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 10:23:15 -37.773554 22.188894 BFGS: 1 10:23:16 -43.634136 17.238981 BFGS: 2 10:23:16 -48.890797 12.521322 BFGS: 3 10:23:16 -52.482129 9.359079 BFGS: 4 10:23:16 -55.116298 7.636438 BFGS: 5 10:23:16 -57.093613 5.982084 BFGS: 6 10:23:17 -58.570947 4.396571 BFGS: 7 10:23:17 -59.653720 2.917274 BFGS: 8 10:23:17 -60.436377 2.390990 BFGS: 9 10:23:17 -61.016686 3.553401 BFGS: 10 10:23:18 -61.471520 4.481183 BFGS: 11 10:23:18 -61.871708 5.208947 BFGS: 12 10:23:18 -62.274449 5.956643 BFGS: 13 10:23:18 -62.698173 6.668785 BFGS: 14 10:23:19 -63.096789 7.275654 BFGS: 15 10:23:19 -63.521505 7.700750 BFGS: 16 10:23:19 -63.977122 8.036971 BFGS: 17 10:23:19 -64.464203 8.299644 BFGS: 18 10:23:20 -64.981808 8.534596 BFGS: 19 10:23:20 -65.531289 8.756214 BFGS: 20 10:23:20 -66.116135 8.974557 BFGS: 21 10:23:20 -66.737601 9.190227 BFGS: 22 10:23:21 -67.400991 9.413244 BFGS: 23 10:23:21 -68.111932 9.663639 BFGS: 24 10:23:21 -68.878173 9.913344 BFGS: 25 10:23:22 -69.706905 10.181706 BFGS: 26 10:23:22 -70.608216 10.474406 BFGS: 27 10:23:22 -71.593904 10.790888 BFGS: 28 10:23:22 -72.680261 11.148277 BFGS: 29 10:23:23 -73.884919 11.531487 BFGS: 30 10:23:23 -75.231547 11.956825 BFGS: 31 10:23:23 -76.749510 12.464311 BFGS: 32 10:23:24 -78.469613 13.044753 BFGS: 33 10:23:24 -80.436769 13.698234 BFGS: 34 10:23:24 -82.698321 14.424942 BFGS: 35 10:23:24 -85.306206 15.233330 BFGS: 36 10:23:25 -88.309730 16.161883 BFGS: 37 10:23:25 -91.704185 17.181206 BFGS: 38 10:23:25 -95.302443 18.250657 BFGS: 39 10:23:26 -98.179257 19.171782 BFGS: 40 10:23:26 -100.150397 19.855677 BFGS: 41 10:23:26 -101.788040 20.446192 BFGS: 42 10:23:27 -103.312093 21.022966 BFGS: 43 10:23:27 -104.794338 21.605893 BFGS: 44 10:23:27 -106.255544 22.170725 BFGS: 45 10:23:28 -107.701215 22.741154 BFGS: 46 10:23:28 -109.134021 23.317153 BFGS: 47 10:23:28 -110.556896 23.925328 BFGS: 48 10:23:29 -111.969672 24.511193 BFGS: 49 10:23:29 -113.373510 25.099745 BFGS: 50 10:23:29 -114.769133 25.689707 BFGS: 51 10:23:30 -116.157317 26.277980 BFGS: 52 10:23:30 -117.538257 26.862545 BFGS: 53 10:23:30 -118.912893 27.441030 BFGS: 54 10:23:31 -120.282537 28.009129 BFGS: 55 10:23:31 -121.647538 28.576327 BFGS: 56 10:23:32 -123.008343 29.113113 BFGS: 57 10:23:32 -124.365429 29.626795 BFGS: 58 10:23:32 -125.719494 30.111678 BFGS: 59 10:23:33 -127.072100 32.948901 BFGS: 60 10:23:33 -128.423790 36.022846 BFGS: 61 10:23:34 -129.774533 39.171491 BFGS: 62 10:23:34 -131.126587 42.384004 BFGS: 63 10:23:35 -132.478930 45.656898 BFGS: 64 10:23:35 -133.831429 48.975486 BFGS: 65 10:23:35 -135.184576 52.330306 BFGS: 66 10:23:36 -136.538663 55.691030 BFGS: 67 10:23:36 -137.893499 59.044337 BFGS: 68 10:23:37 -139.249534 62.367686 BFGS: 69 10:23:37 -140.607362 65.634728 BFGS: 70 10:23:37 -141.968736 68.819343 BFGS: 71 10:23:38 -143.333954 71.878092 BFGS: 72 10:23:38 -144.706299 74.772191 BFGS: 73 10:23:39 -146.085634 77.447356 BFGS: 74 10:23:39 -147.477083 79.835155 BFGS: 75 10:23:40 -148.886563 81.852018 BFGS: 76 10:23:40 -150.320941 83.400896 BFGS: 77 10:23:40 -151.794165 84.335325 BFGS: 78 10:23:41 -153.318349 84.485042 BFGS: 79 10:23:41 -154.919627 83.572322 BFGS: 80 10:23:42 -156.631037 81.185439 BFGS: 81 10:23:42 -158.509184 76.645826 BFGS: 82 10:23:43 -160.547808 68.906101 BFGS: 83 10:23:43 -162.391918 58.252365 BFGS: 84 10:23:43 -164.139405 43.437215 BFGS: 85 10:23:44 -165.652471 24.543617 BFGS: 86 10:23:44 -166.444260 15.629649 BFGS: 87 10:23:45 -167.036372 9.840276 BFGS: 88 10:23:45 -167.364814 9.892167 BFGS: 89 10:23:46 -167.881154 10.999483 BFGS: 90 10:23:46 -168.502813 9.741811 BFGS: 91 10:23:47 -168.917750 6.832560 BFGS: 92 10:23:47 -169.157762 3.238957 BFGS: 93 10:23:48 -169.228791 0.546284 BFGS: 94 10:23:48 -169.233097 0.231018 BFGS: 95 10:23:48 -169.233880 0.012117 BFGS: 96 10:23:49 -169.233881 0.006953 BFGS: 97 10:23:49 -169.233881 0.000296 BFGS: 98 10:23:50 -169.233881 0.000013 BFGS: 99 10:23:50 -169.233881 0.000000 BFGS: 100 10:23:51 -169.233881 0.000000 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