element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:21:53 -563.355294 0.874264 BFGS: 1 15:21:54 -563.823260 0.858251 BFGS: 2 15:21:55 -565.288550 0.786037 BFGS: 3 15:21:56 -566.350046 0.685284 BFGS: 4 15:21:57 -567.200041 0.596512 BFGS: 5 15:21:59 -567.988226 0.640490 BFGS: 6 15:22:01 -568.746602 0.720639 BFGS: 7 15:22:02 -569.414329 0.759361 BFGS: 8 15:22:03 -570.066025 0.691664 BFGS: 9 15:22:05 -570.887156 0.463244 BFGS: 10 15:22:06 -571.594486 0.255071 BFGS: 11 15:22:08 -571.634499 0.244635 BFGS: 12 15:22:09 -571.642364 0.244023 BFGS: 13 15:22:11 -571.667097 0.246776 BFGS: 14 15:22:13 -571.683444 0.252309 BFGS: 15 15:22:14 -571.696933 0.257870 BFGS: 16 15:22:17 -571.708782 0.259427 BFGS: 17 15:22:18 -571.731373 0.256486 BFGS: 18 15:22:19 -571.755496 0.250241 BFGS: 19 15:22:21 -571.781622 0.242339 BFGS: 20 15:22:22 -571.809172 0.233429 BFGS: 21 15:22:24 -571.837640 0.224244 BFGS: 22 15:22:25 -571.866512 0.214261 BFGS: 23 15:22:27 -571.895417 0.204338 BFGS: 24 15:22:28 -571.923888 0.193451 BFGS: 25 15:22:30 -571.951682 0.182650 BFGS: 26 15:22:32 -571.978493 0.171563 BFGS: 27 15:22:34 -572.004086 0.160216 BFGS: 28 15:22:35 -572.028380 0.149478 BFGS: 29 15:22:37 -572.051233 0.138346 BFGS: 30 15:22:39 -572.072451 0.126664 BFGS: 31 15:22:40 -572.091951 0.115151 BFGS: 32 15:22:42 -572.109725 0.103838 BFGS: 33 15:22:44 -572.125737 0.092322 BFGS: 34 15:22:45 -572.139917 0.080693 BFGS: 35 15:22:46 -572.152231 0.068930 BFGS: 36 15:22:47 -572.163297 0.062303 BFGS: 37 15:22:49 -572.171958 0.052347 BFGS: 38 15:22:50 -572.179142 0.041859 BFGS: 39 15:22:52 -572.184699 0.030720 BFGS: 40 15:22:53 -572.188632 0.020192 BFGS: 41 15:22:55 -572.190956 0.009654 BFGS: 42 15:22:56 -572.191608 0.000593 BFGS: 43 15:22:57 -572.191611 0.000324 BFGS: 44 15:22:59 -572.191612 0.000239 BFGS: 45 15:23:00 -572.191612 0.000074 BFGS: 46 15:23:01 -572.191612 0.000026 BFGS: 47 15:23:02 -572.191612 0.000003 BFGS: 48 15:23:03 -572.191612 0.000001 BFGS: 49 15:23:04 -572.191612 0.000000 BFGS: 50 15:23:05 -572.191612 0.000000 Minimization converged after 50 steps. Maximum force component: 1.107587453483764e-09 eV/Angstrom Maximum stress component: 5.098688028040484e-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', '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. 0. 0. ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [0.75 0.25 0.75 ] [0.25 0.25 0.25 ] [0.25 0.75 0.75 ] [0.75 0.75 0.25 ] [0.90465451 0.90465451 0.90465451] [0.09534549 0.59534549 0.40465451] [0.59534549 0.40465451 0.09534549] [0.40465451 0.09534549 0.59534549] [0.65465451 0.15465451 0.84534549] [0.34534549 0.34534549 0.34534549] [0.15465451 0.84534549 0.65465451] [0.84534549 0.65465451 0.15465451] [0.15465451 0.65465451 0.84534549] [0.65465451 0.84534549 0.15465451] [0.84534549 0.15465451 0.65465451] [0.59534549 0.09534549 0.40465451] [0.09534549 0.40465451 0.59534549] [0.40465451 0.59534549 0.09534549] [0.90465451 0.40465451 0.40465451] [0.09534549 0.09534549 0.90465451] [0.59534549 0.90465451 0.59534549] [0.65465451 0.65465451 0.34534549] [0.34534549 0.84534549 0.84534549] [0.15465451 0.34534549 0.15465451] [0.15465451 0.15465451 0.34534549] [0.65465451 0.34534549 0.65465451] [0.59534549 0.59534549 0.90465451] [0.09534549 0.90465451 0.09534549] [0.40465451 0.90465451 0.40465451] [0.90465451 0.09534549 0.09534549] [0.84534549 0.34534549 0.84534549] [0.34534549 0.65465451 0.65465451] [0.34534549 0.15465451 0.15465451] [0.90465451 0.59534549 0.59534549] [0.40465451 0.40465451 0.90465451] [0.84534549 0.84534549 0.34534549] [0.44079557 0.44079557 0.25800443] [0.55920443 0.05920443 0.75800443] [0.05920443 0.94079557 0.74199557] [0.94079557 0.55920443 0.24199557] [0.25800443 0.44079557 0.44079557] [0.75800443 0.55920443 0.05920443] [0.74199557 0.05920443 0.94079557] [0.24199557 0.94079557 0.55920443] [0.44079557 0.25800443 0.44079557] [0.05920443 0.75800443 0.55920443] [0.94079557 0.74199557 0.05920443] [0.55920443 0.24199557 0.94079557] [0.19079557 0.69079557 0.49199557] [0.80920443 0.80920443 0.99199557] [0.69079557 0.30920443 0.00800443] [0.30920443 0.19079557 0.50800443] [0.19079557 0.50800443 0.30920443] [0.30920443 0.00800443 0.69079557] [0.80920443 0.99199557 0.80920443] [0.69079557 0.49199557 0.19079557] [0.00800443 0.69079557 0.30920443] [0.50800443 0.30920443 0.19079557] [0.49199557 0.19079557 0.69079557] [0.99199557 0.80920443 0.80920443] [0.69079557 0.19079557 0.49199557] [0.19079557 0.30920443 0.50800443] [0.30920443 0.69079557 0.00800443] [0.49199557 0.69079557 0.19079557] [0.50800443 0.19079557 0.30920443] [0.00800443 0.30920443 0.69079557] [0.19079557 0.49199557 0.69079557] [0.30920443 0.50800443 0.19079557] [0.69079557 0.00800443 0.30920443] [0.05920443 0.55920443 0.75800443] [0.55920443 0.94079557 0.24199557] [0.94079557 0.05920443 0.74199557] [0.05920443 0.74199557 0.94079557] [0.94079557 0.24199557 0.55920443] [0.55920443 0.75800443 0.05920443] [0.24199557 0.55920443 0.94079557] [0.74199557 0.94079557 0.05920443] [0.75800443 0.05920443 0.55920443] [0.44079557 0.94079557 0.75800443] [0.55920443 0.55920443 0.25800443] [0.05920443 0.44079557 0.24199557] [0.25800443 0.94079557 0.94079557] [0.74199557 0.55920443 0.44079557] [0.24199557 0.44079557 0.05920443] [0.44079557 0.75800443 0.94079557] [0.05920443 0.25800443 0.05920443] [0.55920443 0.74199557 0.44079557] [0.19079557 0.19079557 0.99199557] [0.80920443 0.30920443 0.49199557] [0.69079557 0.80920443 0.50800443] [0.19079557 0.00800443 0.80920443] [0.80920443 0.49199557 0.30920443] [0.69079557 0.99199557 0.69079557] [0.00800443 0.19079557 0.80920443] [0.50800443 0.80920443 0.69079557] [0.99199557 0.30920443 0.30920443] [0.69079557 0.69079557 0.99199557] [0.19079557 0.80920443 0.00800443] [0.50800443 0.69079557 0.80920443] [0.00800443 0.80920443 0.19079557] [0.19079557 0.99199557 0.19079557] [0.69079557 0.50800443 0.80920443] [0.05920443 0.05920443 0.25800443] [0.55920443 0.44079557 0.74199557] [0.05920443 0.24199557 0.44079557] [0.55920443 0.25800443 0.55920443] [0.24199557 0.05920443 0.44079557] [0.74199557 0.44079557 0.55920443] [0.94079557 0.44079557 0.75800443] [0.44079557 0.55920443 0.74199557] [0.75800443 0.44079557 0.94079557] [0.25800443 0.55920443 0.55920443] [0.94079557 0.25800443 0.94079557] [0.44079557 0.74199557 0.55920443] [0.30920443 0.80920443 0.49199557] [0.80920443 0.19079557 0.00800443] [0.80920443 0.00800443 0.19079557] [0.30920443 0.99199557 0.30920443] [0.99199557 0.19079557 0.19079557] [0.49199557 0.80920443 0.30920443] [0.80920443 0.69079557 0.50800443] [0.99199557 0.69079557 0.69079557] [0.80920443 0.50800443 0.69079557] [0.44079557 0.05920443 0.24199557] [0.44079557 0.24199557 0.05920443] [0.25800443 0.05920443 0.05920443] [0.94079557 0.94079557 0.25800443] [0.75800443 0.94079557 0.44079557] [0.94079557 0.75800443 0.44079557] [0.30920443 0.30920443 0.99199557] [0.30920443 0.49199557 0.80920443] [0.49199557 0.30920443 0.80920443]] cellpar = Cell([[14.576594881124342, -7.862636703118774e-32, 1.1656041075579556e-32], [-1.2296883148711186e-32, 14.576594881124342, -9.813784231279083e-19], [5.896623223649668e-35, -9.813784231279042e-19, 14.576594881124342]]) forces = [[ 1.49725336e-32 6.58791480e-31 -5.98901345e-32] [-2.02129204e-31 -4.79121076e-31 -8.60920684e-31] [-2.39560538e-31 2.99450673e-32 4.79121076e-31] [-1.79670404e-31 -1.67692377e-30 2.39560538e-31] [ 4.79121076e-31 1.07802242e-30 3.13487423e-31] [-6.51305213e-31 -9.80700953e-31 1.64697870e-31] [ 4.86607343e-31 -2.35817405e-31 -2.00725529e-31] [ 1.64697870e-31 7.43011982e-31 -1.03310482e-30] [-2.43386382e-10 -2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 -2.43386382e-10 2.43386382e-10] [-2.43386382e-10 2.43386382e-10 2.43386382e-10] [-2.43386382e-10 -2.43386382e-10 2.43386382e-10] [ 2.43386382e-10 2.43386382e-10 2.43386382e-10] [-2.43386382e-10 2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 -2.43386382e-10 -2.43386382e-10] [-2.43386382e-10 -2.43386382e-10 2.43386382e-10] [-2.43386382e-10 2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 -2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 -2.43386382e-10 2.43386382e-10] [-2.43386382e-10 2.43386382e-10 2.43386382e-10] [-2.43386382e-10 -2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 -2.43386382e-10 2.43386382e-10] [-2.43386382e-10 -2.43386382e-10 2.43386382e-10] [ 2.43386382e-10 2.43386382e-10 2.43386382e-10] [-2.43386382e-10 2.43386382e-10 -2.43386382e-10] [-2.43386382e-10 -2.43386382e-10 2.43386382e-10] [-2.43386382e-10 2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 -2.43386382e-10 2.43386382e-10] [-2.43386382e-10 -2.43386382e-10 -2.43386382e-10] [-2.43386382e-10 2.43386382e-10 2.43386382e-10] [ 2.43386382e-10 2.43386382e-10 2.43386382e-10] [ 2.43386382e-10 -2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 -2.43386382e-10 -2.43386382e-10] [-2.43386382e-10 2.43386382e-10 2.43386382e-10] [-2.43386382e-10 -2.43386382e-10 -2.43386382e-10] [ 2.43386382e-10 2.43386382e-10 2.43386382e-10] [ 2.43433107e-10 2.43433107e-10 -1.10758745e-09] [-2.43433107e-10 -2.43433107e-10 -1.10758745e-09] [-2.43433107e-10 2.43433107e-10 1.10758745e-09] [ 2.43433107e-10 -2.43433107e-10 1.10758745e-09] [-1.10758745e-09 2.43433107e-10 2.43433107e-10] [-1.10758745e-09 -2.43433107e-10 -2.43433107e-10] [ 1.10758745e-09 -2.43433107e-10 2.43433107e-10] [ 1.10758745e-09 2.43433107e-10 -2.43433107e-10] [ 2.43433107e-10 -1.10758745e-09 2.43433107e-10] [-2.43433107e-10 -1.10758745e-09 -2.43433107e-10] [ 2.43433107e-10 1.10758745e-09 -2.43433107e-10] [-2.43433107e-10 1.10758745e-09 2.43433107e-10] [ 2.43433107e-10 2.43433107e-10 1.10758745e-09] [-2.43433107e-10 -2.43433107e-10 1.10758745e-09] [ 2.43433107e-10 -2.43433107e-10 -1.10758745e-09] [-2.43433107e-10 2.43433107e-10 -1.10758745e-09] [ 2.43433107e-10 -1.10758745e-09 -2.43433107e-10] [-2.43433107e-10 -1.10758745e-09 2.43433107e-10] [-2.43433107e-10 1.10758745e-09 -2.43433107e-10] [ 2.43433107e-10 1.10758745e-09 2.43433107e-10] [-1.10758745e-09 2.43433107e-10 -2.43433107e-10] [-1.10758745e-09 -2.43433107e-10 2.43433107e-10] [ 1.10758745e-09 2.43433107e-10 2.43433107e-10] [ 1.10758745e-09 -2.43433107e-10 -2.43433107e-10] [ 2.43433107e-10 2.43433107e-10 1.10758745e-09] [ 2.43433107e-10 -2.43433107e-10 -1.10758745e-09] [-2.43433107e-10 2.43433107e-10 -1.10758745e-09] [ 1.10758745e-09 2.43433107e-10 2.43433107e-10] [-1.10758745e-09 2.43433107e-10 -2.43433107e-10] [-1.10758745e-09 -2.43433107e-10 2.43433107e-10] [ 2.43433107e-10 1.10758745e-09 2.43433107e-10] [-2.43433107e-10 -1.10758745e-09 2.43433107e-10] [ 2.43433107e-10 -1.10758745e-09 -2.43433107e-10] [-2.43433107e-10 -2.43433107e-10 -1.10758745e-09] [-2.43433107e-10 2.43433107e-10 1.10758745e-09] [ 2.43433107e-10 -2.43433107e-10 1.10758745e-09] [-2.43433107e-10 1.10758745e-09 2.43433107e-10] [ 2.43433107e-10 1.10758745e-09 -2.43433107e-10] [-2.43433107e-10 -1.10758745e-09 -2.43433107e-10] [ 1.10758745e-09 -2.43433107e-10 2.43433107e-10] [ 1.10758745e-09 2.43433107e-10 -2.43433107e-10] [-1.10758745e-09 -2.43433107e-10 -2.43433107e-10] [ 2.43433107e-10 2.43433107e-10 -1.10758745e-09] [-2.43433107e-10 -2.43433107e-10 -1.10758745e-09] [-2.43433107e-10 2.43433107e-10 1.10758745e-09] [-1.10758745e-09 2.43433107e-10 2.43433107e-10] [ 1.10758745e-09 -2.43433107e-10 2.43433107e-10] [ 1.10758745e-09 2.43433107e-10 -2.43433107e-10] [ 2.43433107e-10 -1.10758745e-09 2.43433107e-10] [-2.43433107e-10 -1.10758745e-09 -2.43433107e-10] [-2.43433107e-10 1.10758745e-09 2.43433107e-10] [ 2.43433107e-10 2.43433107e-10 1.10758745e-09] [-2.43433107e-10 -2.43433107e-10 1.10758745e-09] [ 2.43433107e-10 -2.43433107e-10 -1.10758745e-09] [ 2.43433107e-10 -1.10758745e-09 -2.43433107e-10] [-2.43433107e-10 1.10758745e-09 -2.43433107e-10] [ 2.43433107e-10 1.10758745e-09 2.43433107e-10] [-1.10758745e-09 2.43433107e-10 -2.43433107e-10] [-1.10758745e-09 -2.43433107e-10 2.43433107e-10] [ 1.10758745e-09 -2.43433107e-10 -2.43433107e-10] [ 2.43433107e-10 2.43433107e-10 1.10758745e-09] [ 2.43433107e-10 -2.43433107e-10 -1.10758745e-09] [-1.10758745e-09 2.43433107e-10 -2.43433107e-10] [-1.10758745e-09 -2.43433107e-10 2.43433107e-10] [ 2.43433107e-10 1.10758745e-09 2.43433107e-10] [ 2.43433107e-10 -1.10758745e-09 -2.43433107e-10] [-2.43433107e-10 -2.43433107e-10 -1.10758745e-09] [-2.43433107e-10 2.43433107e-10 1.10758745e-09] [-2.43433107e-10 1.10758745e-09 2.43433107e-10] [-2.43433107e-10 -1.10758745e-09 -2.43433107e-10] [ 1.10758745e-09 -2.43433107e-10 2.43433107e-10] [ 1.10758745e-09 2.43433107e-10 -2.43433107e-10] [ 2.43433107e-10 2.43433107e-10 -1.10758745e-09] [ 2.43433107e-10 -2.43433107e-10 1.10758745e-09] [-1.10758745e-09 2.43433107e-10 2.43433107e-10] [-1.10758745e-09 -2.43433107e-10 -2.43433107e-10] [ 2.43433107e-10 -1.10758745e-09 2.43433107e-10] [ 2.43433107e-10 1.10758745e-09 -2.43433107e-10] [-2.43433107e-10 -2.43433107e-10 1.10758745e-09] [-2.43433107e-10 2.43433107e-10 -1.10758745e-09] [-2.43433107e-10 -1.10758745e-09 2.43433107e-10] [-2.43433107e-10 1.10758745e-09 -2.43433107e-10] [ 1.10758745e-09 2.43433107e-10 2.43433107e-10] [ 1.10758745e-09 -2.43433107e-10 -2.43433107e-10] [-2.43433107e-10 2.43433107e-10 -1.10758745e-09] [ 1.10758745e-09 2.43433107e-10 2.43433107e-10] [-2.43433107e-10 -1.10758745e-09 2.43433107e-10] [ 2.43433107e-10 -2.43433107e-10 1.10758745e-09] [ 2.43433107e-10 1.10758745e-09 -2.43433107e-10] [-1.10758745e-09 -2.43433107e-10 -2.43433107e-10] [ 2.43433107e-10 2.43433107e-10 -1.10758745e-09] [-1.10758745e-09 2.43433107e-10 2.43433107e-10] [ 2.43433107e-10 -1.10758745e-09 2.43433107e-10] [-2.43433107e-10 -2.43433107e-10 1.10758745e-09] [-2.43433107e-10 1.10758745e-09 -2.43433107e-10] [ 1.10758745e-09 -2.43433107e-10 -2.43433107e-10]] stress = [-5.09868803e-11 -5.09868803e-11 -5.09868803e-11 1.57191718e-27 -2.32042899e-34 6.03575663e-51] energy per atom = -4.207291264649907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0