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 15:37:45 -37.773554 22.188894 BFGS: 1 15:37:45 -43.634136 17.238981 BFGS: 2 15:37:45 -48.890797 12.521322 BFGS: 3 15:37:46 -52.482129 9.359079 BFGS: 4 15:37:46 -55.116298 7.636438 BFGS: 5 15:37:46 -57.093613 5.982084 BFGS: 6 15:37:46 -58.570947 4.396571 BFGS: 7 15:37:46 -59.653720 2.917274 BFGS: 8 15:37:46 -60.436377 2.390990 BFGS: 9 15:37:46 -61.016686 3.553401 BFGS: 10 15:37:46 -61.471520 4.481183 BFGS: 11 15:37:46 -61.871708 5.208947 BFGS: 12 15:37:46 -62.274449 5.956643 BFGS: 13 15:37:46 -62.698173 6.668785 BFGS: 14 15:37:47 -63.096789 7.275654 BFGS: 15 15:37:47 -63.521505 7.700750 BFGS: 16 15:37:47 -63.977122 8.036971 BFGS: 17 15:37:47 -64.464203 8.299644 BFGS: 18 15:37:48 -64.981808 8.534596 BFGS: 19 15:37:48 -65.531289 8.756214 BFGS: 20 15:37:48 -66.116135 8.974557 BFGS: 21 15:37:48 -66.737601 9.190227 BFGS: 22 15:37:49 -67.400991 9.413244 BFGS: 23 15:37:49 -68.111932 9.663639 BFGS: 24 15:37:50 -68.878173 9.913344 BFGS: 25 15:37:50 -69.706905 10.181706 BFGS: 26 15:37:51 -70.608216 10.474406 BFGS: 27 15:37:51 -71.593904 10.790888 BFGS: 28 15:37:51 -72.680261 11.148277 BFGS: 29 15:37:52 -73.884919 11.531487 BFGS: 30 15:37:53 -75.231547 11.956825 BFGS: 31 15:37:53 -76.749510 12.464311 BFGS: 32 15:37:54 -78.469613 13.044753 BFGS: 33 15:37:54 -80.436769 13.698234 BFGS: 34 15:37:55 -82.698321 14.424942 BFGS: 35 15:37:55 -85.306206 15.233330 BFGS: 36 15:37:56 -88.309730 16.161883 BFGS: 37 15:37:56 -91.704185 17.181206 BFGS: 38 15:37:56 -95.302443 18.250657 BFGS: 39 15:37:56 -98.179257 19.171782 BFGS: 40 15:37:57 -100.150397 19.855677 BFGS: 41 15:37:57 -101.788040 20.446192 BFGS: 42 15:37:57 -103.312093 21.022966 BFGS: 43 15:37:58 -104.794338 21.605893 BFGS: 44 15:37:58 -106.255544 22.170725 BFGS: 45 15:37:58 -107.701215 22.741154 BFGS: 46 15:37:59 -109.134021 23.317153 BFGS: 47 15:37:59 -110.556896 23.925328 BFGS: 48 15:37:59 -111.969672 24.511193 BFGS: 49 15:37:59 -113.373510 25.099745 BFGS: 50 15:38:00 -114.769133 25.689707 BFGS: 51 15:38:00 -116.157317 26.277980 BFGS: 52 15:38:00 -117.538257 26.862545 BFGS: 53 15:38:00 -118.912893 27.441030 BFGS: 54 15:38:01 -120.282537 28.009129 BFGS: 55 15:38:01 -121.647538 28.576327 BFGS: 56 15:38:01 -123.008343 29.113113 BFGS: 57 15:38:01 -124.365429 29.626795 BFGS: 58 15:38:02 -125.719494 30.111678 BFGS: 59 15:38:02 -127.072100 32.948901 BFGS: 60 15:38:02 -128.423790 36.022846 BFGS: 61 15:38:03 -129.774533 39.171491 BFGS: 62 15:38:03 -131.126587 42.384004 BFGS: 63 15:38:04 -132.478930 45.656898 BFGS: 64 15:38:04 -133.831429 48.975486 BFGS: 65 15:38:04 -135.184576 52.330306 BFGS: 66 15:38:05 -136.538663 55.691030 BFGS: 67 15:38:05 -137.893499 59.044337 BFGS: 68 15:38:06 -139.249534 62.367686 BFGS: 69 15:38:06 -140.607362 65.634728 BFGS: 70 15:38:07 -141.968736 68.819343 BFGS: 71 15:38:07 -143.333954 71.878092 BFGS: 72 15:38:07 -144.706299 74.772191 BFGS: 73 15:38:08 -146.085634 77.447356 BFGS: 74 15:38:08 -147.477083 79.835155 BFGS: 75 15:38:08 -148.886563 81.852018 BFGS: 76 15:38:08 -150.320941 83.400896 BFGS: 77 15:38:09 -151.794165 84.335325 BFGS: 78 15:38:09 -153.318349 84.485042 BFGS: 79 15:38:09 -154.919627 83.572322 BFGS: 80 15:38:10 -156.631037 81.185439 BFGS: 81 15:38:10 -158.509184 76.645826 BFGS: 82 15:38:10 -160.547808 68.906101 BFGS: 83 15:38:11 -162.391918 58.252365 BFGS: 84 15:38:11 -164.139405 43.437215 BFGS: 85 15:38:12 -165.652471 24.543617 BFGS: 86 15:38:12 -166.444260 15.629649 BFGS: 87 15:38:12 -167.036372 9.840276 BFGS: 88 15:38:13 -167.364814 9.892167 BFGS: 89 15:38:13 -167.881154 10.999483 BFGS: 90 15:38:13 -168.502813 9.741811 BFGS: 91 15:38:14 -168.917750 6.832560 BFGS: 92 15:38:14 -169.157762 3.238957 BFGS: 93 15:38:14 -169.228791 0.546284 BFGS: 94 15:38:14 -169.233097 0.231018 BFGS: 95 15:38:15 -169.233880 0.012117 BFGS: 96 15:38:15 -169.233881 0.006953 BFGS: 97 15:38:15 -169.233881 0.000296 BFGS: 98 15:38:16 -169.233881 0.000013 BFGS: 99 15:38:16 -169.233881 0.000000 BFGS: 100 15:38:16 -169.233881 0.000000 Minimization converged after 100 steps. Maximum force component: 2.5471361885020505e-09 eV/Angstrom Maximum stress component: 1.1323605709941062e-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] [5.18712354e-17 5.00000000e-01 1.66666667e-01] [5.00000000e-01 5.00000000e-01 8.33333333e-01]] cellpar = Cell([[4.280688576749166, -1.822204823204911e-17, -5.2481020729347754e-36], [-2.140344288374583, 3.7071850531546304, -2.991581674673869e-36], [-5.087884510656385e-35, 3.6840343077986577e-35, 3.2211057827360765]]) forces = [[-1.52621737e-26 -2.54713619e-09 3.85839420e-45] [ 2.20588465e-09 1.27356809e-09 -4.63360028e-45] [-2.20588465e-09 1.27356809e-09 6.77601180e-30] [ 1.52621737e-26 2.54713619e-09 -3.85839420e-45] [-2.20588465e-09 -1.27356809e-09 -3.38800590e-30] [ 2.20588465e-09 -1.27356809e-09 6.77601180e-30] [ 1.74471506e-29 9.74817786e-31 1.69400295e-30] [ 3.37686787e-30 -7.79854228e-30 7.67318573e-66] [ 2.25124524e-30 -1.16978134e-29 1.69400295e-30]] stress = [ 1.13236057e-10 1.13236057e-10 9.88275876e-11 -8.80825578e-32 2.01450826e-45 -6.84176886e-27] energy per atom = -18.803764592872195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0