element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_63_def3g_2c2g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x4', 'y5', 'z5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1001', '1.2709342', '0.37459309', '0.38053741', '0.72420645', '0.73276095', '0.32844391', '0.9994081', '0.40656221', '0.93327103', '0.59187686', '0.27839884', '0.22975944', '0.876952', '0.29368312', '0.95204216', '0.7059022', '0.28869502'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.73276095 0. 0. ] [0. 0.32844391 0.9994081 ] [0.40656221 0.93327103 0.25 ] [0.59187686 0.27839884 0.25 ] [0.22975944 0.876952 0.25 ] [0. 0.38053741 0.25 ] [0. 0.72420645 0.25 ] [0.29368312 0.95204216 0.25 ] [0.7059022 0.28869502 0.25 ]] spacegroup = 63 cell = [[14.1001, 0, 0], [0, 17.9203, 0], [0, 0, 5.2818]] ========================================= Step Time Energy fmax BFGS: 0 15:09:51 -644.544419 0.831603 BFGS: 1 15:09:51 -644.749135 0.439814 BFGS: 2 15:09:52 -644.833637 0.338203 BFGS: 3 15:09:52 -644.877327 0.290915 BFGS: 4 15:09:52 -644.909070 0.256336 BFGS: 5 15:09:52 -644.921918 0.244164 BFGS: 6 15:09:52 -644.930991 0.233434 BFGS: 7 15:09:52 -644.939191 0.229772 BFGS: 8 15:09:52 -644.950063 0.224161 BFGS: 9 15:09:52 -644.962507 0.213102 BFGS: 10 15:09:52 -644.975244 0.194607 BFGS: 11 15:09:53 -644.987893 0.195538 BFGS: 12 15:09:53 -645.002082 0.196244 BFGS: 13 15:09:53 -645.016195 0.174861 BFGS: 14 15:09:53 -645.029200 0.142324 BFGS: 15 15:09:53 -645.039262 0.114441 BFGS: 16 15:09:53 -645.043697 0.060973 BFGS: 17 15:09:53 -645.046508 0.074066 BFGS: 18 15:09:53 -645.049241 0.071701 BFGS: 19 15:09:54 -645.051754 0.067867 BFGS: 20 15:09:54 -645.054339 0.067001 BFGS: 21 15:09:54 -645.056634 0.059542 BFGS: 22 15:09:54 -645.058396 0.060560 BFGS: 23 15:09:54 -645.059572 0.064396 BFGS: 24 15:09:54 -645.060609 0.065283 BFGS: 25 15:09:54 -645.062122 0.071375 BFGS: 26 15:09:54 -645.064748 0.101978 BFGS: 27 15:09:54 -645.068363 0.107323 BFGS: 28 15:09:54 -645.071239 0.059086 BFGS: 29 15:09:54 -645.072295 0.059604 BFGS: 30 15:09:54 -645.072519 0.060241 BFGS: 31 15:09:54 -645.072667 0.060218 BFGS: 32 15:09:55 -645.073038 0.059129 BFGS: 33 15:09:55 -645.073862 0.055128 BFGS: 34 15:09:55 -645.075520 0.071831 BFGS: 35 15:09:55 -645.077479 0.078947 BFGS: 36 15:09:55 -645.079336 0.065520 BFGS: 37 15:09:55 -645.080821 0.036854 BFGS: 38 15:09:55 -645.081275 0.009294 BFGS: 39 15:09:55 -645.081313 0.004814 BFGS: 40 15:09:55 -645.081321 0.004622 BFGS: 41 15:09:55 -645.081322 0.004481 BFGS: 42 15:09:55 -645.081324 0.004357 BFGS: 43 15:09:55 -645.081326 0.004251 BFGS: 44 15:09:55 -645.081329 0.004199 BFGS: 45 15:09:55 -645.081334 0.004121 BFGS: 46 15:09:56 -645.081345 0.004832 BFGS: 47 15:09:56 -645.081364 0.006750 BFGS: 48 15:09:56 -645.081393 0.007156 BFGS: 49 15:09:56 -645.081418 0.004721 BFGS: 50 15:09:56 -645.081428 0.001508 BFGS: 51 15:09:56 -645.081430 0.000297 BFGS: 52 15:09:56 -645.081430 0.000054 BFGS: 53 15:09:56 -645.081430 0.000012 BFGS: 54 15:09:56 -645.081430 0.000002 BFGS: 55 15:09:57 -645.081430 0.000001 BFGS: 56 15:09:57 -645.081430 0.000000 BFGS: 57 15:09:57 -645.081430 0.000000 Minimization converged after 57 steps. Maximum force component: 1.5781621337713787e-09 eV/Angstrom Maximum stress component: 1.79885923654318e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[2.50000000e-01 2.50000000e-01 1.49603263e-33] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 4.49228109e-35] [7.50000000e-01 7.50000000e-01 4.34623822e-35] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.34411253e-01 1.00000000e+00 1.24160586e-36] [2.65588747e-01 1.00000000e+00 5.00000000e-01] [2.34411253e-01 5.00000000e-01 1.92495765e-36] [7.65588747e-01 5.00000000e-01 5.00000000e-01] [2.65588747e-01 1.00000000e+00 0.00000000e+00] [7.34411253e-01 1.00000000e+00 5.00000000e-01] [7.65588747e-01 5.00000000e-01 0.00000000e+00] [2.34411253e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.31435413e-01 9.99228188e-01] [0.00000000e+00 6.68564587e-01 4.99228188e-01] [0.00000000e+00 3.31435413e-01 5.00771812e-01] [0.00000000e+00 6.68564587e-01 7.71812221e-04] [5.00000000e-01 8.31435413e-01 9.99228188e-01] [5.00000000e-01 1.68564587e-01 4.99228188e-01] [5.00000000e-01 8.31435413e-01 5.00771812e-01] [5.00000000e-01 1.68564587e-01 7.71812221e-04] [4.05833977e-01 9.35907814e-01 2.50000000e-01] [5.94166023e-01 6.40921859e-02 7.50000000e-01] [5.94166023e-01 9.35907814e-01 2.50000000e-01] [4.05833977e-01 6.40921859e-02 7.50000000e-01] [9.05833977e-01 4.35907814e-01 2.50000000e-01] [9.41660229e-02 5.64092186e-01 7.50000000e-01] [9.41660229e-02 4.35907814e-01 2.50000000e-01] [9.05833977e-01 5.64092186e-01 7.50000000e-01] [5.92430334e-01 2.75170304e-01 2.50000000e-01] [4.07569666e-01 7.24829696e-01 7.50000000e-01] [4.07569666e-01 2.75170304e-01 2.50000000e-01] [5.92430334e-01 7.24829696e-01 7.50000000e-01] [9.24303340e-02 7.75170304e-01 2.50000000e-01] [9.07569666e-01 2.24829696e-01 7.50000000e-01] [9.07569666e-01 7.75170304e-01 2.50000000e-01] [9.24303340e-02 2.24829696e-01 7.50000000e-01] [2.32072596e-01 8.76050311e-01 2.50000000e-01] [7.67927404e-01 1.23949689e-01 7.50000000e-01] [7.67927404e-01 8.76050311e-01 2.50000000e-01] [2.32072596e-01 1.23949689e-01 7.50000000e-01] [7.32072596e-01 3.76050311e-01 2.50000000e-01] [2.67927404e-01 6.23949689e-01 7.50000000e-01] [2.67927404e-01 3.76050311e-01 2.50000000e-01] [7.32072596e-01 6.23949689e-01 7.50000000e-01] [0.00000000e+00 3.83543040e-01 2.50000000e-01] [0.00000000e+00 6.16456960e-01 7.50000000e-01] [5.00000000e-01 8.83543040e-01 2.50000000e-01] [5.00000000e-01 1.16456960e-01 7.50000000e-01] [0.00000000e+00 7.21516604e-01 2.50000000e-01] [3.52648305e-38 2.78483396e-01 7.50000000e-01] [5.00000000e-01 2.21516604e-01 2.50000000e-01] [5.00000000e-01 7.78483396e-01 7.50000000e-01] [2.92500748e-01 9.53068302e-01 2.50000000e-01] [7.07499252e-01 4.69316981e-02 7.50000000e-01] [7.07499252e-01 9.53068302e-01 2.50000000e-01] [2.92500748e-01 4.69316981e-02 7.50000000e-01] [7.92500748e-01 4.53068302e-01 2.50000000e-01] [2.07499252e-01 5.46931698e-01 7.50000000e-01] [2.07499252e-01 4.53068302e-01 2.50000000e-01] [7.92500748e-01 5.46931698e-01 7.50000000e-01] [7.05971483e-01 2.88062759e-01 2.50000000e-01] [2.94028517e-01 7.11937241e-01 7.50000000e-01] [2.94028517e-01 2.88062759e-01 2.50000000e-01] [7.05971483e-01 7.11937241e-01 7.50000000e-01] [2.05971483e-01 7.88062759e-01 2.50000000e-01] [7.94028517e-01 2.11937241e-01 7.50000000e-01] [7.94028517e-01 7.88062759e-01 2.50000000e-01] [2.05971483e-01 2.11937241e-01 7.50000000e-01]] cellpar = Cell([[13.968208344390728, -9.723706622677494e-37, 0.0], [-2.9538821479019796e-36, 17.74792637070132, 0.0], [0.0, 0.0, 5.284440547601992]]) forces = [[ 3.44342921e-30 4.37520164e-31 -1.04217214e-30] [-1.37737168e-30 -3.28140123e-30 1.04217214e-30] [ 1.03302876e-30 -2.62512099e-30 -3.12651642e-30] [ 3.44342921e-30 1.75008066e-30 -4.16868855e-30] [ 1.89388607e-30 5.68776214e-30 -2.60543035e-31] [-4.13211505e-30 -1.75008066e-30 -4.16868855e-30] [-1.03302876e-30 -6.12528230e-30 8.46764863e-31] [-4.13211505e-30 3.66423138e-30 3.12651642e-30] [ 4.08243647e-10 8.75040329e-31 -5.21086069e-31] [-4.08243647e-10 1.75008066e-30 2.08434428e-30] [ 4.08243647e-10 -2.84191169e-47 0.00000000e+00] [-4.08243647e-10 2.84191169e-47 2.08434428e-30] [-4.08243647e-10 8.75040329e-31 -1.56325821e-30] [ 4.08243647e-10 -2.84191169e-47 0.00000000e+00] [-4.08243647e-10 2.84191169e-47 -2.08434428e-30] [ 4.08243647e-10 -2.84191169e-47 0.00000000e+00] [-8.60857303e-32 7.84373525e-10 -5.23851508e-10] [ 1.72171461e-31 -7.84373525e-10 -5.23851508e-10] [-8.60857303e-32 7.84373525e-10 5.23851508e-10] [ 8.60857303e-32 -7.84373525e-10 5.23851508e-10] [-8.60857303e-32 7.84373525e-10 -5.23851508e-10] [ 1.72171461e-31 -7.84373525e-10 -5.23851508e-10] [-8.60857303e-32 7.84373525e-10 5.23851508e-10] [ 8.60857303e-32 -7.84373525e-10 5.23851508e-10] [-1.06458920e-09 -6.07755008e-10 8.14196983e-32] [ 1.06458920e-09 6.07755008e-10 -9.77036380e-32] [ 1.06458920e-09 -6.07755008e-10 6.51357587e-32] [-1.06458920e-09 6.07755008e-10 -6.51357587e-32] [-1.06458920e-09 -6.07755008e-10 3.25678793e-32] [ 1.06458920e-09 6.07755008e-10 -3.25678793e-32] [ 1.06458920e-09 -6.07755008e-10 6.51357587e-32] [-1.06458920e-09 6.07755008e-10 -6.51357587e-32] [-1.57816213e-09 3.78090210e-10 0.00000000e+00] [ 1.57816213e-09 -3.78090210e-10 1.37395741e-32] [ 1.57816213e-09 3.78090210e-10 8.14196983e-33] [-1.57816213e-09 -3.78090210e-10 0.00000000e+00] [-1.57816213e-09 3.78090210e-10 -8.14196983e-33] [ 1.57816213e-09 -3.78090210e-10 4.07098492e-33] [ 1.57816213e-09 3.78090210e-10 0.00000000e+00] [-1.57816213e-09 -3.78090210e-10 0.00000000e+00] [ 6.14260164e-10 3.60236743e-10 3.25678793e-32] [-6.14260164e-10 -3.60236743e-10 2.03549246e-33] [-6.14260164e-10 3.60236743e-10 0.00000000e+00] [ 6.14260164e-10 -3.60236743e-10 -1.62839397e-32] [ 6.14260164e-10 3.60236743e-10 6.51357587e-32] [-6.14260164e-10 -3.60236743e-10 0.00000000e+00] [-6.14260164e-10 3.60236743e-10 0.00000000e+00] [ 6.14260164e-10 -3.60236743e-10 -1.42484472e-32] [ 9.21578783e-47 -5.53715808e-10 -5.21086069e-31] [-9.21578783e-47 5.53715808e-10 1.04217214e-30] [ 9.21578783e-47 -5.53715808e-10 -5.21086069e-31] [-9.21578783e-47 5.53715808e-10 0.00000000e+00] [ 7.42500137e-47 -4.46119280e-10 0.00000000e+00] [-7.42500137e-47 4.46119280e-10 0.00000000e+00] [ 7.42500137e-47 -4.46119280e-10 0.00000000e+00] [-7.42500137e-47 4.46119280e-10 0.00000000e+00] [ 3.80125664e-10 -2.57141460e-10 -1.04217214e-30] [-3.80125664e-10 2.57141460e-10 5.21086069e-31] [-3.80125664e-10 -2.57141460e-10 0.00000000e+00] [ 3.80125664e-10 2.57141460e-10 1.17244366e-30] [ 3.80125664e-10 -2.57141460e-10 -1.04217214e-30] [-3.80125664e-10 2.57141460e-10 7.16493345e-31] [-3.80125664e-10 -2.57141460e-10 0.00000000e+00] [ 3.80125664e-10 2.57141460e-10 1.04217214e-30] [ 6.40952679e-10 -8.46239745e-13 -5.21086069e-31] [-6.40952679e-10 8.46239745e-13 4.39666371e-31] [-6.40952679e-10 -8.46239745e-13 0.00000000e+00] [ 6.40952679e-10 8.46239745e-13 7.81629104e-31] [ 6.40952679e-10 -8.46239745e-13 0.00000000e+00] [-6.40952679e-10 8.46239745e-13 2.60543035e-31] [-6.40952679e-10 -8.46239745e-13 0.00000000e+00] [ 6.40952679e-10 8.46239745e-13 1.43298669e-30]] stress = [ 3.99288045e-12 -1.79885924e-11 1.12694915e-11 0.00000000e+00 0.00000000e+00 1.98880466e-34] energy per atom = -8.959464303076386 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0