element(s): ['Fe', 'Si'] AFLOW prototype label: A5B3_oC32_63_ceg_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1841', '0.58014954', '0.39852759', '0.22872689', '0.59074389', '0.66980269', '0.88664935', '0.8811133', '0.19726495', '0.20345628'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Si', 'Si'] representative atom coordinates = [[0. 0.22872689 0.25 ] [0.66980269 0. 0. ] [0.38664935 0.3811133 0.25 ] [0. 0.59074389 0.25 ] [0.69726495 0.70345628 0.25 ]] spacegroup = 63 cell = [[12.1841, 0, 0], [0, 7.0686, 0], [0, 0, 4.8557]] ========================================= Step Time Energy fmax BFGS: 0 16:52:34 -360.276425 11.3672 BFGS: 1 16:52:34 -362.752521 11.3275 BFGS: 2 16:52:34 -364.902292 11.2316 BFGS: 3 16:52:35 -366.875772 11.1082 BFGS: 4 16:52:35 -368.723797 10.9756 BFGS: 5 16:52:35 -370.472652 10.8284 BFGS: 6 16:52:35 -372.136573 10.6861 BFGS: 7 16:52:35 -373.726705 10.5259 BFGS: 8 16:52:36 -375.252327 10.3650 BFGS: 9 16:52:36 -376.719410 10.1916 BFGS: 10 16:52:36 -378.135826 10.0119 BFGS: 11 16:52:36 -379.504986 9.8282 BFGS: 12 16:52:36 -380.829488 9.6361 BFGS: 13 16:52:36 -382.112290 9.4381 BFGS: 14 16:52:36 -383.355546 9.2358 BFGS: 15 16:52:36 -384.560254 9.0249 BFGS: 16 16:52:36 -385.727708 8.8074 BFGS: 17 16:52:36 -386.858660 8.5832 BFGS: 18 16:52:36 -387.953682 8.3521 BFGS: 19 16:52:36 -389.013553 8.1178 BFGS: 20 16:52:36 -390.037337 7.8749 BFGS: 21 16:52:36 -391.025774 7.6222 BFGS: 22 16:52:36 -391.978166 7.3704 BFGS: 23 16:52:36 -392.893923 7.1105 BFGS: 24 16:52:36 -393.771263 6.8310 BFGS: 25 16:52:37 -394.610419 6.5425 BFGS: 26 16:52:37 -395.410722 6.2438 BFGS: 27 16:52:37 -396.170902 5.9358 BFGS: 28 16:52:37 -396.890441 5.6163 BFGS: 29 16:52:37 -397.568240 5.2931 BFGS: 30 16:52:37 -398.202401 4.9496 BFGS: 31 16:52:37 -398.792180 4.5990 BFGS: 32 16:52:37 -399.335994 4.2313 BFGS: 33 16:52:37 -399.832406 3.8504 BFGS: 34 16:52:37 -400.280034 3.4556 BFGS: 35 16:52:37 -400.678124 3.0539 BFGS: 36 16:52:37 -401.024418 2.6308 BFGS: 37 16:52:37 -401.317518 2.1954 BFGS: 38 16:52:37 -401.555598 1.7423 BFGS: 39 16:52:37 -401.737520 1.2828 BFGS: 40 16:52:37 -401.860451 0.7889 BFGS: 41 16:52:37 -401.922223 0.3159 BFGS: 42 16:52:37 -401.928191 0.3998 BFGS: 43 16:52:37 -401.934691 0.0234 BFGS: 44 16:52:37 -401.934733 0.0239 BFGS: 45 16:52:37 -401.934774 0.0265 BFGS: 46 16:52:37 -401.934828 0.0232 BFGS: 47 16:52:37 -401.934906 0.0259 BFGS: 48 16:52:37 -401.934975 0.0316 BFGS: 49 16:52:37 -401.935084 0.0340 BFGS: 50 16:52:37 -401.935156 0.0282 BFGS: 51 16:52:37 -401.935205 0.0252 BFGS: 52 16:52:37 -401.935244 0.0222 BFGS: 53 16:52:37 -401.935284 0.0164 BFGS: 54 16:52:37 -401.935312 0.0104 BFGS: 55 16:52:37 -401.935326 0.0064 BFGS: 56 16:52:37 -401.935334 0.0059 BFGS: 57 16:52:38 -401.935339 0.0037 BFGS: 58 16:52:38 -401.935341 0.0013 BFGS: 59 16:52:38 -401.935341 0.0003 BFGS: 60 16:52:38 -401.935341 0.0000 BFGS: 61 16:52:38 -401.935341 0.0000 BFGS: 62 16:52:38 -401.935341 0.0000 BFGS: 63 16:52:38 -401.935341 0.0000 BFGS: 64 16:52:38 -401.935341 0.0000 Minimization converged after 64 steps. Maximum force component: 7.396487663239281e-09 eV/Angstrom Maximum stress component: 4.3424158613574185e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.97483051e-35 2.37134850e-01 2.50000000e-01] [0.00000000e+00 7.62865150e-01 7.50000000e-01] [5.00000000e-01 7.37134850e-01 2.50000000e-01] [5.00000000e-01 2.62865150e-01 7.50000000e-01] [6.66666667e-01 1.00000000e+00 0.00000000e+00] [3.33333333e-01 1.00000000e+00 5.00000000e-01] [1.66666667e-01 5.00000000e-01 0.00000000e+00] [8.33333333e-01 5.00000000e-01 5.00000000e-01] [3.33333333e-01 1.00000000e+00 0.00000000e+00] [6.66666667e-01 1.00000000e+00 5.00000000e-01] [8.33333333e-01 5.00000000e-01 0.00000000e+00] [1.66666667e-01 5.00000000e-01 5.00000000e-01] [3.81432575e-01 3.81432575e-01 2.50000000e-01] [6.18567425e-01 6.18567425e-01 7.50000000e-01] [6.18567425e-01 3.81432575e-01 2.50000000e-01] [3.81432575e-01 6.18567425e-01 7.50000000e-01] [8.81432575e-01 8.81432575e-01 2.50000000e-01] [1.18567425e-01 1.18567425e-01 7.50000000e-01] [1.18567425e-01 8.81432575e-01 2.50000000e-01] [8.81432575e-01 1.18567425e-01 7.50000000e-01] [0.00000000e+00 5.93961481e-01 2.50000000e-01] [1.89107941e-36 4.06038519e-01 7.50000000e-01] [5.00000000e-01 9.39614808e-02 2.50000000e-01] [5.00000000e-01 9.06038519e-01 7.50000000e-01] [7.03019260e-01 7.03019260e-01 2.50000000e-01] [2.96980740e-01 2.96980740e-01 7.50000000e-01] [2.96980740e-01 7.03019260e-01 2.50000000e-01] [7.03019260e-01 2.96980740e-01 7.50000000e-01] [2.03019260e-01 2.03019260e-01 2.50000000e-01] [7.96980740e-01 7.96980740e-01 7.50000000e-01] [7.96980740e-01 2.03019260e-01 2.50000000e-01] [2.03019260e-01 7.96980740e-01 7.50000000e-01]] cellpar = Cell([[11.438974016070965, 2.343239495165017e-36, 0.0], [-3.633495177773565e-36, 6.604294726993641, 0.0], [0.0, 0.0, 4.609367494062068]]) forces = [[-2.97694220e-46 5.41093430e-10 -4.54518727e-31] [ 2.97694220e-46 -5.41093430e-10 4.54518727e-31] [-2.97694220e-46 5.41093430e-10 -9.09037453e-31] [ 2.97694220e-46 -5.41093430e-10 9.09037453e-31] [ 7.68347742e-10 6.51233740e-31 0.00000000e+00] [-7.68347742e-10 -1.57393729e-46 0.00000000e+00] [ 7.68347742e-10 6.51233740e-31 -1.81807491e-30] [-7.68347742e-10 -1.57393729e-46 9.09037453e-31] [-7.68347742e-10 -1.57393729e-46 0.00000000e+00] [ 7.68347742e-10 1.30246748e-30 0.00000000e+00] [-7.68347742e-10 -1.57393729e-46 0.00000000e+00] [ 7.68347742e-10 1.30246748e-30 9.09037453e-31] [-1.79559427e-09 -2.99799266e-09 9.09037453e-31] [ 1.79559427e-09 2.99799266e-09 -9.09037453e-31] [ 1.79559427e-09 -2.99799266e-09 0.00000000e+00] [-1.79559427e-09 2.99799266e-09 0.00000000e+00] [-1.79559427e-09 -2.99799266e-09 4.54518727e-31] [ 1.79559427e-09 2.99799266e-09 -4.54518727e-31] [ 1.79559427e-09 -2.99799266e-09 -4.54518727e-31] [-1.79559427e-09 2.99799266e-09 4.54518727e-31] [ 3.58499559e-45 -6.51614115e-09 0.00000000e+00] [ 4.51187970e-30 6.51614115e-09 2.27259363e-31] [ 3.58499559e-45 -6.51614115e-09 0.00000000e+00] [ 4.51187970e-30 6.51614115e-09 -2.27259363e-31] [ 7.39648766e-09 -1.21939027e-09 0.00000000e+00] [-7.39648766e-09 1.21939027e-09 2.55666784e-31] [-7.39648766e-09 -1.21939027e-09 0.00000000e+00] [ 7.39648766e-09 1.21939027e-09 -2.84074204e-32] [ 7.39648766e-09 -1.21939027e-09 0.00000000e+00] [-7.39648766e-09 1.21939027e-09 -2.55666784e-31] [-7.39648766e-09 -1.21939027e-09 0.00000000e+00] [ 7.39648766e-09 1.21939027e-09 4.54518727e-31]] stress = [ 1.10758014e-10 -4.34241586e-10 4.29103147e-10 0.00000000e+00 0.00000000e+00 -5.22103877e-33] energy per atom = -12.560479412290661 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_oC32_63_ceg_cg, while relaxed is A5B3_hP16_193_dg_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.