element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_180_i_d Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1077', '1.0935059', '0.20837965'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.20837965 0.4167593 0. ] [0.5 0. 0.5 ]] spacegroup = 180 cell = [[5.1077, 0, 0], [-2.55385, 4.4233979549098, 0], [0, 0, 5.5853]] ========================================= Step Time Energy fmax BFGS: 0 22:50:51 -37.773554 22.1889 BFGS: 1 22:50:51 -43.634136 17.2390 BFGS: 2 22:50:51 -48.890797 12.5213 BFGS: 3 22:50:51 -52.482129 9.3591 BFGS: 4 22:50:51 -55.116298 7.6364 BFGS: 5 22:50:51 -57.093613 5.9821 BFGS: 6 22:50:51 -58.570947 4.3966 BFGS: 7 22:50:51 -59.653720 2.9173 BFGS: 8 22:50:51 -60.436377 2.3910 BFGS: 9 22:50:51 -61.016686 3.5534 BFGS: 10 22:50:51 -61.471520 4.4812 BFGS: 11 22:50:51 -61.871708 5.2089 BFGS: 12 22:50:51 -62.274449 5.9566 BFGS: 13 22:50:51 -62.698173 6.6688 BFGS: 14 22:50:51 -63.096789 7.2757 BFGS: 15 22:50:51 -63.521505 7.7008 BFGS: 16 22:50:51 -63.977122 8.0370 BFGS: 17 22:50:51 -64.464203 8.2996 BFGS: 18 22:50:51 -64.981808 8.5346 BFGS: 19 22:50:51 -65.531289 8.7562 BFGS: 20 22:50:51 -66.116135 8.9746 BFGS: 21 22:50:51 -66.737601 9.1902 BFGS: 22 22:50:51 -67.400991 9.4132 BFGS: 23 22:50:51 -68.111932 9.6636 BFGS: 24 22:50:51 -68.878173 9.9133 BFGS: 25 22:50:51 -69.706905 10.1817 BFGS: 26 22:50:51 -70.608216 10.4744 BFGS: 27 22:50:51 -71.593904 10.7909 BFGS: 28 22:50:51 -72.680261 11.1483 BFGS: 29 22:50:51 -73.884919 11.5315 BFGS: 30 22:50:51 -75.231547 11.9568 BFGS: 31 22:50:52 -76.749510 12.4643 BFGS: 32 22:50:52 -78.469613 13.0448 BFGS: 33 22:50:52 -80.436769 13.6982 BFGS: 34 22:50:52 -82.698321 14.4249 BFGS: 35 22:50:52 -85.306206 15.2333 BFGS: 36 22:50:52 -88.309730 16.1619 BFGS: 37 22:50:52 -91.704185 17.1812 BFGS: 38 22:50:52 -95.302443 18.2507 BFGS: 39 22:50:52 -98.179257 19.1718 BFGS: 40 22:50:52 -100.150397 19.8557 BFGS: 41 22:50:52 -101.788040 20.4462 BFGS: 42 22:50:52 -103.312093 21.0230 BFGS: 43 22:50:52 -104.794338 21.6059 BFGS: 44 22:50:52 -106.255544 22.1707 BFGS: 45 22:50:52 -107.701215 22.7412 BFGS: 46 22:50:52 -109.134021 23.3172 BFGS: 47 22:50:52 -110.556896 23.9253 BFGS: 48 22:50:52 -111.969672 24.5112 BFGS: 49 22:50:52 -113.373510 25.0997 BFGS: 50 22:50:52 -114.769133 25.6897 BFGS: 51 22:50:52 -116.157317 26.2780 BFGS: 52 22:50:52 -117.538257 26.8625 BFGS: 53 22:50:52 -118.912893 27.4410 BFGS: 54 22:50:52 -120.282537 28.0091 BFGS: 55 22:50:52 -121.647538 28.5763 BFGS: 56 22:50:52 -123.008343 29.1131 BFGS: 57 22:50:52 -124.365429 29.6268 BFGS: 58 22:50:52 -125.719494 30.1117 BFGS: 59 22:50:52 -127.072100 32.9489 BFGS: 60 22:50:52 -128.423790 36.0228 BFGS: 61 22:50:52 -129.774533 39.1715 BFGS: 62 22:50:52 -131.126587 42.3840 BFGS: 63 22:50:52 -132.478930 45.6569 BFGS: 64 22:50:52 -133.831429 48.9755 BFGS: 65 22:50:52 -135.184576 52.3303 BFGS: 66 22:50:52 -136.538663 55.6910 BFGS: 67 22:50:52 -137.893499 59.0443 BFGS: 68 22:50:52 -139.249534 62.3677 BFGS: 69 22:50:53 -140.607362 65.6347 BFGS: 70 22:50:53 -141.968736 68.8193 BFGS: 71 22:50:53 -143.333954 71.8781 BFGS: 72 22:50:53 -144.706299 74.7722 BFGS: 73 22:50:53 -146.085634 77.4474 BFGS: 74 22:50:53 -147.477083 79.8352 BFGS: 75 22:50:53 -148.886563 81.8520 BFGS: 76 22:50:53 -150.320941 83.4009 BFGS: 77 22:50:53 -151.794165 84.3353 BFGS: 78 22:50:53 -153.318349 84.4850 BFGS: 79 22:50:53 -154.919627 83.5723 BFGS: 80 22:50:53 -156.631037 81.1854 BFGS: 81 22:50:53 -158.509184 76.6458 BFGS: 82 22:50:53 -160.547808 68.9061 BFGS: 83 22:50:53 -162.391918 58.2524 BFGS: 84 22:50:53 -164.139405 43.4372 BFGS: 85 22:50:53 -165.652471 24.5436 BFGS: 86 22:50:53 -166.444260 15.6296 BFGS: 87 22:50:53 -167.036372 9.8403 BFGS: 88 22:50:53 -167.364814 9.8922 BFGS: 89 22:50:53 -167.881154 10.9995 BFGS: 90 22:50:53 -168.502813 9.7418 BFGS: 91 22:50:53 -168.917750 6.8326 BFGS: 92 22:50:53 -169.157762 3.2390 BFGS: 93 22:50:53 -169.228791 0.5463 BFGS: 94 22:50:53 -169.233097 0.2310 BFGS: 95 22:50:53 -169.233880 0.0121 BFGS: 96 22:50:53 -169.233881 0.0070 BFGS: 97 22:50:54 -169.233881 0.0003 BFGS: 98 22:50:54 -169.233881 0.0000 BFGS: 99 22:50:54 -169.233881 0.0000 BFGS: 100 22:50:54 -169.233881 0.0000 Minimization converged after 100 steps. Maximum force component: 2.546920891856931e-09 eV/Angstrom Maximum stress component: 1.1323212093762811e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[8.60513125e-02 1.72102625e-01 0.00000000e+00] [8.27897375e-01 9.13948688e-01 6.66666667e-01] [8.60513125e-02 9.13948688e-01 3.33333333e-01] [9.13948688e-01 8.27897375e-01 0.00000000e+00] [1.72102625e-01 8.60513125e-02 6.66666667e-01] [9.13948688e-01 8.60513125e-02 3.33333333e-01] [5.00000000e-01 5.01977455e-17 5.00000000e-01] [1.00000000e+00 5.00000000e-01 1.66666667e-01] [5.00000000e-01 5.00000000e-01 8.33333333e-01]] cellpar = Cell([[4.280688576749161, 2.150764997391625e-17, 3.5676716491103853e-38], [-2.1403442883745805, 3.7071850531546344, -3.05931065387203e-37], [-5.481656170047565e-36, -2.3655415556760703e-35, 3.2211057827360774]]) forces = [[-1.30890960e-25 -2.54692089e-09 1.97926277e-46] [ 2.20569819e-09 1.27346045e-09 6.77601180e-30] [-2.20569819e-09 1.27346045e-09 2.11750369e-30] [-2.97210606e-25 2.54692089e-09 -8.47001475e-30] [-2.20569819e-09 -1.27346045e-09 -1.35520236e-29] [ 2.20569819e-09 -1.27346045e-09 1.17346178e-46] [ 3.51757069e-32 -6.09261116e-32 5.02785536e-69] [ 3.09546221e-30 -5.36149782e-30 -3.38800590e-30] [-1.80099619e-29 3.89927114e-30 3.38800590e-30]] stress = [ 1.13232121e-10 1.13232121e-10 9.88417436e-11 -4.40412789e-32 7.62817326e-32 -3.48706583e-26] energy per atom = -18.8037645928722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0