element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:35:57 -305.958304 0.5167 BFGS: 1 15:35:57 -306.027625 0.4428 BFGS: 2 15:35:57 -306.264552 0.2768 BFGS: 3 15:35:57 -306.292912 0.2630 BFGS: 4 15:35:57 -306.406589 0.1806 BFGS: 5 15:35:57 -306.425704 0.1812 BFGS: 6 15:35:57 -306.441950 0.1896 BFGS: 7 15:35:57 -306.453785 0.1452 BFGS: 8 15:35:57 -306.460524 0.0626 BFGS: 9 15:35:57 -306.462328 0.0484 BFGS: 10 15:35:57 -306.463183 0.0477 BFGS: 11 15:35:57 -306.464179 0.0470 BFGS: 12 15:35:57 -306.465106 0.0465 BFGS: 13 15:35:57 -306.465695 0.0466 BFGS: 14 15:35:57 -306.466021 0.0469 BFGS: 15 15:35:57 -306.466282 0.0471 BFGS: 16 15:35:57 -306.466566 0.0473 BFGS: 17 15:35:57 -306.466912 0.0471 BFGS: 18 15:35:58 -306.467421 0.0463 BFGS: 19 15:35:58 -306.468247 0.0445 BFGS: 20 15:35:58 -306.469480 0.0574 BFGS: 21 15:35:58 -306.470938 0.0601 BFGS: 22 15:35:58 -306.472292 0.0444 BFGS: 23 15:35:58 -306.473488 0.0469 BFGS: 24 15:35:58 -306.474677 0.0462 BFGS: 25 15:35:58 -306.475767 0.0415 BFGS: 26 15:35:58 -306.476530 0.0370 BFGS: 27 15:35:58 -306.477055 0.0340 BFGS: 28 15:35:58 -306.477605 0.0306 BFGS: 29 15:35:58 -306.478392 0.0330 BFGS: 30 15:35:58 -306.479428 0.0397 BFGS: 31 15:35:58 -306.480569 0.0522 BFGS: 32 15:35:58 -306.481690 0.0519 BFGS: 33 15:35:58 -306.482755 0.0386 BFGS: 34 15:35:58 -306.483575 0.0266 BFGS: 35 15:35:58 -306.483965 0.0178 BFGS: 36 15:35:58 -306.484088 0.0115 BFGS: 37 15:35:58 -306.484138 0.0113 BFGS: 38 15:35:58 -306.484178 0.0108 BFGS: 39 15:35:58 -306.484208 0.0103 BFGS: 40 15:35:58 -306.484232 0.0098 BFGS: 41 15:35:58 -306.484258 0.0092 BFGS: 42 15:35:58 -306.484293 0.0085 BFGS: 43 15:35:58 -306.484332 0.0078 BFGS: 44 15:35:58 -306.484365 0.0073 BFGS: 45 15:35:58 -306.484393 0.0067 BFGS: 46 15:35:58 -306.484425 0.0067 BFGS: 47 15:35:58 -306.484464 0.0065 BFGS: 48 15:35:58 -306.484500 0.0076 BFGS: 49 15:35:58 -306.484528 0.0069 BFGS: 50 15:35:58 -306.484550 0.0050 BFGS: 51 15:35:58 -306.484570 0.0050 BFGS: 52 15:35:59 -306.484584 0.0033 BFGS: 53 15:35:59 -306.484589 0.0028 BFGS: 54 15:35:59 -306.484591 0.0020 BFGS: 55 15:35:59 -306.484591 0.0010 BFGS: 56 15:35:59 -306.484592 0.0003 BFGS: 57 15:35:59 -306.484592 0.0002 BFGS: 58 15:35:59 -306.484592 0.0001 BFGS: 59 15:35:59 -306.484592 0.0001 BFGS: 60 15:35:59 -306.484592 0.0000 BFGS: 61 15:35:59 -306.484592 0.0000 BFGS: 62 15:35:59 -306.484592 0.0000 BFGS: 63 15:35:59 -306.484592 0.0000 BFGS: 64 15:35:59 -306.484592 0.0000 BFGS: 65 15:35:59 -306.484592 0.0000 BFGS: 66 15:35:59 -306.484592 0.0000 BFGS: 67 15:35:59 -306.484592 0.0000 BFGS: 68 15:35:59 -306.484592 0.0000 BFGS: 69 15:35:59 -306.484592 0.0000 BFGS: 70 15:35:59 -306.484592 0.0000 BFGS: 71 15:35:59 -306.484592 0.0000 BFGS: 72 15:35:59 -306.484592 0.0000 BFGS: 73 15:35:59 -306.484592 0.0000 BFGS: 74 15:35:59 -306.484592 0.0000 BFGS: 75 15:35:59 -306.484592 0.0000 BFGS: 76 15:35:59 -306.484592 0.0000 BFGS: 77 15:35:59 -306.484592 0.0000 BFGS: 78 15:35:59 -306.484592 0.0000 BFGS: 79 15:35:59 -306.484592 0.0000 BFGS: 80 15:35:59 -306.484592 0.0000 BFGS: 81 15:35:59 -306.484592 0.0000 Minimization converged after 81 steps. Maximum force component: 8.457523743843341e-09 eV/Angstrom Maximum stress component: 2.491552870604079e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.26228390e-01] [6.66666663e-01 3.33333337e-01 5.73771610e-01] [3.33333330e-01 6.66666670e-01 5.73932909e-01] [6.66666663e-01 3.33333337e-01 4.26067091e-01] [1.33617467e-01 8.66382533e-01 4.99992042e-01] [1.33617467e-01 2.67234943e-01 4.99992042e-01] [7.32765057e-01 8.66382533e-01 4.99992042e-01] [8.66382527e-01 1.33617473e-01 5.00007958e-01] [2.67234936e-01 1.33617473e-01 5.00007958e-01] [8.66382527e-01 7.32765064e-01 5.00007958e-01] [2.07491234e-01 7.92508766e-01 6.25520468e-01] [2.07491234e-01 4.14982479e-01 6.25520468e-01] [5.85017521e-01 7.92508766e-01 6.25520468e-01] [7.92508759e-01 2.07491241e-01 3.74479532e-01] [4.14982472e-01 2.07491241e-01 3.74479532e-01] [7.92508759e-01 5.85017528e-01 3.74479532e-01] [2.07407977e-01 7.92592023e-01 3.74464606e-01] [2.07407977e-01 4.14815965e-01 3.74464606e-01] [5.85184035e-01 7.92592023e-01 3.74464606e-01] [7.92592016e-01 2.07407984e-01 6.25535394e-01] [4.14815958e-01 2.07407984e-01 6.25535394e-01] [7.92592016e-01 5.85184042e-01 6.25535394e-01] [6.19183662e-01 9.99377891e-01 2.88762477e-01] [6.22109267e-04 6.19805782e-01 2.88762477e-01] [3.80194218e-01 3.80816338e-01 2.88762477e-01] [9.99377884e-01 6.19183669e-01 7.11237523e-01] [6.19805775e-01 6.22115934e-04 7.11237523e-01] [3.80816331e-01 3.80194225e-01 7.11237523e-01] [3.80816331e-01 6.22115934e-04 7.11237523e-01] [9.99377884e-01 3.80194225e-01 7.11237523e-01] [6.19805775e-01 6.19183669e-01 7.11237523e-01] [6.22109267e-04 3.80816338e-01 2.88762477e-01] [3.80194218e-01 9.99377891e-01 2.88762477e-01] [6.19183662e-01 6.19805782e-01 2.88762477e-01] [7.57272702e-01 7.57190570e-01 1.67347290e-01] [2.42809430e-01 8.21416465e-05 1.67347290e-01] [9.99917858e-01 2.42727298e-01 1.67347290e-01] [7.57190564e-01 7.57272709e-01 8.32652710e-01] [8.21349798e-05 2.42809436e-01 8.32652710e-01] [2.42727291e-01 9.99917865e-01 8.32652710e-01] [2.42727291e-01 2.42809436e-01 8.32652710e-01] [7.57190564e-01 9.99917865e-01 8.32652710e-01] [8.21349798e-05 7.57272709e-01 8.32652710e-01] [2.42809430e-01 2.42727298e-01 1.67347290e-01] [9.99917858e-01 7.57190570e-01 1.67347290e-01] [7.57272702e-01 8.21416465e-05 1.67347290e-01] [5.74602184e-01 9.07991519e-01 5.53353686e-02] [9.20084814e-02 6.66610676e-01 5.53353686e-02] [3.33389324e-01 4.25397816e-01 5.53353686e-02] [9.07991512e-01 5.74602191e-01 9.44664631e-01] [6.66610669e-01 9.20084880e-02 9.44664631e-01] [4.25397809e-01 3.33389331e-01 9.44664631e-01] [4.25397809e-01 9.20084880e-02 9.44664631e-01] [9.07991512e-01 3.33389331e-01 9.44664631e-01] [6.66610669e-01 5.74602191e-01 9.44664631e-01] [9.20084814e-02 4.25397816e-01 5.53353686e-02] [3.33389324e-01 9.07991519e-01 5.53353686e-02] [5.74602184e-01 6.66610676e-01 5.53353686e-02]] cellpar = Cell([[10.078359092970857, -2.839865678937568e-18, -7.888487097609282e-37], [-5.039179546485428, 8.72811500297466, 1.0844000426300864e-37], [3.452685517461024e-37, -1.324957786755358e-38, 16.003151008877058]]) forces = [[-1.18302970e-46 4.53984125e-48 -5.48332678e-09] [ 1.18302970e-46 -4.53984125e-48 5.48332678e-09] [ 4.96901467e-31 -5.73772392e-31 8.45752374e-09] [-5.79718379e-31 -1.43443098e-31 -8.45752374e-09] [ 2.61012658e-09 -1.50695728e-09 -4.91050968e-09] [-6.03472344e-27 3.01391456e-09 -4.91050968e-09] [-2.61012658e-09 -1.50695728e-09 -4.91050968e-09] [-2.61012658e-09 1.50695728e-09 4.91050968e-09] [ 2.61012658e-09 1.50695728e-09 4.91050968e-09] [-2.54484753e-25 -3.01391456e-09 4.91050968e-09] [ 4.00660413e-09 -2.31321397e-09 -3.49905200e-09] [-1.02234757e-25 4.62642794e-09 -3.49905200e-09] [-4.00660413e-09 -2.31321397e-09 -3.49905200e-09] [-4.00660413e-09 2.31321397e-09 3.49905200e-09] [ 4.00660413e-09 2.31321397e-09 3.49905200e-09] [ 1.02234757e-25 -4.62642794e-09 3.49905200e-09] [-1.42281405e-09 8.21462077e-10 6.83472879e-09] [ 2.12648131e-25 -1.64292415e-09 6.83472879e-09] [ 1.42281405e-09 8.21462077e-10 6.83472879e-09] [ 1.42281405e-09 -8.21462077e-10 -6.83472879e-09] [-1.42281405e-09 -8.21462077e-10 -6.83472879e-09] [-2.12648131e-25 1.64292415e-09 -6.83472879e-09] [ 2.31069244e-09 -4.54108241e-10 -3.96066399e-09] [-7.62076948e-10 2.22817248e-09 -3.96066399e-09] [-1.54861549e-09 -1.77406423e-09 -3.96066399e-09] [-1.54861549e-09 1.77406423e-09 3.96066399e-09] [ 2.31069244e-09 4.54108241e-10 3.96066399e-09] [-7.62076948e-10 -2.22817248e-09 3.96066399e-09] [-2.31069244e-09 4.54108241e-10 3.96066399e-09] [ 7.62076948e-10 -2.22817248e-09 3.96066399e-09] [ 1.54861549e-09 1.77406423e-09 3.96066399e-09] [ 1.54861549e-09 -1.77406423e-09 -3.96066399e-09] [-2.31069244e-09 -4.54108241e-10 -3.96066399e-09] [ 7.62076948e-10 2.22817248e-09 -3.96066399e-09] [-3.26216629e-09 2.03117630e-10 1.25970388e-09] [ 1.45517812e-09 -2.92667769e-09 1.25970388e-09] [ 1.80698817e-09 2.72356006e-09 1.25970388e-09] [ 1.80698817e-09 -2.72356006e-09 -1.25970388e-09] [-3.26216629e-09 -2.03117630e-10 -1.25970388e-09] [ 1.45517812e-09 2.92667769e-09 -1.25970388e-09] [ 3.26216629e-09 -2.03117630e-10 -1.25970388e-09] [-1.45517812e-09 2.92667769e-09 -1.25970388e-09] [-1.80698817e-09 -2.72356006e-09 -1.25970388e-09] [-1.80698817e-09 2.72356006e-09 1.25970388e-09] [ 3.26216629e-09 2.03117630e-10 1.25970388e-09] [-1.45517812e-09 -2.92667769e-09 1.25970388e-09] [ 5.18785956e-10 8.31553157e-10 -3.45134443e-10] [-9.79539136e-10 3.35052390e-11 -3.45134443e-10] [ 4.60753180e-10 -8.65058396e-10 -3.45134443e-10] [ 4.60753180e-10 8.65058396e-10 3.45134443e-10] [ 5.18785956e-10 -8.31553157e-10 3.45134443e-10] [-9.79539136e-10 -3.35052390e-11 3.45134443e-10] [-5.18785956e-10 -8.31553157e-10 3.45134443e-10] [ 9.79539136e-10 -3.35052390e-11 3.45134443e-10] [-4.60753180e-10 8.65058396e-10 3.45134443e-10] [-4.60753180e-10 -8.65058396e-10 -3.45134443e-10] [-5.18785956e-10 8.31553157e-10 -3.45134443e-10] [ 9.79539136e-10 3.35052390e-11 -3.45134443e-10]] stress = [-4.70854087e-12 -4.70854087e-12 2.49155287e-11 6.08205290e-48 3.87719712e-48 -2.52762667e-29] energy per atom = -2.1209722527428605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0