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 13:47:08 -305.958304 0.516656 BFGS: 1 13:47:09 -306.027625 0.442812 BFGS: 2 13:47:10 -306.264552 0.276832 BFGS: 3 13:47:10 -306.292912 0.263033 BFGS: 4 13:47:11 -306.406589 0.180586 BFGS: 5 13:47:11 -306.425704 0.181185 BFGS: 6 13:47:12 -306.441950 0.189640 BFGS: 7 13:47:12 -306.453785 0.145200 BFGS: 8 13:47:13 -306.460524 0.062646 BFGS: 9 13:47:14 -306.462328 0.048367 BFGS: 10 13:47:14 -306.463183 0.047676 BFGS: 11 13:47:14 -306.464179 0.046952 BFGS: 12 13:47:15 -306.465106 0.046524 BFGS: 13 13:47:16 -306.465695 0.046577 BFGS: 14 13:47:16 -306.466021 0.046861 BFGS: 15 13:47:17 -306.466282 0.047143 BFGS: 16 13:47:18 -306.466566 0.047272 BFGS: 17 13:47:18 -306.466912 0.047054 BFGS: 18 13:47:19 -306.467421 0.046252 BFGS: 19 13:47:19 -306.468247 0.044478 BFGS: 20 13:47:20 -306.469480 0.057370 BFGS: 21 13:47:21 -306.470938 0.060132 BFGS: 22 13:47:21 -306.472292 0.044445 BFGS: 23 13:47:22 -306.473488 0.046930 BFGS: 24 13:47:22 -306.474677 0.046192 BFGS: 25 13:47:23 -306.475767 0.041511 BFGS: 26 13:47:24 -306.476530 0.036964 BFGS: 27 13:47:24 -306.477055 0.033976 BFGS: 28 13:47:25 -306.477605 0.030560 BFGS: 29 13:47:25 -306.478392 0.033034 BFGS: 30 13:47:26 -306.479428 0.039683 BFGS: 31 13:47:26 -306.480569 0.052236 BFGS: 32 13:47:27 -306.481690 0.051946 BFGS: 33 13:47:28 -306.482755 0.038637 BFGS: 34 13:47:28 -306.483575 0.026596 BFGS: 35 13:47:29 -306.483965 0.017775 BFGS: 36 13:47:29 -306.484088 0.011492 BFGS: 37 13:47:30 -306.484138 0.011275 BFGS: 38 13:47:30 -306.484178 0.010833 BFGS: 39 13:47:31 -306.484208 0.010318 BFGS: 40 13:47:31 -306.484232 0.009831 BFGS: 41 13:47:32 -306.484258 0.009239 BFGS: 42 13:47:32 -306.484293 0.008473 BFGS: 43 13:47:33 -306.484332 0.007833 BFGS: 44 13:47:33 -306.484365 0.007277 BFGS: 45 13:47:34 -306.484393 0.006734 BFGS: 46 13:47:35 -306.484425 0.006713 BFGS: 47 13:47:35 -306.484464 0.006475 BFGS: 48 13:47:36 -306.484500 0.007585 BFGS: 49 13:47:36 -306.484528 0.006950 BFGS: 50 13:47:37 -306.484550 0.004968 BFGS: 51 13:47:37 -306.484570 0.004963 BFGS: 52 13:47:38 -306.484584 0.003256 BFGS: 53 13:47:39 -306.484589 0.002755 BFGS: 54 13:47:39 -306.484591 0.001997 BFGS: 55 13:47:40 -306.484591 0.001027 BFGS: 56 13:47:40 -306.484592 0.000263 BFGS: 57 13:47:41 -306.484592 0.000175 BFGS: 58 13:47:42 -306.484592 0.000145 BFGS: 59 13:47:42 -306.484592 0.000082 BFGS: 60 13:47:43 -306.484592 0.000031 BFGS: 61 13:47:44 -306.484592 0.000022 BFGS: 62 13:47:44 -306.484592 0.000019 BFGS: 63 13:47:45 -306.484592 0.000011 BFGS: 64 13:47:45 -306.484592 0.000006 BFGS: 65 13:47:46 -306.484592 0.000003 BFGS: 66 13:47:47 -306.484592 0.000003 BFGS: 67 13:47:47 -306.484592 0.000002 BFGS: 68 13:47:48 -306.484592 0.000001 BFGS: 69 13:47:48 -306.484592 0.000000 BFGS: 70 13:47:49 -306.484592 0.000000 BFGS: 71 13:47:50 -306.484592 0.000000 BFGS: 72 13:47:50 -306.484592 0.000000 BFGS: 73 13:47:51 -306.484592 0.000000 BFGS: 74 13:47:51 -306.484592 0.000000 BFGS: 75 13:47:52 -306.484592 0.000000 BFGS: 76 13:47:52 -306.484592 0.000000 BFGS: 77 13:47:53 -306.484592 0.000000 BFGS: 78 13:47:53 -306.484592 0.000000 BFGS: 79 13:47:54 -306.484592 0.000000 BFGS: 80 13:47:55 -306.484592 0.000000 BFGS: 81 13:47:55 -306.484592 0.000000 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