element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 09:12:18 -249.906943 11.674185 BFGS: 1 09:12:19 -252.423160 11.365542 BFGS: 2 09:12:19 -254.145300 11.070297 BFGS: 3 09:12:19 -255.707818 10.775157 BFGS: 4 09:12:19 -257.183915 10.481040 BFGS: 5 09:12:19 -258.598476 10.188740 BFGS: 6 09:12:20 -259.960013 9.882633 BFGS: 7 09:12:20 -261.270295 9.566478 BFGS: 8 09:12:20 -262.528454 9.237938 BFGS: 9 09:12:20 -263.732309 8.894715 BFGS: 10 09:12:20 -264.880213 8.538453 BFGS: 11 09:12:21 -265.970660 8.165881 BFGS: 12 09:12:21 -266.998884 7.770439 BFGS: 13 09:12:21 -267.961872 7.354599 BFGS: 14 09:12:21 -268.857716 6.925611 BFGS: 15 09:12:22 -269.684834 6.475383 BFGS: 16 09:12:22 -270.441860 6.006106 BFGS: 17 09:12:22 -271.127456 5.515573 BFGS: 18 09:12:23 -271.741542 5.010697 BFGS: 19 09:12:23 -272.283376 4.485120 BFGS: 20 09:12:23 -272.754241 3.946055 BFGS: 21 09:12:23 -273.153386 3.387565 BFGS: 22 09:12:24 -273.485581 2.825343 BFGS: 23 09:12:24 -273.750952 2.246237 BFGS: 24 09:12:24 -273.953791 1.674627 BFGS: 25 09:12:24 -274.099400 1.108267 BFGS: 26 09:12:24 -274.197240 1.048650 BFGS: 27 09:12:25 -274.260552 1.439698 BFGS: 28 09:12:25 -274.311935 1.692119 BFGS: 29 09:12:25 -274.363759 1.752151 BFGS: 30 09:12:25 -274.414809 1.692962 BFGS: 31 09:12:26 -274.466387 1.539596 BFGS: 32 09:12:26 -274.516238 1.340946 BFGS: 33 09:12:26 -274.561358 1.096345 BFGS: 34 09:12:26 -274.599184 0.832819 BFGS: 35 09:12:27 -274.627104 0.546167 BFGS: 36 09:12:27 -274.643700 0.247950 BFGS: 37 09:12:27 -274.647740 0.028978 BFGS: 38 09:12:27 -274.647762 0.014463 BFGS: 39 09:12:27 -274.647768 0.001135 BFGS: 40 09:12:28 -274.647768 0.000629 BFGS: 41 09:12:28 -274.647768 0.000275 BFGS: 42 09:12:28 -274.647768 0.000039 BFGS: 43 09:12:28 -274.647768 0.000015 BFGS: 44 09:12:29 -274.647768 0.000000 BFGS: 45 09:12:29 -274.647768 0.000000 BFGS: 46 09:12:29 -274.647768 0.000000 BFGS: 47 09:12:29 -274.647768 0.000000 Minimization converged after 47 steps. Maximum force component: 3.330958528527982e-09 eV/Angstrom Maximum stress component: 9.465768559515157e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.19352914 0.80647086 0.68082842] [0.19352914 0.38705827 0.68082842] [0.61294173 0.80647086 0.68082842] [0.80647086 0.19352914 0.18082842] [0.80647086 0.61294173 0.18082842] [0.38705827 0.19352914 0.18082842] [0.33333333 0.66666667 0.93541501] [0.66666667 0.33333333 0.43541501] [0.54119481 0.45880519 0.88858045] [0.54119481 0.08238961 0.88858045] [0.91761039 0.45880519 0.88858045] [0.45880519 0.54119481 0.38858045] [0.45880519 0.91761039 0.38858045] [0.08238961 0.54119481 0.38858045] [0.12300813 0.87699187 0.10036131] [0.12300813 0.24601626 0.10036131] [0.75398374 0.87699187 0.10036131] [0.87699187 0.12300813 0.60036131] [0.87699187 0.75398374 0.60036131] [0.24601626 0.12300813 0.60036131]] cellpar = Cell([[6.80920418289029, 1.931340853997797e-18, -7.402107110894787e-37], [-3.404602091445145, 5.896943801938248, -9.701032874240804e-37], [4.151295593151561e-36, -1.4781585605278827e-36, 4.449015912775506]]) forces = [[ 1.76192228e-09 -1.01724630e-09 -1.11621605e-09] [-2.20407001e-26 2.03449260e-09 -1.11621605e-09] [-1.76192228e-09 -1.01724630e-09 -1.11621605e-09] [-1.76192228e-09 1.01724630e-09 -1.11621605e-09] [ 2.20407001e-26 -2.03449260e-09 -1.11621605e-09] [ 1.76192228e-09 1.01724630e-09 -1.11621605e-09] [-1.95836483e-30 2.90741777e-31 1.93814096e-10] [ 8.95252496e-31 -1.55062281e-30 1.93814096e-10] [ 1.38135736e-09 -7.97527042e-10 3.33095853e-09] [-1.61097114e-25 1.59505408e-09 3.33095853e-09] [-1.38135736e-09 -7.97527042e-10 3.33095853e-09] [-1.38135736e-09 7.97527042e-10 3.33095853e-09] [-1.49166888e-26 -1.59505408e-09 3.33095853e-09] [ 1.38135736e-09 7.97527042e-10 3.33095853e-09] [-1.85452532e-10 1.07071069e-10 -2.27934939e-09] [ 3.35133576e-27 -2.14142139e-10 -2.27934939e-09] [ 1.85452532e-10 1.07071069e-10 -2.27934939e-09] [ 1.85452532e-10 -1.07071069e-10 -2.27934939e-09] [-3.35133576e-27 2.14142139e-10 -2.27934939e-09] [-1.85452532e-10 -1.07071069e-10 -2.27934939e-09]] stress = [-1.97266055e-11 -1.97266055e-11 9.46576856e-11 1.75398663e-32 4.33999138e-33 4.19674166e-29] energy per atom = -13.732388391339473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0