element(s): ['Fe', 'N'] AFLOW prototype label: A8B_tI18_139_deh_a Parameter names: ['a', 'c/a', 'z3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0358', '1.0631565', '0.69537202', '0.76161587'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'N'] representative atom coordinates = [[0. 0.5 0.25 ] [0. 0. 0.69537202] [0.76161587 0.76161587 0. ] [0. 0. 0. ]] spacegroup = 139 cell = [[6.0358, 0, 0], [0, 6.0358, 0], [0, 0, 6.417]] ========================================= Step Time Energy fmax BFGS: 0 15:59:00 -184.001948 7.479697 BFGS: 1 15:59:00 -185.398944 6.772094 BFGS: 2 15:59:00 -186.187757 6.061071 BFGS: 3 15:59:00 -186.845153 5.617516 BFGS: 4 15:59:00 -187.476130 5.250040 BFGS: 5 15:59:00 -188.073475 4.915125 BFGS: 6 15:59:00 -188.630441 4.591573 BFGS: 7 15:59:00 -189.142620 4.265030 BFGS: 8 15:59:00 -189.608817 3.935796 BFGS: 9 15:59:00 -190.029957 3.588190 BFGS: 10 15:59:01 -190.406670 3.232621 BFGS: 11 15:59:01 -190.740374 2.867573 BFGS: 12 15:59:01 -191.033042 2.496168 BFGS: 13 15:59:01 -191.287234 2.125509 BFGS: 14 15:59:01 -191.506005 1.750152 BFGS: 15 15:59:01 -191.692580 1.378406 BFGS: 16 15:59:01 -191.851245 1.392653 BFGS: 17 15:59:01 -191.987154 1.646781 BFGS: 18 15:59:01 -192.106289 1.875556 BFGS: 19 15:59:01 -192.215735 2.077166 BFGS: 20 15:59:01 -192.320922 2.253405 BFGS: 21 15:59:01 -192.418324 2.393007 BFGS: 22 15:59:01 -192.510209 2.503795 BFGS: 23 15:59:02 -192.600492 2.597382 BFGS: 24 15:59:02 -192.691134 2.679914 BFGS: 25 15:59:02 -192.782853 2.763035 BFGS: 26 15:59:02 -192.875785 2.850740 BFGS: 27 15:59:02 -192.971200 2.942551 BFGS: 28 15:59:02 -193.070156 3.035240 BFGS: 29 15:59:02 -193.173506 3.126903 BFGS: 30 15:59:02 -193.281862 3.215512 BFGS: 31 15:59:02 -193.395628 3.299919 BFGS: 32 15:59:02 -193.515821 3.373964 BFGS: 33 15:59:03 -193.641995 3.448727 BFGS: 34 15:59:03 -193.774054 3.524899 BFGS: 35 15:59:03 -193.911943 3.595293 BFGS: 36 15:59:03 -194.055335 3.649466 BFGS: 37 15:59:03 -194.203712 3.699032 BFGS: 38 15:59:03 -194.356750 3.742271 BFGS: 39 15:59:04 -194.514170 3.780634 BFGS: 40 15:59:04 -194.675619 3.813388 BFGS: 41 15:59:04 -194.840760 3.841249 BFGS: 42 15:59:04 -195.009214 3.863935 BFGS: 43 15:59:04 -195.180603 3.881836 BFGS: 44 15:59:04 -195.354521 3.894856 BFGS: 45 15:59:04 -195.530907 3.912258 BFGS: 46 15:59:04 -195.709199 3.916900 BFGS: 47 15:59:04 -195.888619 3.914503 BFGS: 48 15:59:04 -196.068799 3.909260 BFGS: 49 15:59:04 -196.249162 3.898308 BFGS: 50 15:59:04 -196.429238 3.883977 BFGS: 51 15:59:04 -196.608468 3.864174 BFGS: 52 15:59:04 -196.786908 3.854596 BFGS: 53 15:59:05 -196.963584 3.823129 BFGS: 54 15:59:05 -197.137786 3.786643 BFGS: 55 15:59:05 -197.308917 3.738469 BFGS: 56 15:59:05 -197.476424 3.688232 BFGS: 57 15:59:05 -197.639626 3.628730 BFGS: 58 15:59:05 -197.797997 3.561821 BFGS: 59 15:59:05 -197.950948 3.485402 BFGS: 60 15:59:05 -198.097979 3.400587 BFGS: 61 15:59:05 -198.238580 3.305812 BFGS: 62 15:59:05 -198.372321 3.201822 BFGS: 63 15:59:05 -198.498794 3.087450 BFGS: 64 15:59:06 -198.617746 2.969840 BFGS: 65 15:59:06 -198.728909 2.832735 BFGS: 66 15:59:06 -198.832065 2.688832 BFGS: 67 15:59:06 -198.927016 2.530872 BFGS: 68 15:59:06 -199.013834 2.364515 BFGS: 69 15:59:06 -199.092499 2.190211 BFGS: 70 15:59:06 -199.163319 2.000932 BFGS: 71 15:59:06 -199.226508 1.805679 BFGS: 72 15:59:06 -199.282118 1.593302 BFGS: 73 15:59:06 -199.330483 1.367491 BFGS: 74 15:59:06 -199.372011 1.127502 BFGS: 75 15:59:06 -199.407564 0.966767 BFGS: 76 15:59:06 -199.437125 0.868304 BFGS: 77 15:59:06 -199.461008 0.698857 BFGS: 78 15:59:06 -199.478458 0.427550 BFGS: 79 15:59:06 -199.486529 0.228995 BFGS: 80 15:59:06 -199.492999 0.093459 BFGS: 81 15:59:06 -199.494158 0.027362 BFGS: 82 15:59:06 -199.494246 0.014940 BFGS: 83 15:59:06 -199.494249 0.007200 BFGS: 84 15:59:06 -199.494249 0.000147 BFGS: 85 15:59:07 -199.494249 0.000007 BFGS: 86 15:59:07 -199.494249 0.000002 BFGS: 87 15:59:07 -199.494249 0.000000 BFGS: 88 15:59:07 -199.494249 0.000000 Minimization converged after 88 steps. Maximum force component: 1.2689938886332368e-09 eV/Angstrom Maximum stress component: 8.590534343953835e-11 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', 'N', 'N'] basis = [[4.64023038e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [9.86803998e-34 1.00000000e+00 7.39340994e-01] [0.00000000e+00 1.00000000e+00 2.60659006e-01] [5.00000000e-01 5.00000000e-01 2.39340994e-01] [5.00000000e-01 5.00000000e-01 7.60659006e-01] [7.39340994e-01 7.39340994e-01 0.00000000e+00] [2.60659006e-01 2.60659006e-01 0.00000000e+00] [2.60659006e-01 7.39340994e-01 0.00000000e+00] [7.39340994e-01 2.60659006e-01 0.00000000e+00] [2.39340994e-01 2.39340994e-01 5.00000000e-01] [7.60659006e-01 7.60659006e-01 5.00000000e-01] [7.60659006e-01 2.39340994e-01 5.00000000e-01] [2.39340994e-01 7.60659006e-01 5.00000000e-01] [2.54168498e-67 1.00000000e+00 1.47347893e-48] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[5.253657406703884, 8.355861606275758e-36, -3.484948809019106e-32], [3.9339648479164956e-36, 5.253657406703865, 8.222542938334411e-17], [-1.736540804994258e-32, 8.363967342587259e-16, 7.429793556679322]]) forces = [[ 3.23781636e-31 5.18050617e-31 8.10805333e-48] [ 1.03610123e-30 -1.03610123e-30 -1.62161067e-47] [ 1.03610123e-30 -1.03610123e-30 -1.62161067e-47] [ 5.18050617e-31 5.18050617e-31 8.10805333e-48] [-9.71344907e-32 -1.32501285e-25 -1.17703101e-09] [-4.20916126e-31 1.32501803e-25 1.17703101e-09] [ 2.75103522e-42 -1.32501544e-25 -1.17703101e-09] [-5.18050617e-31 1.32501803e-25 1.17703101e-09] [-1.26899389e-09 -1.26899389e-09 -1.98603963e-26] [ 1.26899389e-09 1.26899389e-09 1.98614953e-26] [ 1.26899389e-09 -1.26899389e-09 -1.98614953e-26] [-1.26899389e-09 1.26899389e-09 1.98611290e-26] [-1.26899389e-09 -1.26899389e-09 -1.98605795e-26] [ 1.26899389e-09 1.26899389e-09 1.98614953e-26] [ 1.26899389e-09 -1.26899389e-09 -1.98614953e-26] [-1.26899389e-09 1.26899389e-09 1.98613121e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.59053434e-11 -8.59053434e-11 -1.72596421e-11 1.29628382e-26 1.89466841e-33 5.43921339e-49] energy per atom = -11.083013840714608 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A8B_tI18_139_deh_a, while relaxed is A8B_cF36_225_ce_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.