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 15:37:33 -360.276425 11.367204 BFGS: 1 15:37:33 -362.752521 11.327515 BFGS: 2 15:37:33 -364.902292 11.231643 BFGS: 3 15:37:33 -366.875772 11.108225 BFGS: 4 15:37:33 -368.723797 10.975552 BFGS: 5 15:37:33 -370.472652 10.828381 BFGS: 6 15:37:33 -372.136573 10.686064 BFGS: 7 15:37:33 -373.726705 10.525931 BFGS: 8 15:37:33 -375.252327 10.365029 BFGS: 9 15:37:33 -376.719410 10.191558 BFGS: 10 15:37:33 -378.135826 10.011947 BFGS: 11 15:37:33 -379.504986 9.828178 BFGS: 12 15:37:33 -380.829488 9.636138 BFGS: 13 15:37:33 -382.112290 9.438071 BFGS: 14 15:37:33 -383.355546 9.235806 BFGS: 15 15:37:33 -384.560254 9.024897 BFGS: 16 15:37:33 -385.727708 8.807415 BFGS: 17 15:37:33 -386.858660 8.583223 BFGS: 18 15:37:34 -387.953682 8.352071 BFGS: 19 15:37:34 -389.013553 8.117807 BFGS: 20 15:37:34 -390.037337 7.874887 BFGS: 21 15:37:34 -391.025774 7.622167 BFGS: 22 15:37:34 -391.978166 7.370389 BFGS: 23 15:37:34 -392.893923 7.110496 BFGS: 24 15:37:34 -393.771263 6.830991 BFGS: 25 15:37:34 -394.610419 6.542453 BFGS: 26 15:37:34 -395.410722 6.243778 BFGS: 27 15:37:34 -396.170902 5.935814 BFGS: 28 15:37:34 -396.890441 5.616303 BFGS: 29 15:37:34 -397.568240 5.293146 BFGS: 30 15:37:34 -398.202401 4.949556 BFGS: 31 15:37:34 -398.792180 4.599006 BFGS: 32 15:37:34 -399.335994 4.231281 BFGS: 33 15:37:34 -399.832406 3.850445 BFGS: 34 15:37:34 -400.280034 3.455646 BFGS: 35 15:37:35 -400.678124 3.053944 BFGS: 36 15:37:35 -401.024418 2.630826 BFGS: 37 15:37:35 -401.317518 2.195373 BFGS: 38 15:37:35 -401.555598 1.742281 BFGS: 39 15:37:35 -401.737520 1.282759 BFGS: 40 15:37:35 -401.860451 0.788879 BFGS: 41 15:37:35 -401.922223 0.315859 BFGS: 42 15:37:35 -401.928191 0.399777 BFGS: 43 15:37:35 -401.934691 0.023409 BFGS: 44 15:37:35 -401.934733 0.023902 BFGS: 45 15:37:35 -401.934774 0.026451 BFGS: 46 15:37:35 -401.934828 0.023189 BFGS: 47 15:37:35 -401.934906 0.025932 BFGS: 48 15:37:35 -401.934975 0.031577 BFGS: 49 15:37:35 -401.935084 0.033985 BFGS: 50 15:37:35 -401.935156 0.028224 BFGS: 51 15:37:35 -401.935205 0.025154 BFGS: 52 15:37:36 -401.935244 0.022230 BFGS: 53 15:37:36 -401.935284 0.016411 BFGS: 54 15:37:36 -401.935312 0.010407 BFGS: 55 15:37:36 -401.935326 0.006407 BFGS: 56 15:37:37 -401.935334 0.005854 BFGS: 57 15:37:37 -401.935339 0.003729 BFGS: 58 15:37:37 -401.935341 0.001349 BFGS: 59 15:37:37 -401.935341 0.000331 BFGS: 60 15:37:37 -401.935341 0.000026 BFGS: 61 15:37:37 -401.935341 0.000003 BFGS: 62 15:37:38 -401.935341 0.000000 BFGS: 63 15:37:38 -401.935341 0.000000 BFGS: 64 15:37:38 -401.935341 0.000000 Minimization converged after 64 steps. Maximum force component: 7.396504989982621e-09 eV/Angstrom Maximum stress component: 4.342402803191322e-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 = [[2.20059889e-35 2.37134850e-01 2.50000000e-01] [4.74817389e-35 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 6.28256246e-17 0.00000000e+00] [3.33333333e-01 6.28256246e-17 5.00000000e-01] [1.66666667e-01 5.00000000e-01 0.00000000e+00] [8.33333333e-01 5.00000000e-01 5.00000000e-01] [3.33333333e-01 6.28256246e-17 0.00000000e+00] [6.66666667e-01 6.28256246e-17 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] [7.17048684e-37 5.93961481e-01 2.50000000e-01] [0.00000000e+00 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, -1.7645586159679367e-35, 0.0], [-1.049692071054009e-35, 6.604294726993642, 0.0], [0.0, 0.0, 4.609367494062068]]) forces = [[-8.60080134e-46 5.41132286e-10 0.00000000e+00] [ 8.60080134e-46 -5.41132286e-10 0.00000000e+00] [-8.60080134e-46 5.41132286e-10 0.00000000e+00] [ 8.60080134e-46 -5.41132286e-10 0.00000000e+00] [ 7.68252541e-10 -1.18509461e-45 0.00000000e+00] [-7.68252541e-10 1.18509461e-45 0.00000000e+00] [ 7.68252541e-10 -1.18509461e-45 0.00000000e+00] [-7.68252541e-10 1.18509461e-45 -4.54518727e-31] [-7.68252541e-10 1.18509461e-45 0.00000000e+00] [ 7.68252541e-10 -1.18509461e-45 0.00000000e+00] [-7.68252541e-10 1.18509461e-45 0.00000000e+00] [ 7.68252541e-10 -1.18509461e-45 4.54518727e-31] [-1.79556425e-09 -2.99804340e-09 0.00000000e+00] [ 1.79556425e-09 2.99804340e-09 5.68148408e-32] [ 1.79556425e-09 -2.99804340e-09 -5.68148408e-32] [-1.79556425e-09 2.99804340e-09 -5.68148408e-32] [-1.79556425e-09 -2.99804340e-09 -5.68148408e-32] [ 1.79556425e-09 2.99804340e-09 -1.70444523e-31] [ 1.79556425e-09 -2.99804340e-09 -1.13629682e-31] [-1.79556425e-09 2.99804340e-09 -1.13629682e-31] [ 1.03568898e-44 -6.51619216e-09 0.00000000e+00] [-1.03568898e-44 6.51619216e-09 0.00000000e+00] [ 1.03568898e-44 -6.51619216e-09 0.00000000e+00] [-1.03568898e-44 6.51619216e-09 0.00000000e+00] [ 7.39650499e-09 -1.21935235e-09 0.00000000e+00] [-7.39650499e-09 1.21935235e-09 0.00000000e+00] [-7.39650499e-09 -1.21935235e-09 0.00000000e+00] [ 7.39650499e-09 1.21935235e-09 1.13629682e-31] [ 7.39650499e-09 -1.21935235e-09 0.00000000e+00] [-7.39650499e-09 1.21935235e-09 -8.52222613e-32] [-7.39650499e-09 -1.21935235e-09 0.00000000e+00] [ 7.39650499e-09 1.21935235e-09 -1.13629682e-31]] stress = [ 1.10761957e-10 -4.34240280e-10 4.29105016e-10 0.00000000e+00 0.00000000e+00 5.22103877e-33] energy per atom = -12.56047941229066 =============================================== 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.