element(s): ['Fe', 'N'] AFLOW prototype label: A2B_mC18_12_ij_ah Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0056', '1.8078752', '0.9515143', '87.7621', '0.34000189', '0.32671845', '0.24674595', '0.34882063', '0.31977862', '0.24166185'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'N', 'N'] representative atom coordinates = [[0.67328155 0. 0.75325405] [0.65117937 0.31977862 0.75833815] [0. 0. 0. ] [0. 0.34000189 0.5 ]] spacegroup = 12 cell = [[5.0056, 0, 0], [0, 9.0495, 0], [0.18598549552017, 0, 4.759267360157]] ========================================= Step Time Energy fmax BFGS: 0 15:45:39 -219.675384 12.639407 BFGS: 1 15:45:40 -221.703267 12.444278 BFGS: 2 15:45:40 -223.569620 12.245731 BFGS: 3 15:45:40 -225.347202 12.045544 BFGS: 4 15:45:40 -227.050829 11.821336 BFGS: 5 15:45:41 -228.689993 11.579482 BFGS: 6 15:45:41 -230.271194 11.315436 BFGS: 7 15:45:41 -231.797481 11.036395 BFGS: 8 15:45:42 -233.266998 10.776537 BFGS: 9 15:45:42 -234.675477 10.471317 BFGS: 10 15:45:43 -236.026234 10.151621 BFGS: 11 15:45:43 -237.317710 9.818894 BFGS: 12 15:45:44 -238.549026 9.476841 BFGS: 13 15:45:44 -239.718447 9.122030 BFGS: 14 15:45:45 -240.822374 8.752993 BFGS: 15 15:45:45 -241.856695 8.362230 BFGS: 16 15:45:45 -242.819570 7.955815 BFGS: 17 15:45:46 -243.709318 7.542271 BFGS: 18 15:45:47 -244.524366 7.106076 BFGS: 19 15:45:47 -245.266473 6.648305 BFGS: 20 15:45:47 -245.935858 6.180596 BFGS: 21 15:45:48 -246.533790 5.695828 BFGS: 22 15:45:48 -247.062145 5.197849 BFGS: 23 15:45:49 -247.521221 4.644174 BFGS: 24 15:45:49 -247.919898 4.180996 BFGS: 25 15:45:49 -248.256868 3.593879 BFGS: 26 15:45:50 -248.534818 3.061586 BFGS: 27 15:45:50 -248.756618 2.495627 BFGS: 28 15:45:50 -248.929129 1.960379 BFGS: 29 15:45:50 -249.058237 1.422754 BFGS: 30 15:45:51 -249.152851 0.934945 BFGS: 31 15:45:51 -249.221906 1.296235 BFGS: 32 15:45:51 -249.277492 1.619283 BFGS: 33 15:45:52 -249.328350 1.865126 BFGS: 34 15:45:52 -249.382408 2.037874 BFGS: 35 15:45:53 -249.442125 2.130948 BFGS: 36 15:45:53 -249.501143 2.135531 BFGS: 37 15:45:54 -249.559743 2.085198 BFGS: 38 15:45:55 -249.617641 1.989367 BFGS: 39 15:45:56 -249.673802 1.859377 BFGS: 40 15:45:57 -249.727103 1.703674 BFGS: 41 15:45:58 -249.776530 1.529817 BFGS: 42 15:45:59 -249.821237 1.343505 BFGS: 43 15:45:59 -249.860601 1.150222 BFGS: 44 15:46:00 -249.894464 0.959914 BFGS: 45 15:46:01 -249.922224 0.771666 BFGS: 46 15:46:02 -249.944298 0.592738 BFGS: 47 15:46:03 -249.961222 0.442845 BFGS: 48 15:46:03 -249.973442 0.341809 BFGS: 49 15:46:04 -249.982344 0.395469 BFGS: 50 15:46:04 -249.989497 0.432755 BFGS: 51 15:46:05 -249.996310 0.403455 BFGS: 52 15:46:05 -250.005437 0.276028 BFGS: 53 15:46:05 -250.009866 0.142098 BFGS: 54 15:46:05 -250.011778 0.087012 BFGS: 55 15:46:06 -250.013296 0.125607 BFGS: 56 15:46:06 -250.016646 0.243913 BFGS: 57 15:46:06 -250.019936 0.240175 BFGS: 58 15:46:07 -250.026518 0.079157 BFGS: 59 15:46:07 -250.027505 0.039697 BFGS: 60 15:46:07 -250.027678 0.023520 BFGS: 61 15:46:08 -250.027724 0.022838 BFGS: 62 15:46:08 -250.027757 0.022382 BFGS: 63 15:46:08 -250.027848 0.027386 BFGS: 64 15:46:08 -250.027984 0.030830 BFGS: 65 15:46:09 -250.028150 0.029664 BFGS: 66 15:46:09 -250.028258 0.019538 BFGS: 67 15:46:10 -250.028298 0.008701 BFGS: 68 15:46:11 -250.028306 0.002532 BFGS: 69 15:46:12 -250.028307 0.001216 BFGS: 70 15:46:12 -250.028308 0.000224 BFGS: 71 15:46:13 -250.028308 0.000096 BFGS: 72 15:46:13 -250.028308 0.000029 BFGS: 73 15:46:14 -250.028308 0.000000 BFGS: 74 15:46:15 -250.028308 0.000000 BFGS: 75 15:46:16 -250.028308 0.000000 BFGS: 76 15:46:16 -250.028308 0.000000 Minimization converged after 76 steps. Maximum force component: 4.499389639468292e-09 eV/Angstrom Maximum stress component: 2.3284351912908507e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.51371256e-01 0.00000000e+00 7.68645050e-01] [3.48628744e-01 0.00000000e+00 2.31354950e-01] [1.51371256e-01 5.00000000e-01 7.68645050e-01] [8.48628744e-01 5.00000000e-01 2.31354950e-01] [6.74314372e-01 3.25685628e-01 7.68645050e-01] [3.25685628e-01 3.25685628e-01 2.31354950e-01] [1.74314372e-01 8.25685628e-01 7.68645050e-01] [8.25685628e-01 8.25685628e-01 2.31354950e-01] [3.25685628e-01 6.74314372e-01 2.31354950e-01] [6.74314372e-01 6.74314372e-01 7.68645050e-01] [8.25685628e-01 1.74314372e-01 2.31354950e-01] [1.74314372e-01 1.74314372e-01 7.68645050e-01] [0.00000000e+00 6.19956045e-52 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.32675309e-18] [0.00000000e+00 3.33333333e-01 5.00000000e-01] [5.00000000e-01 8.33333333e-01 5.00000000e-01] [0.00000000e+00 6.66666667e-01 5.00000000e-01] [5.00000000e-01 1.66666667e-01 5.00000000e-01]] cellpar = Cell([[4.60428638832696, 1.2299020683850044e-18, -0.08324432406036239], [6.828634874971005e-19, 7.976161250303212, -1.4497578264558634e-16], [0.08558527680895775, -7.554389689731024e-17, 4.733765688467034]]) forces = [[-3.75072180e-09 7.18821187e-26 -4.49938964e-09] [ 3.75072180e-09 -7.18821187e-26 4.49938964e-09] [-3.75072180e-09 7.18821187e-26 -4.49938964e-09] [ 3.75072180e-09 -7.18821187e-26 4.49938964e-09] [-3.84406481e-09 -1.77828342e-09 9.55314869e-10] [ 3.84406481e-09 -1.77828342e-09 -9.55314869e-10] [-3.84406481e-09 -1.77828342e-09 9.55314869e-10] [ 3.84406481e-09 -1.77828342e-09 -9.55314869e-10] [ 3.84406481e-09 1.77828342e-09 -9.55314869e-10] [-3.84406481e-09 1.77828342e-09 9.55314869e-10] [ 3.84406481e-09 1.77828342e-09 -9.55314869e-10] [-3.84406481e-09 1.77828342e-09 9.55314869e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.53402061e-29 -7.63203816e-10 1.38720955e-26] [-6.53402061e-29 -7.63203816e-10 1.38720955e-26] [ 6.53402061e-29 7.63203816e-10 -1.38720955e-26] [ 6.53402061e-29 7.63203816e-10 -1.38720955e-26]] stress = [-2.32843519e-10 2.13797375e-10 -2.43516398e-12 1.12501117e-25 1.33936205e-10 3.53424102e-27] energy per atom = -13.89046152885741 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_12_ij_ah, while relaxed is A2B_hP9_162_k_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.