element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_ab3c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.9086', '1.1172017', '0.98455548', '77.5773', '0.010641679', '0.53360505', '0.60744634', '0.31325195', '0.6755573', '0.64374429', '0.65354344', '0.64086801', '0.21786432', '0.017112973', '0.27397605', '0.0079509819', '0.99712168', '0.7624509', '0.31369043', '0.13088159', '0.4325114'] Parameter values for parameter set 1: ['7.0564', '1.1713622', '0.96143926', '63.6435', '0.057988248', '0.78805242', '0.79734722', '0.078012218', '0.44051735', '0.42118786', '0.057064074', '0.79602423', '0.30396283', '0.30104058', '0.23891328', '0.20477451', '0.99884839', '0.78050211', '0.39343957', '0.1821394', '0.36887475'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.01064168 0. ] [0. 0.53360505 0.5 ] [0.39255366 0.31325195 0.3244427 ] [0.35625571 0.65354344 0.35913199] [0.78213568 0.01711297 0.72602395] [0.99204902 0.99712168 0.2375491 ] [0.68630957 0.13088159 0.5674886 ]] spacegroup = 5 cell = [[6.9086, 0, 0], [0, 7.7183, 0], [1.4632400856022, 0, 6.6426479706429]] ========================================= Step Time Energy fmax BFGS: 0 15:47:52 -178.793693 2.750985 BFGS: 1 15:47:52 -179.542246 1.391281 BFGS: 2 15:47:52 -179.757081 0.386396 BFGS: 3 15:47:52 -179.779894 0.293067 BFGS: 4 15:47:52 -179.800173 0.265774 BFGS: 5 15:47:52 -179.805726 0.250664 BFGS: 6 15:47:52 -179.818965 0.215368 BFGS: 7 15:47:52 -179.824999 0.195246 BFGS: 8 15:47:52 -179.835305 0.166476 BFGS: 9 15:47:52 -179.841568 0.120526 BFGS: 10 15:47:52 -179.844712 0.088075 BFGS: 11 15:47:52 -179.845898 0.079629 BFGS: 12 15:47:52 -179.846686 0.072681 BFGS: 13 15:47:52 -179.847454 0.062315 BFGS: 14 15:47:52 -179.848169 0.065312 BFGS: 15 15:47:52 -179.848831 0.052623 BFGS: 16 15:47:52 -179.849500 0.051197 BFGS: 17 15:47:52 -179.850188 0.047256 BFGS: 18 15:47:53 -179.850847 0.044525 BFGS: 19 15:47:53 -179.851447 0.052312 BFGS: 20 15:47:53 -179.852035 0.054098 BFGS: 21 15:47:53 -179.852661 0.043638 BFGS: 22 15:47:53 -179.853247 0.040352 BFGS: 23 15:47:53 -179.853615 0.028198 BFGS: 24 15:47:53 -179.853764 0.013562 BFGS: 25 15:47:53 -179.853828 0.014070 BFGS: 26 15:47:53 -179.853890 0.016617 BFGS: 27 15:47:53 -179.853973 0.015876 BFGS: 28 15:47:53 -179.854053 0.014190 BFGS: 29 15:47:53 -179.854103 0.010461 BFGS: 30 15:47:53 -179.854128 0.008734 BFGS: 31 15:47:53 -179.854148 0.010164 BFGS: 32 15:47:53 -179.854169 0.008750 BFGS: 33 15:47:53 -179.854186 0.007443 BFGS: 34 15:47:53 -179.854196 0.006767 BFGS: 35 15:47:53 -179.854205 0.006383 BFGS: 36 15:47:53 -179.854219 0.008073 BFGS: 37 15:47:53 -179.854240 0.008508 BFGS: 38 15:47:53 -179.854262 0.006268 BFGS: 39 15:47:53 -179.854274 0.004160 BFGS: 40 15:47:53 -179.854278 0.004146 BFGS: 41 15:47:53 -179.854279 0.004086 BFGS: 42 15:47:53 -179.854281 0.003934 BFGS: 43 15:47:53 -179.854283 0.003589 BFGS: 44 15:47:53 -179.854287 0.004334 BFGS: 45 15:47:54 -179.854293 0.005123 BFGS: 46 15:47:54 -179.854299 0.003929 BFGS: 47 15:47:54 -179.854302 0.002798 BFGS: 48 15:47:54 -179.854303 0.002956 BFGS: 49 15:47:54 -179.854303 0.002883 BFGS: 50 15:47:54 -179.854304 0.002739 BFGS: 51 15:47:54 -179.854305 0.002461 BFGS: 52 15:47:54 -179.854308 0.003084 BFGS: 53 15:47:54 -179.854313 0.003897 BFGS: 54 15:47:54 -179.854318 0.003188 BFGS: 55 15:47:54 -179.854320 0.001291 BFGS: 56 15:47:54 -179.854321 0.000187 BFGS: 57 15:47:54 -179.854321 0.000011 BFGS: 58 15:47:54 -179.854321 0.000002 BFGS: 59 15:47:54 -179.854321 0.000000 BFGS: 60 15:47:54 -179.854321 0.000000 BFGS: 61 15:47:54 -179.854321 0.000000 BFGS: 62 15:47:54 -179.854321 0.000000 Minimization converged after 62 steps. Maximum force component: 6.588442811499275e-09 eV/Angstrom Maximum stress component: 2.028702601652565e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.93338550e-02 0.00000000e+00] [5.00000000e-01 5.19333855e-01 2.61567177e-19] [1.59198198e-16 5.45653727e-01 5.00000000e-01] [5.00000000e-01 4.56537274e-02 5.00000000e-01] [3.95090326e-01 3.11165448e-01 3.15689758e-01] [6.04909674e-01 3.11165448e-01 6.84310242e-01] [8.95090326e-01 8.11165448e-01 3.15689758e-01] [1.04909674e-01 8.11165448e-01 6.84310242e-01] [3.53225132e-01 6.42727797e-01 3.66796343e-01] [6.46774868e-01 6.42727797e-01 6.33203657e-01] [8.53225132e-01 1.42727797e-01 3.66796343e-01] [1.46774868e-01 1.42727797e-01 6.33203657e-01] [7.89664152e-01 2.01138686e-02 7.21859120e-01] [2.10335848e-01 2.01138686e-02 2.78140880e-01] [2.89664152e-01 5.20113869e-01 7.21859120e-01] [7.10335848e-01 5.20113869e-01 2.78140880e-01] [9.93046178e-01 9.98017768e-01 2.35274300e-01] [6.95382183e-03 9.98017768e-01 7.64725700e-01] [4.93046178e-01 4.98017768e-01 2.35274300e-01] [5.06953822e-01 4.98017768e-01 7.64725700e-01] [6.84406669e-01 1.29516324e-01 5.72053861e-01] [3.15593331e-01 1.29516324e-01 4.27946139e-01] [1.84406669e-01 6.29516324e-01 5.72053861e-01] [8.15593331e-01 6.29516324e-01 4.27946139e-01]] cellpar = Cell([[6.9761668573668265, -6.08271122113299e-19, 0.018036979446223535], [-6.783936858511596e-19, 7.687926251043358, -1.0785703521146567e-18], [1.4948946970100956, -1.0562140023710142e-18, 6.635903150847026]]) forces = [[-3.25912647e-28 3.69341939e-09 -5.18164785e-28] [-3.25912647e-28 3.69341939e-09 -5.18164785e-28] [-1.39797456e-28 1.58426082e-09 -2.22262375e-28] [-1.39797456e-28 1.58426082e-09 -2.22262375e-28] [-1.71493500e-10 1.25363435e-09 3.80206097e-09] [ 1.71493500e-10 1.25363435e-09 -3.80206097e-09] [-1.71493500e-10 1.25363435e-09 3.80206097e-09] [ 1.71493500e-10 1.25363435e-09 -3.80206097e-09] [-6.58844281e-09 -9.93955203e-10 8.41858115e-10] [ 6.58844281e-09 -9.93955203e-10 -8.41858115e-10] [-6.58844281e-09 -9.93955203e-10 8.41858115e-10] [ 6.58844281e-09 -9.93955203e-10 -8.41858115e-10] [-5.59087623e-09 -3.61059866e-09 -2.99972194e-09] [ 5.59087623e-09 -3.61059866e-09 2.99972194e-09] [-5.59087623e-09 -3.61059866e-09 -2.99972194e-09] [ 5.59087623e-09 -3.61059866e-09 2.99972194e-09] [-5.61194097e-10 -4.56173911e-09 5.70575375e-09] [ 5.61194097e-10 -4.56173911e-09 -5.70575375e-09] [-5.61194097e-10 -4.56173911e-09 5.70575375e-09] [ 5.61194097e-10 -4.56173911e-09 -5.70575375e-09] [-3.50246369e-09 5.27381989e-09 2.61394467e-09] [ 3.50246369e-09 5.27381989e-09 -2.61394467e-09] [-3.50246369e-09 5.27381989e-09 2.61394467e-09] [ 3.50246369e-09 5.27381989e-09 -2.61394467e-09]] stress = [ 1.46388700e-10 2.02870260e-10 2.01761130e-10 1.42752537e-30 -3.16692236e-11 -8.62935562e-30] energy per atom = -7.493930032493226 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.05798825 0. ] [0. 0.78805242 0.5 ] [0.20265278 0.07801222 0.55948265] [0.57881214 0.05706407 0.20397577] [0.69603717 0.30104058 0.76108672] [0.79522549 0.99884839 0.21949789] [0.60656043 0.1821394 0.63112525]] spacegroup = 5 cell = [[7.0564, 0, 0], [0, 8.2656, 0], [3.0119239771333, 0, 6.0790657543713]] ========================================= Step Time Energy fmax BFGS: 0 15:48:03 -177.406967 4.568248 BFGS: 1 15:48:04 -179.056117 2.057463 BFGS: 2 15:48:04 -179.409829 0.611319 BFGS: 3 15:48:04 -179.432947 0.282886 BFGS: 4 15:48:04 -179.445125 0.186181 BFGS: 5 15:48:04 -179.451384 0.181410 BFGS: 6 15:48:04 -179.454464 0.192432 BFGS: 7 15:48:04 -179.458636 0.201118 BFGS: 8 15:48:05 -179.464417 0.206189 BFGS: 9 15:48:05 -179.471569 0.205294 BFGS: 10 15:48:05 -179.478592 0.197682 BFGS: 11 15:48:05 -179.485366 0.185881 BFGS: 12 15:48:05 -179.492209 0.175933 BFGS: 13 15:48:06 -179.500077 0.181646 BFGS: 14 15:48:06 -179.508283 0.181784 BFGS: 15 15:48:06 -179.516401 0.178882 BFGS: 16 15:48:06 -179.524442 0.174002 BFGS: 17 15:48:07 -179.532252 0.170977 BFGS: 18 15:48:07 -179.539569 0.164437 BFGS: 19 15:48:07 -179.546626 0.147035 BFGS: 20 15:48:08 -179.552711 0.132855 BFGS: 21 15:48:08 -179.557433 0.123379 BFGS: 22 15:48:08 -179.560643 0.131860 BFGS: 23 15:48:08 -179.562145 0.132783 BFGS: 24 15:48:08 -179.563949 0.124759 BFGS: 25 15:48:08 -179.566054 0.104541 BFGS: 26 15:48:08 -179.568153 0.086807 BFGS: 27 15:48:08 -179.570458 0.087277 BFGS: 28 15:48:08 -179.572721 0.080565 BFGS: 29 15:48:08 -179.574358 0.063822 BFGS: 30 15:48:08 -179.575269 0.039099 BFGS: 31 15:48:08 -179.575795 0.032029 BFGS: 32 15:48:08 -179.576111 0.018587 BFGS: 33 15:48:08 -179.576237 0.009772 BFGS: 34 15:48:08 -179.576265 0.007056 BFGS: 35 15:48:08 -179.576270 0.006380 BFGS: 36 15:48:08 -179.576274 0.005749 BFGS: 37 15:48:08 -179.576278 0.005055 BFGS: 38 15:48:08 -179.576280 0.004524 BFGS: 39 15:48:08 -179.576282 0.004148 BFGS: 40 15:48:08 -179.576284 0.003818 BFGS: 41 15:48:08 -179.576289 0.005072 BFGS: 42 15:48:08 -179.576296 0.007296 BFGS: 43 15:48:08 -179.576309 0.008659 BFGS: 44 15:48:08 -179.576324 0.007492 BFGS: 45 15:48:08 -179.576334 0.004309 BFGS: 46 15:48:08 -179.576338 0.003932 BFGS: 47 15:48:08 -179.576340 0.003783 BFGS: 48 15:48:08 -179.576343 0.003743 BFGS: 49 15:48:08 -179.576347 0.003787 BFGS: 50 15:48:09 -179.576352 0.003826 BFGS: 51 15:48:09 -179.576358 0.003682 BFGS: 52 15:48:09 -179.576361 0.003296 BFGS: 53 15:48:09 -179.576363 0.002884 BFGS: 54 15:48:09 -179.576363 0.002579 BFGS: 55 15:48:09 -179.576364 0.002311 BFGS: 56 15:48:09 -179.576365 0.001978 BFGS: 57 15:48:09 -179.576367 0.002627 BFGS: 58 15:48:09 -179.576370 0.003130 BFGS: 59 15:48:09 -179.576374 0.002509 BFGS: 60 15:48:10 -179.576376 0.001008 BFGS: 61 15:48:10 -179.576376 0.000160 BFGS: 62 15:48:11 -179.576377 0.000030 BFGS: 63 15:48:11 -179.576377 0.000008 BFGS: 64 15:48:11 -179.576377 0.000002 BFGS: 65 15:48:12 -179.576377 0.000000 BFGS: 66 15:48:12 -179.576377 0.000000 BFGS: 67 15:48:12 -179.576377 0.000000 Minimization converged after 67 steps. Maximum force component: 7.058120098796251e-09 eV/Angstrom Maximum stress component: 4.7575871371810486e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.32048916e-35 4.69818706e-02 0.00000000e+00] [5.00000000e-01 5.46981871e-01 4.45617662e-18] [1.00000000e+00 7.77626358e-01 5.00000000e-01] [5.00000000e-01 2.77626358e-01 5.00000000e-01] [1.99966782e-01 8.45653366e-02 5.74797013e-01] [8.00033218e-01 8.45653366e-02 4.25202987e-01] [6.99966782e-01 5.84565337e-01 5.74797013e-01] [3.00033218e-01 5.84565337e-01 4.25202987e-01] [5.71895267e-01 5.79993383e-02 2.26257292e-01] [4.28104733e-01 5.79993383e-02 7.73742708e-01] [7.18952670e-02 5.57999338e-01 2.26257292e-01] [9.28104733e-01 5.57999338e-01 7.73742708e-01] [6.98789222e-01 3.05881051e-01 7.42900980e-01] [3.01210778e-01 3.05881051e-01 2.57099020e-01] [1.98789222e-01 8.05881051e-01 7.42900980e-01] [8.01210778e-01 8.05881051e-01 2.57099020e-01] [7.97312466e-01 9.96557537e-01 2.20166557e-01] [2.02687534e-01 9.96557537e-01 7.79833443e-01] [2.97312466e-01 4.96557537e-01 2.20166557e-01] [7.02687534e-01 4.96557537e-01 7.79833443e-01] [6.16758496e-01 1.82817618e-01 6.21900000e-01] [3.83241504e-01 1.82817618e-01 3.78100000e-01] [1.16758496e-01 6.82817618e-01 6.21900000e-01] [8.83241504e-01 6.82817618e-01 3.78100000e-01]] cellpar = Cell([[6.9440506671222355, 3.984054168163726e-18, 0.1360935602801088], [4.659673905043079e-18, 8.312543012557686, 8.110839650904772e-18], [3.080043806740902, 7.671307982816228e-18, 6.288927226452446]]) forces = [[-1.43524483e-27 -2.56037969e-09 -2.49825223e-27] [-1.43524483e-27 -2.56037969e-09 -2.49825223e-27] [-1.13946492e-28 -2.03272833e-10 -1.98340430e-28] [-1.13946492e-28 -2.03272833e-10 -1.98340430e-28] [-1.72328720e-09 6.21625882e-10 4.97776637e-09] [ 1.72328720e-09 6.21625882e-10 -4.97776637e-09] [-1.72328720e-09 6.21625882e-10 4.97776637e-09] [ 1.72328720e-09 6.21625882e-10 -4.97776637e-09] [ 2.02374205e-09 7.05812010e-09 -3.52943524e-09] [-2.02374205e-09 7.05812010e-09 3.52943524e-09] [ 2.02374205e-09 7.05812010e-09 -3.52943524e-09] [-2.02374205e-09 7.05812010e-09 3.52943524e-09] [-1.30295672e-09 -3.37083060e-09 2.47069810e-09] [ 1.30295672e-09 -3.37083060e-09 -2.47069810e-09] [-1.30295672e-09 -3.37083060e-09 2.47069810e-09] [ 1.30295672e-09 -3.37083060e-09 -2.47069810e-09] [-2.19451131e-09 -2.63907517e-09 -3.09708804e-09] [ 2.19451131e-09 -2.63907517e-09 3.09708804e-09] [-2.19451131e-09 -2.63907517e-09 -3.09708804e-09] [ 2.19451131e-09 -2.63907517e-09 3.09708804e-09] [-8.50372148e-11 -2.88015804e-10 -3.20991904e-09] [ 8.50372148e-11 -2.88015804e-10 3.20991904e-09] [-8.50372148e-11 -2.88015804e-10 -3.20991904e-09] [ 8.50372148e-11 -2.88015804e-10 3.20991904e-09]] stress = [-4.58682224e-11 -4.75758714e-11 1.88894021e-11 2.88317510e-27 -5.97121013e-12 -9.16901038e-28] energy per atom = -7.482349021298181 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1