element(s): ['Fe', 'N'] AFLOW prototype label: A3B_oC16_20_ac_b Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.7353', '1.8720461', '0.98618884', '0.33677375', '0.32728118', '0.34607425', '0.65101362', '0.011281863'] Parameter values for parameter set 1: ['5.0296', '1.7527239', '0.88559726', '0.74164243', '0.35728193', '0.33370253', '0.31367871', '0.50228474'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'N'] representative atom coordinates = [[0.33677375 0. 0. ] [0.84607425 0.15101362 0.01128186] [0. 0.32728118 0.25 ]] spacegroup = 20 cell = [[4.7353, 0, 0], [0, 8.8647, 0], [0, 0, 4.6699]] ========================================= Step Time Energy fmax BFGS: 0 16:26:36 -187.571515 10.687374 BFGS: 1 16:26:36 -189.330295 10.417241 BFGS: 2 16:26:36 -190.812980 10.021403 BFGS: 3 16:26:36 -192.177140 9.677155 BFGS: 4 16:26:36 -193.451025 9.297738 BFGS: 5 16:26:36 -194.655365 8.935098 BFGS: 6 16:26:36 -195.790095 8.535245 BFGS: 7 16:26:36 -196.860845 8.140236 BFGS: 8 16:26:36 -197.864674 7.696169 BFGS: 9 16:26:36 -198.801995 7.256371 BFGS: 10 16:26:36 -199.666253 6.750497 BFGS: 11 16:26:36 -200.460360 6.246409 BFGS: 12 16:26:36 -201.178488 5.662945 BFGS: 13 16:26:36 -201.822088 5.079440 BFGS: 14 16:26:36 -202.376340 4.448068 BFGS: 15 16:26:36 -202.842702 3.886083 BFGS: 16 16:26:36 -203.221844 3.279121 BFGS: 17 16:26:36 -203.518509 2.682443 BFGS: 18 16:26:36 -203.737233 2.059548 BFGS: 19 16:26:36 -203.885275 1.455583 BFGS: 20 16:26:36 -203.974121 0.860133 BFGS: 21 16:26:36 -204.022662 1.138615 BFGS: 22 16:26:37 -204.057510 1.385181 BFGS: 23 16:26:37 -204.102363 1.512083 BFGS: 24 16:26:37 -204.150282 1.454556 BFGS: 25 16:26:38 -204.196517 1.327967 BFGS: 26 16:26:38 -204.238802 1.137333 BFGS: 27 16:26:38 -204.275139 0.932915 BFGS: 28 16:26:39 -204.303976 0.693772 BFGS: 29 16:26:39 -204.324627 0.477108 BFGS: 30 16:26:40 -204.337019 0.217527 BFGS: 31 16:26:41 -204.341283 0.209278 BFGS: 32 16:26:42 -204.342225 0.174482 BFGS: 33 16:26:42 -204.343296 0.158564 BFGS: 34 16:26:42 -204.351832 0.070090 BFGS: 35 16:26:43 -204.354421 0.047216 BFGS: 36 16:26:43 -204.354841 0.028566 BFGS: 37 16:26:44 -204.355139 0.028502 BFGS: 38 16:26:45 -204.355256 0.015080 BFGS: 39 16:26:45 -204.355288 0.005243 BFGS: 40 16:26:46 -204.355291 0.001331 BFGS: 41 16:26:46 -204.355292 0.000257 BFGS: 42 16:26:47 -204.355292 0.000121 BFGS: 43 16:26:48 -204.355292 0.000031 BFGS: 44 16:26:49 -204.355292 0.000007 BFGS: 45 16:26:49 -204.355292 0.000001 BFGS: 46 16:26:50 -204.355292 0.000000 BFGS: 47 16:26:50 -204.355292 0.000000 BFGS: 48 16:26:51 -204.355292 0.000000 Minimization converged after 48 steps. Maximum force component: 8.736405577388737e-09 eV/Angstrom Maximum stress component: 3.4099972130017144e-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'] basis = [[3.10658141e-01 0.00000000e+00 0.00000000e+00] [6.89341859e-01 1.71150134e-35 5.00000000e-01] [8.10658141e-01 5.00000000e-01 0.00000000e+00] [1.89341859e-01 5.00000000e-01 5.00000000e-01] [8.44670929e-01 1.55329071e-01 1.09026322e-11] [1.55329071e-01 8.44670929e-01 5.00000000e-01] [1.55329071e-01 1.55329071e-01 5.00000000e-01] [8.44670929e-01 8.44670929e-01 1.00000000e+00] [3.44670929e-01 6.55329071e-01 1.09026324e-11] [6.55329071e-01 3.44670929e-01 5.00000000e-01] [6.55329071e-01 6.55329071e-01 5.00000000e-01] [3.44670929e-01 3.44670929e-01 1.00000000e+00] [1.00000000e+00 3.33333333e-01 2.50000000e-01] [1.00000000e+00 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-01 7.50000000e-01]] cellpar = Cell([4.722228424853244, 8.17913955573816, 4.2951682859021005]) forces = [[-6.64828543e-10 0.00000000e+00 0.00000000e+00] [ 6.64828543e-10 0.00000000e+00 0.00000000e+00] [-6.64828543e-10 0.00000000e+00 0.00000000e+00] [ 6.64828543e-10 0.00000000e+00 0.00000000e+00] [ 1.24067127e-09 5.31620590e-10 -4.41059181e-10] [-1.24067127e-09 -5.31620590e-10 -4.41059181e-10] [-1.24067127e-09 5.31620590e-10 4.41059181e-10] [ 1.24067127e-09 -5.31620590e-10 4.41059181e-10] [ 1.24067127e-09 5.31620590e-10 -4.41059181e-10] [-1.24067127e-09 -5.31620590e-10 -4.41059181e-10] [-1.24067127e-09 5.31620590e-10 4.41059181e-10] [ 1.24067127e-09 -5.31620590e-10 4.41059181e-10] [ 0.00000000e+00 -8.73640558e-09 0.00000000e+00] [ 0.00000000e+00 8.73640558e-09 0.00000000e+00] [ 0.00000000e+00 -8.73640558e-09 -1.69414517e-30] [ 0.00000000e+00 8.73640558e-09 0.00000000e+00]] stress = [-4.17088333e-12 2.34240378e-10 3.40999721e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.77220573041088 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'N'] representative atom coordinates = [[0.74164243 0. 0. ] [0.33370253 0.31367871 0.50228474] [0. 0.35728193 0.25 ]] spacegroup = 20 cell = [[5.0296, 0, 0], [0, 8.8155, 0], [0, 0, 4.4542]] ========================================= Step Time Energy fmax BFGS: 0 16:26:55 -185.920767 9.853167 BFGS: 1 16:26:55 -187.441445 9.461408 BFGS: 2 16:26:56 -188.842724 9.154614 BFGS: 3 16:26:56 -190.187902 8.924179 BFGS: 4 16:26:57 -191.467837 8.682213 BFGS: 5 16:26:57 -192.687511 8.448330 BFGS: 6 16:26:58 -193.840510 8.197001 BFGS: 7 16:26:59 -194.924775 7.939697 BFGS: 8 16:26:59 -195.938830 7.674893 BFGS: 9 16:27:00 -196.880422 7.383289 BFGS: 10 16:27:00 -197.749536 7.075535 BFGS: 11 16:27:00 -198.547717 6.756545 BFGS: 12 16:27:01 -199.275908 6.419101 BFGS: 13 16:27:01 -199.937260 6.072444 BFGS: 14 16:27:02 -200.534357 5.713246 BFGS: 15 16:27:02 -201.071244 5.350281 BFGS: 16 16:27:03 -201.551671 4.989859 BFGS: 17 16:27:03 -201.980602 4.619807 BFGS: 18 16:27:04 -202.362045 4.232218 BFGS: 19 16:27:04 -202.699901 3.854456 BFGS: 20 16:27:04 -202.997966 3.456091 BFGS: 21 16:27:05 -203.260273 3.062031 BFGS: 22 16:27:05 -203.488565 2.625919 BFGS: 23 16:27:05 -203.686714 2.233942 BFGS: 24 16:27:06 -203.852861 1.720581 BFGS: 25 16:27:06 -203.990351 1.340327 BFGS: 26 16:27:06 -204.094945 0.748451 BFGS: 27 16:27:07 -204.167706 0.987367 BFGS: 28 16:27:07 -204.209523 1.222571 BFGS: 29 16:27:07 -204.232031 1.171813 BFGS: 30 16:27:07 -204.274039 0.840273 BFGS: 31 16:27:08 -204.300315 0.401822 BFGS: 32 16:27:08 -204.310811 0.392290 BFGS: 33 16:27:08 -204.316416 0.497876 BFGS: 34 16:27:09 -204.324137 0.423800 BFGS: 35 16:27:09 -204.332861 0.221252 BFGS: 36 16:27:09 -204.336450 0.084068 BFGS: 37 16:27:10 -204.337427 0.033538 BFGS: 38 16:27:10 -204.337572 0.016652 BFGS: 39 16:27:10 -204.337580 0.010287 BFGS: 40 16:27:10 -204.337584 0.007930 BFGS: 41 16:27:10 -204.337597 0.013622 BFGS: 42 16:27:11 -204.337629 0.024398 BFGS: 43 16:27:11 -204.337743 0.050569 BFGS: 44 16:27:11 -204.338323 0.145840 BFGS: 45 16:27:11 -204.338549 0.267697 BFGS: 46 16:27:12 -204.339184 0.143408 BFGS: 47 16:27:12 -204.339580 0.164680 BFGS: 48 16:27:12 -204.339645 0.232788 BFGS: 49 16:27:13 -204.339787 0.210771 BFGS: 50 16:27:13 -204.340046 0.192297 BFGS: 51 16:27:13 -204.340972 0.156513 BFGS: 52 16:27:13 -204.343574 0.186519 BFGS: 53 16:27:13 -204.347478 0.237026 BFGS: 54 16:27:13 -204.350703 0.264785 BFGS: 55 16:27:14 -204.352232 0.189248 BFGS: 56 16:27:14 -204.353065 0.103881 BFGS: 57 16:27:14 -204.353467 0.023247 BFGS: 58 16:27:14 -204.353511 0.004247 BFGS: 59 16:27:14 -204.353512 0.001184 BFGS: 60 16:27:14 -204.353512 0.000237 BFGS: 61 16:27:14 -204.353512 0.000031 BFGS: 62 16:27:14 -204.353512 0.000007 BFGS: 63 16:27:14 -204.353512 0.000001 BFGS: 64 16:27:15 -204.353512 0.000000 BFGS: 65 16:27:15 -204.353512 0.000000 BFGS: 66 16:27:15 -204.353512 0.000000 Minimization converged after 66 steps. Maximum force component: 2.9210603009772323e-09 eV/Angstrom Maximum stress component: 2.599893331376591e-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'] basis = [[7.23771284e-01 0.00000000e+00 0.00000000e+00] [2.76228716e-01 0.00000000e+00 5.00000000e-01] [2.23771284e-01 5.00000000e-01 0.00000000e+00] [7.76228716e-01 5.00000000e-01 5.00000000e-01] [3.35519135e-01 3.35739251e-01 5.00685376e-01] [6.64480865e-01 6.64260749e-01 6.85375693e-04] [6.64480865e-01 3.35739251e-01 9.99314624e-01] [3.35519135e-01 6.64260749e-01 4.99314624e-01] [8.35519135e-01 8.35739251e-01 5.00685376e-01] [1.64480865e-01 1.64260749e-01 6.85375693e-04] [1.64480865e-01 8.35739251e-01 9.99314624e-01] [8.35519135e-01 1.64260749e-01 4.99314624e-01] [8.82951348e-17 3.46790209e-01 2.50000000e-01] [8.82951348e-17 6.53209791e-01 7.50000000e-01] [5.00000000e-01 8.46790209e-01 2.50000000e-01] [5.00000000e-01 1.53209791e-01 7.50000000e-01]] cellpar = Cell([4.886756322668424, 7.872474249620347, 4.297513303902763]) forces = [[ 1.20788429e-10 0.00000000e+00 0.00000000e+00] [-1.20788429e-10 0.00000000e+00 0.00000000e+00] [ 1.20788429e-10 0.00000000e+00 0.00000000e+00] [-1.20788429e-10 0.00000000e+00 0.00000000e+00] [-1.17647189e-09 9.37646514e-10 4.71011900e-10] [ 1.17647189e-09 -9.37646514e-10 4.71011900e-10] [ 1.17647189e-09 9.37646514e-10 -4.71011900e-10] [-1.17647189e-09 -9.37646514e-10 -4.71011900e-10] [-1.17647189e-09 9.37646514e-10 4.71011900e-10] [ 1.17647189e-09 -9.37646514e-10 4.71011900e-10] [ 1.17647189e-09 9.37646514e-10 -4.71011900e-10] [-1.17647189e-09 -9.37646514e-10 -4.71011900e-10] [ 0.00000000e+00 2.92106030e-09 0.00000000e+00] [ 0.00000000e+00 -2.92106030e-09 0.00000000e+00] [ 0.00000000e+00 2.92106030e-09 0.00000000e+00] [ 0.00000000e+00 -2.92106030e-09 0.00000000e+00]] stress = [-7.75014829e-11 -2.59817535e-10 -2.59989333e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.7720945285336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_oC16_20_ac_b, while relaxed is A3B_hP8_182_g_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1