element(s): ['Fe', 'N'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8645', '1.188673', '1.0941104', '0.63306155', '0.72985597', '0.15054554', '0.90642371'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'N'] representative atom coordinates = [[0.72985597 0.15054554 0.90642371] [0. 0.63306155 0.25 ]] spacegroup = 60 cell = [[4.8645, 0, 0], [0, 5.7823, 0], [0, 0, 5.3223]] ========================================= Step Time Energy fmax BFGS: 0 16:16:54 -139.392645 12.775484 BFGS: 1 16:16:54 -143.057615 12.880270 BFGS: 2 16:16:55 -144.941569 12.547177 BFGS: 3 16:16:55 -146.627469 12.145661 BFGS: 4 16:16:55 -148.211786 11.695791 BFGS: 5 16:16:55 -149.724355 11.229097 BFGS: 6 16:16:55 -151.173977 10.743970 BFGS: 7 16:16:55 -152.562080 10.268184 BFGS: 8 16:16:55 -153.886067 9.775526 BFGS: 9 16:16:56 -155.151524 9.271775 BFGS: 10 16:16:56 -156.360332 8.769197 BFGS: 11 16:16:57 -157.515995 8.269923 BFGS: 12 16:16:57 -158.627848 7.805223 BFGS: 13 16:16:58 -159.704953 7.341993 BFGS: 14 16:16:58 -160.765817 6.919194 BFGS: 15 16:16:58 -161.825456 6.542065 BFGS: 16 16:16:58 -162.885740 6.189442 BFGS: 17 16:16:59 -163.950156 5.860605 BFGS: 18 16:16:59 -165.012316 5.569681 BFGS: 19 16:17:00 -166.057584 5.297852 BFGS: 20 16:17:00 -167.071145 5.069408 BFGS: 21 16:17:00 -168.038777 4.884415 BFGS: 22 16:17:00 -168.941391 4.711511 BFGS: 23 16:17:01 -169.783595 4.557352 BFGS: 24 16:17:01 -170.575748 4.421185 BFGS: 25 16:17:01 -171.333934 4.306527 BFGS: 26 16:17:02 -172.072605 4.214043 BFGS: 27 16:17:02 -172.800827 4.132956 BFGS: 28 16:17:03 -173.525931 4.068456 BFGS: 29 16:17:03 -174.251248 4.008813 BFGS: 30 16:17:04 -174.978113 3.998756 BFGS: 31 16:17:04 -175.705592 4.667405 BFGS: 32 16:17:04 -176.434475 5.339972 BFGS: 33 16:17:05 -177.164922 6.015600 BFGS: 34 16:17:05 -177.897928 6.664674 BFGS: 35 16:17:06 -178.634063 7.353362 BFGS: 36 16:17:06 -179.371507 8.053649 BFGS: 37 16:17:07 -180.111637 8.767533 BFGS: 38 16:17:07 -180.854061 9.492260 BFGS: 39 16:17:08 -181.600346 10.236149 BFGS: 40 16:17:08 -182.351067 10.999311 BFGS: 41 16:17:09 -183.104593 11.775440 BFGS: 42 16:17:10 -183.856879 12.587436 BFGS: 43 16:17:10 -184.600768 13.401174 BFGS: 44 16:17:11 -185.329213 14.222417 BFGS: 45 16:17:11 -186.029108 15.040336 BFGS: 46 16:17:12 -186.679571 15.833113 BFGS: 47 16:17:12 -187.257307 16.568312 BFGS: 48 16:17:13 -187.740588 17.196169 BFGS: 49 16:17:14 -188.116027 17.650388 BFGS: 50 16:17:14 -188.400713 17.816172 BFGS: 51 16:17:15 -188.666403 17.514873 BFGS: 52 16:17:16 -189.036519 16.549944 BFGS: 53 16:17:17 -189.503313 15.198221 BFGS: 54 16:17:17 -190.042812 13.697335 BFGS: 55 16:17:18 -190.642739 12.133469 BFGS: 56 16:17:18 -191.278347 10.552613 BFGS: 57 16:17:19 -191.922844 9.001677 BFGS: 58 16:17:19 -192.553418 8.133146 BFGS: 59 16:17:20 -193.153794 7.597522 BFGS: 60 16:17:20 -193.708533 7.051223 BFGS: 61 16:17:21 -194.217809 6.481411 BFGS: 62 16:17:21 -194.679773 5.897653 BFGS: 63 16:17:21 -195.095842 5.297219 BFGS: 64 16:17:21 -195.467741 4.676797 BFGS: 65 16:17:22 -195.799676 4.016474 BFGS: 66 16:17:22 -196.094523 3.370748 BFGS: 67 16:17:23 -196.323473 3.321932 BFGS: 68 16:17:23 -196.495249 3.017548 BFGS: 69 16:17:24 -196.637344 2.729481 BFGS: 70 16:17:24 -196.774878 2.226353 BFGS: 71 16:17:24 -196.883736 1.230345 BFGS: 72 16:17:24 -196.942847 0.418292 BFGS: 73 16:17:25 -196.951512 0.209795 BFGS: 74 16:17:25 -196.952915 0.163992 BFGS: 75 16:17:25 -196.953916 0.090602 BFGS: 76 16:17:26 -196.954336 0.037863 BFGS: 77 16:17:26 -196.954401 0.014744 BFGS: 78 16:17:27 -196.954407 0.008444 BFGS: 79 16:17:27 -196.954409 0.006656 BFGS: 80 16:17:27 -196.954410 0.002677 BFGS: 81 16:17:28 -196.954410 0.000716 BFGS: 82 16:17:28 -196.954411 0.000318 BFGS: 83 16:17:29 -196.954411 0.000250 BFGS: 84 16:17:29 -196.954411 0.000118 BFGS: 85 16:17:29 -196.954411 0.000031 BFGS: 86 16:17:30 -196.954411 0.000004 BFGS: 87 16:17:30 -196.954411 0.000000 BFGS: 88 16:17:30 -196.954411 0.000000 BFGS: 89 16:17:31 -196.954411 0.000000 BFGS: 90 16:17:31 -196.954411 0.000000 Minimization converged after 90 steps. Maximum force component: 6.818445692938572e-09 eV/Angstrom Maximum stress component: 5.571600519371191e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N'] basis = [[8.25767424e-01 1.74232576e-01 1.00000000e+00] [6.74232576e-01 3.25767424e-01 5.00000000e-01] [1.74232576e-01 1.74232576e-01 5.00000000e-01] [3.25767424e-01 3.25767424e-01 6.86603869e-12] [1.74232576e-01 8.25767424e-01 6.86603879e-12] [3.25767424e-01 6.74232576e-01 5.00000000e-01] [8.25767424e-01 8.25767424e-01 5.00000000e-01] [6.74232576e-01 6.74232576e-01 1.00000000e+00] [9.12918511e-17 5.00000000e-01 2.50000000e-01] [5.00000000e-01 4.09117185e-12 7.50000000e-01] [9.12918511e-17 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01]] cellpar = Cell([[4.7733777272420514, 2.67366643836089e-35, 0.0], [3.115166619867783e-35, 4.773377727184364, 0.0], [0.0, 0.0, 4.253657215839721]]) forces = [[-2.04480911e-09 6.81844569e-09 1.07910285e-09] [ 2.04480911e-09 -6.81844569e-09 1.07910285e-09] [ 2.04480911e-09 6.81844569e-09 -1.07910285e-09] [-2.04480911e-09 -6.81844569e-09 -1.07910285e-09] [ 2.04480911e-09 -6.81844569e-09 -1.07910285e-09] [-2.04480911e-09 6.81844569e-09 -1.07910285e-09] [-2.04480911e-09 -6.81844569e-09 1.07910285e-09] [ 2.04480911e-09 6.81844569e-09 1.07910285e-09] [-9.41382769e-31 1.70531912e-09 -4.19442985e-31] [-1.11291280e-44 -1.70531912e-09 0.00000000e+00] [-1.11291280e-44 -1.70531912e-09 0.00000000e+00] [ 9.41382769e-31 1.70531912e-09 4.19442985e-31]] stress = [-1.54593115e-10 -2.31045097e-10 5.57160052e-10 0.00000000e+00 0.00000000e+00 -8.65543377e-33] energy per atom = -16.412867543321187 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_60_d_c, while relaxed is A2B_tI12_140_h_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.