element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:07:59 -104.536863 0.8728 BFGS: 1 16:07:59 -104.677034 0.3977 BFGS: 2 16:07:59 -104.729015 0.2333 BFGS: 3 16:07:59 -104.750400 0.2632 BFGS: 4 16:07:59 -104.780402 0.2946 BFGS: 5 16:07:59 -104.789126 0.3093 BFGS: 6 16:07:59 -104.807725 0.3264 BFGS: 7 16:07:59 -104.837153 0.4594 BFGS: 8 16:07:59 -104.883411 0.5406 BFGS: 9 16:07:59 -104.984841 0.5093 BFGS: 10 16:07:59 -105.066421 0.5767 BFGS: 11 16:07:59 -105.157007 0.6647 BFGS: 12 16:07:59 -105.247382 0.7458 BFGS: 13 16:07:59 -105.332546 0.8278 BFGS: 14 16:07:59 -105.409029 0.9688 BFGS: 15 16:07:59 -105.433884 1.3222 BFGS: 16 16:07:59 -105.455187 1.0218 BFGS: 17 16:07:59 -105.500539 0.9291 BFGS: 18 16:07:59 -105.519523 1.0523 BFGS: 19 16:07:59 -105.529436 1.0646 BFGS: 20 16:07:59 -105.552385 1.0745 BFGS: 21 16:07:59 -105.573980 1.0668 BFGS: 22 16:07:59 -105.594886 1.0460 BFGS: 23 16:08:00 -105.614543 1.0139 BFGS: 24 16:08:00 -105.632068 0.9725 BFGS: 25 16:08:00 -105.646580 0.9229 BFGS: 26 16:08:00 -105.657296 0.8653 BFGS: 27 16:08:00 -105.663593 0.7962 BFGS: 28 16:08:00 -105.665478 0.8098 BFGS: 29 16:08:00 -105.666579 0.8387 BFGS: 30 16:08:00 -105.666943 0.8408 BFGS: 31 16:08:00 -105.667270 0.8346 BFGS: 32 16:08:00 -105.667319 0.8303 BFGS: 33 16:08:00 -105.667373 0.8207 BFGS: 34 16:08:00 -105.667391 0.8187 BFGS: 35 16:08:00 -105.667550 0.8072 BFGS: 36 16:08:00 -105.667855 0.7936 BFGS: 37 16:08:00 -105.668765 0.7678 BFGS: 38 16:08:00 -105.671029 0.7497 BFGS: 39 16:08:00 -105.677023 0.7741 BFGS: 40 16:08:00 -105.689285 0.7972 BFGS: 41 16:08:00 -105.709380 0.8102 BFGS: 42 16:08:00 -105.739390 0.8103 BFGS: 43 16:08:00 -105.781605 0.7954 BFGS: 44 16:08:00 -105.838770 0.7600 BFGS: 45 16:08:00 -105.915074 0.6936 BFGS: 46 16:08:00 -106.018262 0.5803 BFGS: 47 16:08:00 -106.111094 0.4565 BFGS: 48 16:08:00 -106.172479 0.3113 BFGS: 49 16:08:00 -106.210276 0.2125 BFGS: 50 16:08:00 -106.223080 0.1259 BFGS: 51 16:08:00 -106.225672 0.0563 BFGS: 52 16:08:01 -106.226559 0.0122 BFGS: 53 16:08:01 -106.226657 0.0073 BFGS: 54 16:08:01 -106.226672 0.0040 BFGS: 55 16:08:01 -106.226675 0.0011 BFGS: 56 16:08:01 -106.226675 0.0002 BFGS: 57 16:08:01 -106.226675 0.0000 BFGS: 58 16:08:01 -106.226675 0.0000 BFGS: 59 16:08:01 -106.226675 0.0000 BFGS: 60 16:08:01 -106.226675 0.0000 BFGS: 61 16:08:01 -106.226675 0.0000 Minimization converged after 61 steps. Maximum force component: 6.6798556828687045e-09 eV/Angstrom Maximum stress component: 2.6827458674977025e-10 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'] basis = [[0. 0. 0.29087109] [0.66666667 0.33333333 0.62420443] [0.33333333 0.66666667 0.95753776] [1. 1. 0.70912891] [0.66666667 0.33333333 0.04246224] [0.33333333 0.66666667 0.37579557] [0.72927176 0.77152165 0.20804034] [0.22847835 0.95775011 0.20804034] [0.04224989 0.27072824 0.20804034] [0.39593843 0.10485498 0.54137367] [0.89514502 0.29108344 0.54137367] [0.70891656 0.60406157 0.54137367] [0.06260509 0.43818832 0.874707 ] [0.56181168 0.62441678 0.874707 ] [0.37558322 0.93739491 0.874707 ] [0.27072824 0.22847835 0.79195966] [0.77152165 0.04224989 0.79195966] [0.95775011 0.72927176 0.79195966] [0.93739491 0.56181168 0.125293 ] [0.43818832 0.37558322 0.125293 ] [0.62441678 0.06260509 0.125293 ] [0.60406157 0.89514502 0.45862633] [0.10485498 0.70891656 0.45862633] [0.29108344 0.39593843 0.45862633]] cellpar = Cell([[9.377691565715066, -1.7536982352695003e-10, 3.880742767677572e-17], [-4.688845782705654, 8.121319124852, 1.2433556559270864e-16], [2.36287752205895e-17, 4.781615513499122e-15, 5.78786316311061]]) forces = [[ 2.65161683e-27 5.36593442e-25 6.49512945e-10] [ 2.65202781e-27 5.36593442e-25 6.49512945e-10] [ 2.65187370e-27 5.36592997e-25 6.49512945e-10] [-2.65079487e-27 -5.36594154e-25 -6.49512945e-10] [-2.65161683e-27 -5.36593442e-25 -6.49512945e-10] [-2.65161683e-27 -5.36593442e-25 -6.49512945e-10] [-5.13907020e-09 -4.45858068e-09 1.97962054e-09] [ 6.43077923e-09 -2.22127500e-09 1.97962054e-09] [-1.29170904e-09 6.67985568e-09 1.97962054e-09] [-5.13907020e-09 -4.45858068e-09 1.97962054e-09] [ 6.43077923e-09 -2.22127500e-09 1.97962054e-09] [-1.29170904e-09 6.67985568e-09 1.97962054e-09] [-5.13907020e-09 -4.45858068e-09 1.97962054e-09] [ 6.43077923e-09 -2.22127500e-09 1.97962054e-09] [-1.29170904e-09 6.67985568e-09 1.97962054e-09] [ 5.13907020e-09 4.45858068e-09 -1.97962054e-09] [-6.43077923e-09 2.22127500e-09 -1.97962054e-09] [ 1.29170904e-09 -6.67985568e-09 -1.97962054e-09] [ 5.13907020e-09 4.45858068e-09 -1.97962054e-09] [-6.43077923e-09 2.22127500e-09 -1.97962054e-09] [ 1.29170904e-09 -6.67985568e-09 -1.97962054e-09] [ 5.13907020e-09 4.45858068e-09 -1.97962054e-09] [-6.43077923e-09 2.22127500e-09 -1.97962054e-09] [ 1.29170904e-09 -6.67985568e-09 -1.97962054e-09]] stress = [ 7.20539270e-11 7.20539270e-11 2.68274587e-10 8.12137341e-26 4.89945878e-26 -1.11801071e-26] energy per atom = -4.426111467274121 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0