0574 BFGS: 34 17:22:51 -473.688898 0.0635 BFGS: 35 17:22:51 -473.692937 0.0634 BFGS: 36 17:22:51 -473.696089 0.0645 BFGS: 37 17:22:51 -473.698075 0.0651 BFGS: 38 17:22:51 -473.699220 0.0658 BFGS: 39 17:22:51 -473.699915 0.0667 BFGS: 40 17:22:51 -473.700385 0.0673 BFGS: 41 17:22:51 -473.700754 0.0675 BFGS: 42 17:22:51 -473.701156 0.0670 BFGS: 43 17:22:51 -473.701753 0.0655 BFGS: 44 17:22:51 -473.702665 0.0628 BFGS: 45 17:22:51 -473.703816 0.0588 BFGS: 46 17:22:51 -473.704885 0.0550 BFGS: 47 17:22:51 -473.705690 0.0524 BFGS: 48 17:22:51 -473.706388 0.0503 BFGS: 49 17:22:51 -473.707225 0.0472 BFGS: 50 17:22:51 -473.708324 0.0443 BFGS: 51 17:22:51 -473.709710 0.0570 BFGS: 52 17:22:51 -473.711121 0.0523 BFGS: 53 17:22:51 -473.712475 0.0381 BFGS: 54 17:22:51 -473.713434 0.0321 BFGS: 55 17:22:51 -473.713731 0.0157 BFGS: 56 17:22:51 -473.713847 0.0081 BFGS: 57 17:22:51 -473.713898 0.0100 BFGS: 58 17:22:51 -473.713973 0.0113 BFGS: 59 17:22:51 -473.714059 0.0100 BFGS: 60 17:22:51 -473.714152 0.0102 BFGS: 61 17:22:51 -473.714226 0.0069 BFGS: 62 17:22:51 -473.714268 0.0045 BFGS: 63 17:22:51 -473.714285 0.0025 BFGS: 64 17:22:51 -473.714288 0.0013 BFGS: 65 17:22:51 -473.714289 0.0004 BFGS: 66 17:22:51 -473.714289 0.0002 BFGS: 67 17:22:51 -473.714289 0.0001 BFGS: 68 17:22:51 -473.714289 0.0001 BFGS: 69 17:22:52 -473.714289 0.0000 BFGS: 70 17:22:52 -473.714289 0.0000 BFGS: 71 17:22:52 -473.714289 0.0000 BFGS: 72 17:22:52 -473.714289 0.0000 BFGS: 73 17:22:52 -473.714289 0.0000 BFGS: 74 17:22:52 -473.714289 0.0000 BFGS: 75 17:22:52 -473.714289 0.0000 BFGS: 76 17:22:52 -473.714289 0.0000 BFGS: 77 17:22:52 -473.714289 0.0000 BFGS: 78 17:22:52 -473.714289 0.0000 BFGS: 79 17:22:52 -473.714289 0.0000 Minimization converged after 79 steps. Maximum force component: 6.332200964097316e-09 eV/Angstrom Maximum stress component: 1.9532349618765706e-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 = [[0.00000000e+00 3.15435569e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.90709990e-01 9.47660977e-01] [4.64964509e-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 0.00000000e+00 5.23390231e-02] [8.09290010e-01 4.80088871e-34 5.23390231e-02] [0.00000000e+00 1.23960658e-01 8.55101710e-01] [1.52901622e-32 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 0.00000000e+00 1.44898290e-01] [8.76039342e-01 0.00000000e+00 1.44898290e-01] [0.00000000e+00 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 1.22083145e-32 4.76002476e-01] [6.19773152e-01 1.62491618e-33 4.76002476e-01] [9.18613480e-33 2.38473253e-01 6.03062098e-01] [2.04117310e-33 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 0.00000000e+00 3.96937902e-01] [7.61526747e-01 5.14636209e-34 3.96937902e-01] [2.41744209e-33 3.79729050e-01 6.79591949e-01] [0.00000000e+00 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 6.44724807e-33 3.20408051e-01] [6.20270950e-01 0.00000000e+00 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([[10.104245981101188, -2.3205235165202463e-38, 9.092307885046618e-41], [-9.182580272418315e-38, 10.104245981101197, 2.853394221753179e-19], [4.818775032674799e-39, 7.350020756606505e-19, 24.41033342638347]]) forces = [[-1.13184040e-69 1.24544447e-31 3.51707992e-51] [ 4.75167904e-70 7.24768003e-50 2.40704472e-30] [-4.98177789e-31 6.57583033e-10 2.94486101e-09] [ 2.49088895e-31 -6.57583033e-10 2.94486101e-09] [-6.57583033e-10 8.86706017e-29 2.94486101e-09] [ 6.57583033e-10 8.86706017e-29 2.94486101e-09] [ 4.98177789e-31 6.57583033e-10 -2.94486101e-09] [ 5.39467477e-48 -6.57583033e-10 -2.94486101e-09] [ 6.57583033e-10 -8.86706017e-29 -2.94486101e-09] [-6.57583033e-10 -8.86706017e-29 -2.94486101e-09] [ 2.49088895e-31 6.95376148e-10 -2.60257730e-09] [-2.49088895e-31 -6.95376148e-10 -2.60257730e-09] [-6.95376148e-10 -7.84888865e-29 -2.60257730e-09] [ 6.95376148e-10 -7.82397976e-29 -2.60257730e-09] [-4.98177789e-31 6.95376148e-10 2.60257730e-09] [ 4.98177789e-31 -6.95376148e-10 2.60257730e-09] [ 6.95376148e-10 7.77416198e-29 2.60257730e-09] [-6.95376148e-10 7.83643421e-29 2.60257730e-09] [ 4.98177789e-31 -9.94604486e-10 9.96053767e-10] [-8.84218141e-48 9.94604486e-10 9.96053767e-10] [ 9.94604486e-10 2.92441953e-29 9.96053767e-10] [-9.94604486e-10 2.94932842e-29 9.96053767e-10] [-9.96355579e-31 -9.94604486e-10 -9.96053767e-10] [-9.23543773e-48 9.94604486e-10 -9.96053767e-10] [-9.94604486e-10 -2.89951064e-29 -9.96053767e-10] [ 9.94604486e-10 -3.02405509e-29 -9.96053767e-10] [-3.43900457e-48 3.16057085e-10 -2.87085483e-09] [ 2.30554987e-48 -3.16057085e-10 -2.87085483e-09] [-3.16057085e-10 -8.64422546e-29 -2.87085483e-09] [ 3.16057085e-10 -8.66913435e-29 -2.87085483e-09] [-2.30554987e-48 3.16057085e-10 2.87085483e-09] [ 3.43900457e-48 -3.16057085e-10 2.87085483e-09] [ 3.16057085e-10 8.64422546e-29 2.87085483e-09] [-3.16057085e-10 8.64422546e-29 2.87085483e-09] [-2.06011285e-47 2.30554346e-09 1.77951376e-09] [-4.98177789e-31 -2.30554346e-09 1.77951376e-09] [-2.30554346e-09 5.38307539e-29 1.77951376e-09] [ 2.30554346e-09 5.33948483e-29 1.77951376e-09] [-4.98177789e-31 2.30554346e-09 -1.77951376e-09] [ 2.06011285e-47 -2.30554346e-09 -1.77951376e-09] [ 2.30554346e-09 -5.23362205e-29 -1.77951376e-09] [-2.30554346e-09 -5.35816650e-29 -1.77951376e-09] [ 2.73143260e-09 -1.08982986e-10 2.07972138e-09] [-2.73143260e-09 1.08982986e-10 2.07972138e-09] [ 1.08982986e-10 2.73143260e-09 2.07972138e-09] [-1.08982986e-10 -2.73143260e-09 2.07972138e-09] [-2.73143260e-09 -1.08982986e-10 -2.07972138e-09] [ 2.73143260e-09 1.08982986e-10 -2.07972138e-09] [-1.08982986e-10 2.73143260e-09 -2.07972138e-09] [ 1.08982986e-10 -2.73143260e-09 -2.07972138e-09] [-2.73143260e-09 1.08982986e-10 -2.07972138e-09] [ 2.73143260e-09 -1.08982986e-10 -2.07972138e-09] [-1.08982986e-10 -2.73143260e-09 -2.07972138e-09] [ 1.08982986e-10 2.73143260e-09 -2.07972138e-09] [ 2.73143260e-09 1.08982986e-10 2.07972138e-09] [-2.73143260e-09 -1.08982986e-10 2.07972138e-09] [ 1.08982986e-10 -2.73143260e-09 2.07972138e-09] [-1.08982986e-10 2.73143260e-09 2.07972138e-09] [-1.95978414e-09 -6.33220096e-09 1.25905981e-11] [ 1.95978414e-09 6.33220096e-09 1.25905981e-11] [ 6.33220096e-09 -1.95978414e-09 1.25905981e-11] [-6.33220096e-09 1.95978414e-09 1.25905981e-11] [ 1.95978414e-09 -6.33220096e-09 -1.25905981e-11] [-1.95978414e-09 6.33220096e-09 -1.25905981e-11] [-6.33220096e-09 -1.95978414e-09 -1.25905981e-11] [ 6.33220096e-09 1.95978414e-09 -1.25905981e-11] [ 1.95978414e-09 6.33220096e-09 -1.25905981e-11] [-1.95978414e-09 -6.33220096e-09 -1.25905981e-11] [-6.33220096e-09 1.95978414e-09 -1.25905981e-11] [ 6.33220096e-09 -1.95978414e-09 -1.25905981e-11] [-1.95978414e-09 6.33220096e-09 1.25905981e-11] [ 1.95978414e-09 -6.33220096e-09 1.25905981e-11] [ 6.33220096e-09 1.95978414e-09 1.25905981e-11] [-6.33220096e-09 -1.95978414e-09 1.25905981e-11] [ 1.88283780e-09 1.68589651e-09 1.89102065e-09] [-1.88283780e-09 -1.68589651e-09 1.89102065e-09] [-1.68589651e-09 1.88283780e-09 1.89102065e-09] [ 1.68589651e-09 -1.88283780e-09 1.89102065e-09] [-1.88283780e-09 1.68589651e-09 -1.89102065e-09] [ 1.88283780e-09 -1.68589651e-09 -1.89102065e-09] [ 1.68589651e-09 1.88283780e-09 -1.89102065e-09] [-1.68589651e-09 -1.88283780e-09 -1.89102065e-09] [-1.88283780e-09 -1.68589651e-09 -1.89102065e-09] [ 1.88283780e-09 1.68589651e-09 -1.89102065e-09] [ 1.68589651e-09 -1.88283780e-09 -1.89102065e-09] [-1.68589651e-09 1.88283780e-09 -1.89102065e-09] [ 1.88283780e-09 -1.68589651e-09 1.89102065e-09] [-1.88283780e-09 1.68589651e-09 1.89102065e-09] [-1.68589651e-09 -1.88283780e-09 1.89102065e-09] [ 1.68589651e-09 1.88283780e-09 1.89102065e-09] [-7.59339059e-11 -1.08319055e-10 2.95881111e-11] [ 7.59339059e-11 1.08319055e-10 2.95881111e-11] [ 1.08319055e-10 -7.59339059e-11 2.95881111e-11] [-1.08319055e-10 7.59339059e-11 2.95881111e-11] [ 7.59339059e-11 -1.08319055e-10 -2.95881111e-11] [-7.59339059e-11 1.08319055e-10 -2.95881111e-11] [-1.08319055e-10 -7.59339059e-11 -2.95881111e-11] [ 1.08319055e-10 7.59339059e-11 -2.95881111e-11] [ 7.59339059e-11 1.08319055e-10 -2.95881111e-11] [-7.59339059e-11 -1.08319055e-10 -2.95881111e-11] [-1.08319055e-10 7.59339059e-11 -2.95881111e-11] [ 1.08319055e-10 -7.59339059e-11 -2.95881111e-11] [-7.59339059e-11 1.08319055e-10 2.95881111e-11] [ 7.59339059e-11 -1.08319055e-10 2.95881111e-11] [ 1.08319055e-10 7.59339059e-11 2.95881111e-11] [-1.08319055e-10 -7.59339059e-11 2.95881111e-11]] stress = [ 1.95323496e-11 1.95323496e-11 -1.74745688e-11 1.96096653e-27 -7.99581653e-34 9.61327236e-50] energy per atom = -4.469002728050881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0