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 16:39:56 -563.355294 0.8743 BFGS: 1 16:39:56 -563.823260 0.8583 BFGS: 2 16:39:56 -565.288550 0.7860 BFGS: 3 16:39:57 -566.350046 0.6853 BFGS: 4 16:39:57 -567.200041 0.5965 BFGS: 5 16:39:57 -567.988226 0.6405 BFGS: 6 16:39:58 -568.746602 0.7206 BFGS: 7 16:39:59 -569.414329 0.7594 BFGS: 8 16:39:59 -570.066025 0.6917 BFGS: 9 16:40:00 -570.887156 0.4632 BFGS: 10 16:40:01 -571.594486 0.2551 BFGS: 11 16:40:02 -571.634499 0.2446 BFGS: 12 16:40:03 -571.642364 0.2440 BFGS: 13 16:40:04 -571.667097 0.2468 BFGS: 14 16:40:04 -571.683444 0.2523 BFGS: 15 16:40:05 -571.696933 0.2579 BFGS: 16 16:40:05 -571.708782 0.2594 BFGS: 17 16:40:06 -571.731373 0.2565 BFGS: 18 16:40:07 -571.755496 0.2502 BFGS: 19 16:40:08 -571.781622 0.2423 BFGS: 20 16:40:09 -571.809172 0.2334 BFGS: 21 16:40:10 -571.837640 0.2242 BFGS: 22 16:40:10 -571.866512 0.2143 BFGS: 23 16:40:11 -571.895417 0.2043 BFGS: 24 16:40:11 -571.923888 0.1935 BFGS: 25 16:40:11 -571.951682 0.1826 BFGS: 26 16:40:12 -571.978493 0.1716 BFGS: 27 16:40:12 -572.004086 0.1602 BFGS: 28 16:40:12 -572.028380 0.1495 BFGS: 29 16:40:13 -572.051233 0.1383 BFGS: 30 16:40:13 -572.072451 0.1267 BFGS: 31 16:40:13 -572.091951 0.1152 BFGS: 32 16:40:14 -572.109725 0.1038 BFGS: 33 16:40:14 -572.125737 0.0923 BFGS: 34 16:40:15 -572.139917 0.0807 BFGS: 35 16:40:15 -572.152231 0.0689 BFGS: 36 16:40:16 -572.163297 0.0623 BFGS: 37 16:40:16 -572.171958 0.0523 BFGS: 38 16:40:17 -572.179142 0.0419 BFGS: 39 16:40:17 -572.184699 0.0307 BFGS: 40 16:40:18 -572.188632 0.0202 BFGS: 41 16:40:18 -572.190956 0.0097 BFGS: 42 16:40:19 -572.191608 0.0006 BFGS: 43 16:40:19 -572.191611 0.0003 BFGS: 44 16:40:20 -572.191612 0.0002 BFGS: 45 16:40:21 -572.191612 0.0001 BFGS: 46 16:40:22 -572.191612 0.0000 BFGS: 47 16:40:22 -572.191612 0.0000 BFGS: 48 16:40:23 -572.191612 0.0000 BFGS: 49 16:40:25 -572.191612 0.0000 BFGS: 50 16:40:26 -572.191612 0.0000 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