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_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 ==== 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 17:22:59 -470.801702 1.7917 BFGS: 1 17:23:00 -471.547321 1.0321 BFGS: 2 17:23:00 -472.467341 0.5305 BFGS: 3 17:23:00 -472.694882 0.7388 BFGS: 4 17:23:00 -472.935213 0.6196 BFGS: 5 17:23:00 -473.092424 0.3561 BFGS: 6 17:23:00 -473.249982 0.3613 BFGS: 7 17:23:00 -473.343094 0.3678 BFGS: 8 17:23:00 -473.453737 0.2717 BFGS: 9 17:23:00 -473.499232 0.1859 BFGS: 10 17:23:00 -473.533680 0.1731 BFGS: 11 17:23:00 -473.563661 0.1701 BFGS: 12 17:23:00 -473.589784 0.1489 BFGS: 13 17:23:00 -473.605670 0.1141 BFGS: 14 17:23:00 -473.616210 0.0905 BFGS: 15 17:23:01 -473.624424 0.0924 BFGS: 16 17:23:01 -473.630836 0.0938 BFGS: 17 17:23:01 -473.635119 0.0944 BFGS: 18 17:23:01 -473.638150 0.0942 BFGS: 19 17:23:01 -473.640765 0.0935 BFGS: 20 17:23:01 -473.643435 0.0925 BFGS: 21 17:23:01 -473.646563 0.0912 BFGS: 22 17:23:01 -473.650571 0.0957 BFGS: 23 17:23:01 -473.655222 0.0955 BFGS: 24 17:23:01 -473.659303 0.0840 BFGS: 25 17:23:01 -473.662054 0.0817 BFGS: 26 17:23:01 -473.664044 0.0794 BFGS: 27 17:23:01 -473.666128 0.0762 BFGS: 28 17:23:01 -473.668711 0.0710 BFGS: 29 17:23:01 -473.671643 0.0753 BFGS: 30 17:23:01 -473.674638 0.0740 BFGS: 31 17:23:01 -473.677672 0.0717 BFGS: 32 17:23:01 -473.680979 0.0741 BFGS: 33 17:23:01 -473.684742 0.0574 BFGS: 34 17:23:01 -473.688897 0.0635 BFGS: 35 17:23:01 -473.692935 0.0634 BFGS: 36 17:23:02 -473.696087 0.0645 BFGS: 37 17:23:02 -473.698073 0.0651 BFGS: 38 17:23:02 -473.699218 0.0658 BFGS: 39 17:23:02 -473.699914 0.0667 BFGS: 40 17:23:02 -473.700383 0.0673 BFGS: 41 17:23:02 -473.700752 0.0675 BFGS: 42 17:23:02 -473.701154 0.0670 BFGS: 43 17:23:02 -473.701751 0.0655 BFGS: 44 17:23:02 -473.702664 0.0628 BFGS: 45 17:23:02 -473.703814 0.0588 BFGS: 46 17:23:02 -473.704883 0.0550 BFGS: 47 17:23:02 -473.705689 0.0524 BFGS: 48 17:23:03 -473.706387 0.0503 BFGS: 49 17:23:03 -473.707223 0.0472 BFGS: 50 17:23:03 -473.708323 0.0443 BFGS: 51 17:23:03 -473.709708 0.0570 BFGS: 52 17:23:03 -473.711119 0.0523 BFGS: 53 17:23:03 -473.712474 0.0381 BFGS: 54 17:23:03 -473.713433 0.0321 BFGS: 55 17:23:03 -473.713729 0.0157 BFGS: 56 17:23:03 -473.713845 0.0081 BFGS: 57 17:23:03 -473.713897 0.0100 BFGS: 58 17:23:03 -473.713971 0.0113 BFGS: 59 17:23:03 -473.714057 0.0100 BFGS: 60 17:23:04 -473.714150 0.0102 BFGS: 61 17:23:04 -473.714224 0.0069 BFGS: 62 17:23:04 -473.714267 0.0045 BFGS: 63 17:23:04 -473.714283 0.0025 BFGS: 64 17:23:04 -473.714287 0.0013 BFGS: 65 17:23:04 -473.714287 0.0004 BFGS: 66 17:23:04 -473.714287 0.0002 BFGS: 67 17:23:04 -473.714287 0.0001 BFGS: 68 17:23:04 -473.714287 0.0001 BFGS: 69 17:23:04 -473.714287 0.0000 BFGS: 70 17:23:04 -473.714287 0.0000 BFGS: 71 17:23:04 -473.714287 0.0000 BFGS: 72 17:23:04 -473.714287 0.0000 BFGS: 73 17:23:04 -473.714287 0.0000 BFGS: 74 17:23:05 -473.714287 0.0000 BFGS: 75 17:23:05 -473.714287 0.0000 BFGS: 76 17:23:05 -473.714287 0.0000 BFGS: 77 17:23:05 -473.714287 0.0000 BFGS: 78 17:23:05 -473.714287 0.0000 BFGS: 79 17:23:05 -473.714287 0.0000 Minimization converged after 79 steps. Maximum force component: 6.332083906908722e-09 eV/Angstrom Maximum stress component: 1.9534763959586197e-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 6.94449048e-34 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.90709991e-01 9.47660977e-01] [0.00000000e+00 8.09290009e-01 9.47660977e-01] [3.09290009e-01 5.00000000e-01 4.47660977e-01] [6.90709991e-01 5.00000000e-01 4.47660977e-01] [5.00000000e-01 6.90709991e-01 5.52339023e-01] [5.00000000e-01 3.09290009e-01 5.52339023e-01] [1.90709991e-01 0.00000000e+00 5.23390225e-02] [8.09290009e-01 7.57420612e-33 5.23390225e-02] [0.00000000e+00 1.23960659e-01 8.55101712e-01] [1.18344221e-33 8.76039341e-01 8.55101712e-01] [3.76039341e-01 5.00000000e-01 3.55101712e-01] [6.23960659e-01 5.00000000e-01 3.55101712e-01] [5.00000000e-01 6.23960659e-01 6.44898288e-01] [5.00000000e-01 3.76039341e-01 6.44898288e-01] [1.23960659e-01 0.00000000e+00 1.44898288e-01] [8.76039341e-01 6.89040708e-33 1.44898288e-01] [8.05490061e-33 3.80226848e-01 5.23997525e-01] [1.47031867e-33 6.19773152e-01 5.23997525e-01] [1.19773152e-01 5.00000000e-01 2.39975250e-02] [8.80226848e-01 5.00000000e-01 2.39975250e-02] [5.00000000e-01 8.80226848e-01 9.76002475e-01] [5.00000000e-01 1.19773152e-01 9.76002475e-01] [3.80226848e-01 4.11708970e-33 4.76002475e-01] [6.19773152e-01 0.00000000e+00 4.76002475e-01] [0.00000000e+00 2.38473259e-01 6.03062099e-01] [8.22877972e-33 7.61526741e-01 6.03062099e-01] [2.61526741e-01 5.00000000e-01 1.03062099e-01] [7.38473259e-01 5.00000000e-01 1.03062099e-01] [5.00000000e-01 7.38473259e-01 8.96937901e-01] [5.00000000e-01 2.61526741e-01 8.96937901e-01] [2.38473259e-01 0.00000000e+00 3.96937901e-01] [7.61526741e-01 8.57727022e-33 3.96937901e-01] [0.00000000e+00 3.79729049e-01 6.79591953e-01] [5.52821614e-33 6.20270951e-01 6.79591953e-01] [1.20270951e-01 5.00000000e-01 1.79591953e-01] [8.79729049e-01 5.00000000e-01 1.79591953e-01] [5.00000000e-01 8.79729049e-01 8.20408047e-01] [5.00000000e-01 1.20270951e-01 8.20408047e-01] [3.79729049e-01 0.00000000e+00 3.20408047e-01] [6.20270951e-01 1.44860564e-33 3.20408047e-01] [1.83125712e-01 3.15027599e-01 4.71696140e-01] [8.16874288e-01 6.84972401e-01 4.71696140e-01] [1.84972401e-01 6.83125712e-01 9.71696140e-01] [8.15027599e-01 3.16874288e-01 9.71696140e-01] [3.16874288e-01 8.15027599e-01 2.83038602e-02] [6.83125712e-01 1.84972401e-01 2.83038602e-02] [3.15027599e-01 1.83125712e-01 5.28303860e-01] [6.84972401e-01 8.16874288e-01 5.28303860e-01] [3.16874288e-01 1.84972401e-01 2.83038602e-02] [6.83125712e-01 8.15027599e-01 2.83038602e-02] [3.15027599e-01 8.16874288e-01 5.28303860e-01] [6.84972401e-01 1.83125712e-01 5.28303860e-01] [1.83125712e-01 6.84972401e-01 4.71696140e-01] [8.16874288e-01 3.15027599e-01 4.71696140e-01] [1.84972401e-01 3.16874288e-01 9.71696140e-01] [8.15027599e-01 6.83125712e-01 9.71696140e-01] [2.04596908e-01 1.20338210e-01 6.09516387e-01] [7.95403092e-01 8.79661790e-01 6.09516387e-01] [3.79661790e-01 7.04596908e-01 1.09516387e-01] [6.20338210e-01 2.95403092e-01 1.09516387e-01] [2.95403092e-01 6.20338210e-01 8.90483613e-01] [7.04596908e-01 3.79661790e-01 8.90483613e-01] [1.20338210e-01 2.04596908e-01 3.90483613e-01] [8.79661790e-01 7.95403092e-01 3.90483613e-01] [2.95403092e-01 3.79661790e-01 8.90483613e-01] [7.04596908e-01 6.20338210e-01 8.90483613e-01] [1.20338210e-01 7.95403092e-01 3.90483613e-01] [8.79661790e-01 2.04596908e-01 3.90483613e-01] [2.04596908e-01 8.79661790e-01 6.09516387e-01] [7.95403092e-01 1.20338210e-01 6.09516387e-01] [3.79661790e-01 2.95403092e-01 1.09516387e-01] [6.20338210e-01 7.04596908e-01 1.09516387e-01] [3.30210114e-01 2.28748803e-01 6.80158167e-01] [6.69789886e-01 7.71251197e-01 6.80158167e-01] [2.71251197e-01 8.30210114e-01 1.80158167e-01] [7.28748803e-01 1.69789886e-01 1.80158167e-01] [1.69789886e-01 7.28748803e-01 8.19841833e-01] [8.30210114e-01 2.71251197e-01 8.19841833e-01] [2.28748803e-01 3.30210114e-01 3.19841833e-01] [7.71251197e-01 6.69789886e-01 3.19841833e-01] [1.69789886e-01 2.71251197e-01 8.19841833e-01] [8.30210114e-01 7.28748803e-01 8.19841833e-01] [2.28748803e-01 6.69789886e-01 3.19841833e-01] [7.71251197e-01 3.30210114e-01 3.19841833e-01] [3.30210114e-01 7.71251197e-01 6.80158167e-01] [6.69789886e-01 2.28748803e-01 6.80158167e-01] [2.71251197e-01 1.69789886e-01 1.80158167e-01] [7.28748803e-01 8.30210114e-01 1.80158167e-01] [1.95506054e-01 3.79934479e-01 7.31988565e-01] [8.04493946e-01 6.20065521e-01 7.31988565e-01] [1.20065521e-01 6.95506054e-01 2.31988565e-01] [8.79934479e-01 3.04493946e-01 2.31988565e-01] [3.04493946e-01 8.79934479e-01 7.68011435e-01] [6.95506054e-01 1.20065521e-01 7.68011435e-01] [3.79934479e-01 1.95506054e-01 2.68011435e-01] [6.20065521e-01 8.04493946e-01 2.68011435e-01] [3.04493946e-01 1.20065521e-01 7.68011435e-01] [6.95506054e-01 8.79934479e-01 7.68011435e-01] [3.79934479e-01 8.04493946e-01 2.68011435e-01] [6.20065521e-01 1.95506054e-01 2.68011435e-01] [1.95506054e-01 6.20065521e-01 7.31988565e-01] [8.04493946e-01 3.79934479e-01 7.31988565e-01] [1.20065521e-01 3.04493946e-01 2.31988565e-01] [8.79934479e-01 6.95506054e-01 2.31988565e-01]] cellpar = Cell([[10.104245907493047, 1.473768110882029e-37, 1.7920330301041888e-40], [8.923055783955425e-38, 10.104245907493045, -1.0408526983717442e-18], [9.344056476143622e-39, -2.4809293587082067e-18, 24.410333652325107]]) forces = [[ 6.91046330e-70 -1.83478892e-49 1.80528355e-30] [ 2.49088893e-31 -1.22319261e-49 1.20352237e-30] [ 6.84994456e-31 6.57568254e-10 2.94476452e-09] [ 6.84994456e-31 -6.57568254e-10 2.94476452e-09] [-6.57568254e-10 -2.99787522e-28 2.94476452e-09] [ 6.57568254e-10 -2.98791166e-28 2.94476452e-09] [-4.98177786e-31 6.57568254e-10 -2.94476452e-09] [-6.93421221e-48 -6.57568254e-10 -2.94476452e-09] [ 6.57568254e-10 2.99538433e-28 -2.94476452e-09] [-6.57568254e-10 2.99040255e-28 -2.94476452e-09] [-1.08976391e-31 6.95514055e-10 -2.60251681e-09] [ 6.22722232e-32 -6.95514055e-10 -2.60251681e-09] [-6.95514055e-10 2.64505208e-28 -2.60251681e-09] [ 6.95514055e-10 2.64505208e-28 -2.60251681e-09] [-1.24544446e-31 6.95514055e-10 2.60251681e-09] [ 1.24544446e-31 -6.95514055e-10 2.60251681e-09] [ 6.95514055e-10 -2.64505208e-28 2.60251681e-09] [-6.95514055e-10 -2.64505208e-28 2.60251681e-09] [ 4.98177786e-31 -9.95117321e-10 9.96143576e-10] [-4.98177786e-31 9.95117321e-10 9.96143576e-10] [ 9.95117321e-10 -1.00993355e-28 9.96143576e-10] [-9.95117321e-10 -1.01491533e-28 9.96143576e-10] [-9.16919216e-48 -9.95117321e-10 -9.96143576e-10] [ 8.40656253e-48 9.95117321e-10 -9.96143576e-10] [-9.95117321e-10 1.01211308e-28 -9.96143576e-10] [ 9.95117321e-10 1.01686134e-28 -9.96143576e-10] [ 2.49088893e-31 3.16393386e-10 -2.87087273e-09] [-3.11361116e-31 -3.16393386e-10 -2.87087273e-09] [-3.16393386e-10 2.91281219e-28 -2.87087273e-09] [ 3.16393386e-10 2.91281219e-28 -2.87087273e-09] [ 3.89301311e-48 3.16393386e-10 2.87087273e-09] [-1.69512452e-48 -3.16393386e-10 2.87087273e-09] [ 3.16393386e-10 -2.90284864e-28 2.87087273e-09] [-3.16393386e-10 -2.91779397e-28 2.87087273e-09] [ 9.96355572e-31 2.30542671e-09 1.77937827e-09] [-1.96780846e-47 -2.30542671e-09 1.77937827e-09] [-2.30542671e-09 -1.80846024e-28 1.77937827e-09] [ 2.30542671e-09 -1.80846024e-28 1.77937827e-09] [ 9.96355572e-31 2.30542671e-09 -1.77937827e-09] [-1.99271114e-30 -2.30542671e-09 -1.77937827e-09] [ 2.30542671e-09 1.80846024e-28 -1.77937827e-09] [-2.30542671e-09 1.79849668e-28 -1.77937827e-09] [ 2.73132818e-09 -1.08884842e-10 2.07975799e-09] [-2.73132818e-09 1.08884842e-10 2.07975799e-09] [ 1.08884842e-10 2.73132818e-09 2.07975799e-09] [-1.08884842e-10 -2.73132818e-09 2.07975799e-09] [-2.73132818e-09 -1.08884842e-10 -2.07975799e-09] [ 2.73132818e-09 1.08884842e-10 -2.07975799e-09] [-1.08884842e-10 2.73132818e-09 -2.07975799e-09] [ 1.08884842e-10 -2.73132818e-09 -2.07975799e-09] [-2.73132818e-09 1.08884842e-10 -2.07975799e-09] [ 2.73132818e-09 -1.08884842e-10 -2.07975799e-09] [-1.08884842e-10 -2.73132818e-09 -2.07975799e-09] [ 1.08884842e-10 2.73132818e-09 -2.07975799e-09] [ 2.73132818e-09 1.08884842e-10 2.07975799e-09] [-2.73132818e-09 -1.08884842e-10 2.07975799e-09] [ 1.08884842e-10 -2.73132818e-09 2.07975799e-09] [-1.08884842e-10 2.73132818e-09 2.07975799e-09] [-1.95968254e-09 -6.33208391e-09 1.26495148e-11] [ 1.95968254e-09 6.33208391e-09 1.26495148e-11] [ 6.33208391e-09 -1.95968254e-09 1.26495148e-11] [-6.33208391e-09 1.95968254e-09 1.26495148e-11] [ 1.95968254e-09 -6.33208391e-09 -1.26495148e-11] [-1.95968254e-09 6.33208391e-09 -1.26495148e-11] [-6.33208391e-09 -1.95968254e-09 -1.26495148e-11] [ 6.33208391e-09 1.95968254e-09 -1.26495148e-11] [ 1.95968254e-09 6.33208391e-09 -1.26495148e-11] [-1.95968254e-09 -6.33208391e-09 -1.26495148e-11] [-6.33208391e-09 1.95968254e-09 -1.26495148e-11] [ 6.33208391e-09 -1.95968254e-09 -1.26495148e-11] [-1.95968254e-09 6.33208391e-09 1.26495148e-11] [ 1.95968254e-09 -6.33208391e-09 1.26495148e-11] [ 6.33208391e-09 1.95968254e-09 1.26495148e-11] [-6.33208391e-09 -1.95968254e-09 1.26495148e-11] [ 1.88272614e-09 1.68584582e-09 1.89102530e-09] [-1.88272614e-09 -1.68584582e-09 1.89102530e-09] [-1.68584582e-09 1.88272614e-09 1.89102530e-09] [ 1.68584582e-09 -1.88272614e-09 1.89102530e-09] [-1.88272614e-09 1.68584582e-09 -1.89102530e-09] [ 1.88272614e-09 -1.68584582e-09 -1.89102530e-09] [ 1.68584582e-09 1.88272614e-09 -1.89102530e-09] [-1.68584582e-09 -1.88272614e-09 -1.89102530e-09] [-1.88272614e-09 -1.68584582e-09 -1.89102530e-09] [ 1.88272614e-09 1.68584582e-09 -1.89102530e-09] [ 1.68584582e-09 -1.88272614e-09 -1.89102530e-09] [-1.68584582e-09 1.88272614e-09 -1.89102530e-09] [ 1.88272614e-09 -1.68584582e-09 1.89102530e-09] [-1.88272614e-09 1.68584582e-09 1.89102530e-09] [-1.68584582e-09 -1.88272614e-09 1.89102530e-09] [ 1.68584582e-09 1.88272614e-09 1.89102530e-09] [-7.57314673e-11 -1.08745785e-10 2.97769772e-11] [ 7.57314673e-11 1.08745785e-10 2.97769772e-11] [ 1.08745785e-10 -7.57314673e-11 2.97769772e-11] [-1.08745785e-10 7.57314673e-11 2.97769772e-11] [ 7.57314673e-11 -1.08745785e-10 -2.97769772e-11] [-7.57314673e-11 1.08745785e-10 -2.97769772e-11] [-1.08745785e-10 -7.57314673e-11 -2.97769772e-11] [ 1.08745785e-10 7.57314673e-11 -2.97769772e-11] [ 7.57314673e-11 1.08745785e-10 -2.97769772e-11] [-7.57314673e-11 -1.08745785e-10 -2.97769772e-11] [-1.08745785e-10 7.57314673e-11 -2.97769772e-11] [ 1.08745785e-10 -7.57314673e-11 -2.97769772e-11] [-7.57314673e-11 1.08745785e-10 2.97769772e-11] [ 7.57314673e-11 -1.08745785e-10 2.97769772e-11] [ 1.08745785e-10 7.57314673e-11 2.97769772e-11] [-1.08745785e-10 -7.57314673e-11 2.97769772e-11]] stress = [ 1.95347640e-11 1.95347640e-11 -1.74720165e-11 -2.19838544e-27 -4.65118516e-50 -4.42320358e-66] energy per atom = -4.4690027091361335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0