element(s): ['C', 'Fe'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.1828', '0.72081922', '0.38072966', '0.16775501'] Parameter values for parameter set 1: ['10.9627', '0.72925845', '0.38428785', '0.1708761'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72081922 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38072966 0.38072966 0.38072966] [0. 0.16775501 0.16775501]] spacegroup = 225 cell = [[10.1828, 0, 0], [0, 10.1828, 0], [0, 0, 10.1828]] ========================================= Step Time Energy fmax BFGS: 0 11:18:36 -454.391750 4.759379 BFGS: 1 11:18:37 -462.913515 3.531968 BFGS: 2 11:18:38 -466.971477 1.642545 BFGS: 3 11:18:38 -467.809382 0.741997 BFGS: 4 11:18:39 -468.069952 0.687763 BFGS: 5 11:18:40 -468.459011 0.563589 BFGS: 6 11:18:41 -468.518361 0.539254 BFGS: 7 11:18:42 -468.547396 0.531899 BFGS: 8 11:18:42 -468.589218 0.522649 BFGS: 9 11:18:43 -468.644643 0.510055 BFGS: 10 11:18:43 -468.702126 0.497040 BFGS: 11 11:18:44 -468.761861 0.483663 BFGS: 12 11:18:45 -468.823151 0.470024 BFGS: 13 11:18:46 -468.885392 0.456202 BFGS: 14 11:18:47 -468.948115 0.442253 BFGS: 15 11:18:48 -469.010935 0.428217 BFGS: 16 11:18:49 -469.073523 0.414122 BFGS: 17 11:18:50 -469.135584 0.399991 BFGS: 18 11:18:50 -469.196855 0.385842 BFGS: 19 11:18:51 -469.257098 0.371690 BFGS: 20 11:18:52 -469.316101 0.357548 BFGS: 21 11:18:53 -469.373678 0.343426 BFGS: 22 11:18:53 -469.429664 0.329332 BFGS: 23 11:18:54 -469.483921 0.315275 BFGS: 24 11:18:55 -469.536328 0.301260 BFGS: 25 11:18:55 -469.586786 0.287293 BFGS: 26 11:18:56 -469.635212 0.273378 BFGS: 27 11:18:57 -469.681536 0.259518 BFGS: 28 11:18:58 -469.725704 0.245716 BFGS: 29 11:18:59 -469.767669 0.231975 BFGS: 30 11:19:00 -469.807397 0.218296 BFGS: 31 11:19:00 -469.844860 0.204682 BFGS: 32 11:19:01 -469.880036 0.191133 BFGS: 33 11:19:02 -469.912910 0.177650 BFGS: 34 11:19:02 -469.943471 0.164235 BFGS: 35 11:19:03 -469.971710 0.150888 BFGS: 36 11:19:04 -469.997624 0.137608 BFGS: 37 11:19:04 -470.021210 0.124398 BFGS: 38 11:19:04 -470.042468 0.111257 BFGS: 39 11:19:05 -470.061400 0.098185 BFGS: 40 11:19:06 -470.078009 0.085183 BFGS: 41 11:19:07 -470.092299 0.072250 BFGS: 42 11:19:09 -470.104275 0.059387 BFGS: 43 11:19:10 -470.113941 0.046594 BFGS: 44 11:19:11 -470.121303 0.033871 BFGS: 45 11:19:12 -470.126367 0.021218 BFGS: 46 11:19:12 -470.129134 0.008637 BFGS: 47 11:19:13 -470.129706 0.000931 BFGS: 48 11:19:14 -470.129706 0.000742 BFGS: 49 11:19:14 -470.129707 0.000129 BFGS: 50 11:19:15 -470.129707 0.000082 BFGS: 51 11:19:16 -470.129707 0.000025 BFGS: 52 11:19:16 -470.129707 0.000004 BFGS: 53 11:19:17 -470.129707 0.000000 BFGS: 54 11:19:18 -470.129707 0.000000 BFGS: 55 11:19:18 -470.129707 0.000000 Minimization converged after 55 steps. Maximum force component: 4.1725674255024975e-09 eV/Angstrom Maximum stress component: 1.579614228604907e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.06003735e-01 0.00000000e+00 9.91728902e-36] [2.93996265e-01 2.01325862e-35 0.00000000e+00] [1.00000000e+00 7.06003735e-01 0.00000000e+00] [1.00000000e+00 2.93996265e-01 1.85813412e-35] [1.00000000e+00 0.00000000e+00 7.06003735e-01] [1.00000000e+00 5.57440235e-35 2.93996265e-01] [7.06003735e-01 5.00000000e-01 5.00000000e-01] [2.93996265e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.06003735e-01 5.00000000e-01] [1.00000000e+00 7.93996265e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.06003735e-01] [1.00000000e+00 5.00000000e-01 7.93996265e-01] [2.06003735e-01 1.11488047e-34 5.00000000e-01] [7.93996265e-01 1.11488047e-34 5.00000000e-01] [5.00000000e-01 7.06003735e-01 5.00000000e-01] [5.00000000e-01 2.93996265e-01 5.00000000e-01] [5.00000000e-01 6.96800294e-35 2.06003735e-01] [5.00000000e-01 3.53045482e-34 7.93996265e-01] [2.06003735e-01 5.00000000e-01 0.00000000e+00] [7.93996265e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.06003735e-01 4.64533530e-36] [5.00000000e-01 7.93996265e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.06003735e-01] [5.00000000e-01 5.00000000e-01 2.93996265e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.11488047e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.80678573e-01 3.80678573e-01 3.80678573e-01] [6.19321427e-01 6.19321427e-01 3.80678573e-01] [6.19321427e-01 3.80678573e-01 6.19321427e-01] [3.80678573e-01 6.19321427e-01 6.19321427e-01] [3.80678573e-01 3.80678573e-01 6.19321427e-01] [6.19321427e-01 6.19321427e-01 6.19321427e-01] [3.80678573e-01 6.19321427e-01 3.80678573e-01] [6.19321427e-01 3.80678573e-01 3.80678573e-01] [3.80678573e-01 8.80678573e-01 8.80678573e-01] [6.19321427e-01 1.19321427e-01 8.80678573e-01] [6.19321427e-01 8.80678573e-01 1.19321427e-01] [3.80678573e-01 1.19321427e-01 1.19321427e-01] [3.80678573e-01 8.80678573e-01 1.19321427e-01] [6.19321427e-01 1.19321427e-01 1.19321427e-01] [3.80678573e-01 1.19321427e-01 8.80678573e-01] [6.19321427e-01 8.80678573e-01 8.80678573e-01] [8.80678573e-01 3.80678573e-01 8.80678573e-01] [1.19321427e-01 6.19321427e-01 8.80678573e-01] [1.19321427e-01 3.80678573e-01 1.19321427e-01] [8.80678573e-01 6.19321427e-01 1.19321427e-01] [8.80678573e-01 3.80678573e-01 1.19321427e-01] [1.19321427e-01 6.19321427e-01 1.19321427e-01] [8.80678573e-01 6.19321427e-01 8.80678573e-01] [1.19321427e-01 3.80678573e-01 8.80678573e-01] [8.80678573e-01 8.80678573e-01 3.80678573e-01] [1.19321427e-01 1.19321427e-01 3.80678573e-01] [1.19321427e-01 8.80678573e-01 6.19321427e-01] [8.80678573e-01 1.19321427e-01 6.19321427e-01] [8.80678573e-01 8.80678573e-01 6.19321427e-01] [1.19321427e-01 1.19321427e-01 6.19321427e-01] [8.80678573e-01 1.19321427e-01 3.80678573e-01] [1.19321427e-01 8.80678573e-01 3.80678573e-01] [1.00000000e+00 1.63947881e-01 1.63947881e-01] [1.00000000e+00 8.36052119e-01 1.63947881e-01] [1.00000000e+00 1.63947881e-01 8.36052119e-01] [1.00000000e+00 8.36052119e-01 8.36052119e-01] [1.63947881e-01 1.39360059e-35 1.63947881e-01] [1.63947881e-01 1.11488047e-34 8.36052119e-01] [8.36052119e-01 2.32266765e-35 1.63947881e-01] [8.36052119e-01 3.71626824e-35 8.36052119e-01] [1.63947881e-01 1.63947881e-01 5.57440235e-35] [8.36052119e-01 1.63947881e-01 4.18080177e-35] [1.63947881e-01 8.36052119e-01 0.00000000e+00] [8.36052119e-01 8.36052119e-01 0.00000000e+00] [1.00000000e+00 6.63947881e-01 6.63947881e-01] [1.00000000e+00 3.36052119e-01 6.63947881e-01] [1.00000000e+00 6.63947881e-01 3.36052119e-01] [1.00000000e+00 3.36052119e-01 3.36052119e-01] [1.63947881e-01 5.00000000e-01 6.63947881e-01] [1.63947881e-01 5.00000000e-01 3.36052119e-01] [8.36052119e-01 5.00000000e-01 6.63947881e-01] [8.36052119e-01 5.00000000e-01 3.36052119e-01] [1.63947881e-01 6.63947881e-01 5.00000000e-01] [8.36052119e-01 6.63947881e-01 5.00000000e-01] [1.63947881e-01 3.36052119e-01 5.00000000e-01] [8.36052119e-01 3.36052119e-01 5.00000000e-01] [5.00000000e-01 1.63947881e-01 6.63947881e-01] [5.00000000e-01 8.36052119e-01 6.63947881e-01] [5.00000000e-01 1.63947881e-01 3.36052119e-01] [5.00000000e-01 8.36052119e-01 3.36052119e-01] [6.63947881e-01 4.64533530e-34 6.63947881e-01] [6.63947881e-01 1.95104082e-34 3.36052119e-01] [3.36052119e-01 3.15882800e-34 6.63947881e-01] [3.36052119e-01 9.29067059e-35 3.36052119e-01] [6.63947881e-01 1.63947881e-01 5.00000000e-01] [3.36052119e-01 1.63947881e-01 5.00000000e-01] [6.63947881e-01 8.36052119e-01 5.00000000e-01] [3.36052119e-01 8.36052119e-01 5.00000000e-01] [5.00000000e-01 6.63947881e-01 1.63947881e-01] [5.00000000e-01 3.36052119e-01 1.63947881e-01] [5.00000000e-01 6.63947881e-01 8.36052119e-01] [5.00000000e-01 3.36052119e-01 8.36052119e-01] [6.63947881e-01 5.00000000e-01 1.63947881e-01] [6.63947881e-01 5.00000000e-01 8.36052119e-01] [3.36052119e-01 5.00000000e-01 1.63947881e-01] [3.36052119e-01 5.00000000e-01 8.36052119e-01] [6.63947881e-01 6.63947881e-01 2.04394753e-34] [3.36052119e-01 6.63947881e-01 1.67232071e-34] [6.63947881e-01 3.36052119e-01 2.78720118e-35] [3.36052119e-01 3.36052119e-01 1.85813412e-35]] cellpar = Cell([[10.364859702643994, 7.808392758460542e-32, -4.346830030055432e-32], [6.17784615770109e-32, 10.364859702643994, -1.8489581364413626e-18], [4.853873422221984e-32, -1.848958136441373e-18, 10.364859702643994]]) forces = [[-4.17256743e-09 4.25855865e-32 1.74989743e-41] [ 4.17256743e-09 -4.25855865e-32 -1.74989743e-41] [-2.48700710e-41 -4.17256743e-09 7.44375139e-28] [-1.66349945e-33 4.17256743e-09 -7.44375139e-28] [ 5.32319831e-32 7.44332554e-28 -4.17256743e-09] [-4.79087848e-32 -7.44332554e-28 4.17256743e-09] [-4.17256743e-09 6.38783797e-32 1.59695950e-32] [ 4.17256743e-09 -5.58935822e-32 -2.66159917e-33] [-2.12927933e-32 -4.17256743e-09 7.44396432e-28] [-3.99239871e-33 4.17256743e-09 -7.44391109e-28] [ 6.38783797e-32 7.44311261e-28 -4.17256743e-09] [-5.85551814e-32 -7.44332554e-28 4.17256743e-09] [-4.17256743e-09 4.25855865e-32 2.12927933e-32] [ 4.17256743e-09 -4.25855865e-32 -2.66159917e-33] [-2.48700710e-41 -4.17256743e-09 7.44407078e-28] [ 2.48700710e-41 4.17256743e-09 -7.44396432e-28] [ 8.51711730e-32 7.44332554e-28 -4.17256743e-09] [-4.25855865e-32 -7.44332554e-28 4.17256743e-09] [-4.17256743e-09 6.38783797e-32 1.74989743e-41] [ 4.17256743e-09 -3.99239873e-32 -1.74989743e-41] [-4.25855865e-32 -4.17256743e-09 7.44375139e-28] [ 2.48700710e-41 4.17256743e-09 -7.44375139e-28] [ 4.25855865e-32 7.44289968e-28 -4.17256743e-09] [-4.25855865e-32 -7.44332554e-28 4.17256743e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.12851804e-30 4.25855865e-31 -3.07414703e-30] [ 1.53308111e-30 -1.36273877e-30 -3.88859637e-30] [ 3.99239873e-31 5.11027038e-31 1.21368922e-30] [ 1.19239642e-30 -7.39924565e-31 1.95893698e-30] [-1.49049553e-30 6.81369384e-31 2.83194150e-30] [-1.23498201e-30 2.07604734e-31 2.17186491e-30] [-1.17110363e-30 5.37643030e-31 -1.80456423e-30] [-1.50114192e-30 8.51711730e-32 -1.99619937e-30] [ 1.09010234e-09 1.09010234e-09 1.09010234e-09] [-1.09010234e-09 -1.09010234e-09 1.09010234e-09] [-1.09010234e-09 1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 -1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 1.09010234e-09 -1.09010234e-09] [-1.09010234e-09 -1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 -1.09010234e-09 1.09010234e-09] [-1.09010234e-09 1.09010234e-09 1.09010234e-09] [ 1.09010234e-09 1.09010234e-09 1.09010234e-09] [-1.09010234e-09 -1.09010234e-09 1.09010234e-09] [-1.09010234e-09 1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 -1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 1.09010234e-09 -1.09010234e-09] [-1.09010234e-09 -1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 -1.09010234e-09 1.09010234e-09] [-1.09010234e-09 1.09010234e-09 1.09010234e-09] [ 1.09010234e-09 1.09010234e-09 1.09010234e-09] [-1.09010234e-09 -1.09010234e-09 1.09010234e-09] [-1.09010234e-09 1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 -1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 1.09010234e-09 -1.09010234e-09] [-1.09010234e-09 -1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 -1.09010234e-09 1.09010234e-09] [-1.09010234e-09 1.09010234e-09 1.09010234e-09] [ 1.09010234e-09 1.09010234e-09 1.09010234e-09] [-1.09010234e-09 -1.09010234e-09 1.09010234e-09] [-1.09010234e-09 1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 -1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 1.09010234e-09 -1.09010234e-09] [-1.09010234e-09 -1.09010234e-09 -1.09010234e-09] [ 1.09010234e-09 -1.09010234e-09 1.09010234e-09] [-1.09010234e-09 1.09010234e-09 1.09010234e-09] [-2.12927933e-31 -1.77237922e-09 -1.77237922e-09] [-2.34220726e-31 1.77237922e-09 -1.77237922e-09] [-4.25855865e-32 -1.77237922e-09 1.77237922e-09] [ 1.27756760e-31 1.77237922e-09 1.77237922e-09] [-1.77237922e-09 3.16084567e-28 -1.77237922e-09] [-1.77237922e-09 -3.16254910e-28 1.77237922e-09] [ 1.77237922e-09 3.16084567e-28 -1.77237922e-09] [ 1.77237922e-09 -3.16254910e-28 1.77237922e-09] [-1.77237922e-09 -1.77237922e-09 3.15999396e-28] [ 1.77237922e-09 -1.77237922e-09 3.15999396e-28] [-1.77237922e-09 1.77237922e-09 -3.16084567e-28] [ 1.77237922e-09 1.77237922e-09 -3.16041982e-28] [-1.70342346e-31 -1.77237922e-09 -1.77237922e-09] [-2.55513519e-31 1.77237922e-09 -1.77237922e-09] [ 8.51711730e-32 -1.77237922e-09 1.77237922e-09] [ 4.25855865e-32 1.77237922e-09 1.77237922e-09] [-1.77237922e-09 3.15999396e-28 -1.77237922e-09] [-1.77237922e-09 -3.16340081e-28 1.77237922e-09] [ 1.77237922e-09 3.16084567e-28 -1.77237922e-09] [ 1.77237922e-09 -3.16084567e-28 1.77237922e-09] [-1.77237922e-09 -1.77237922e-09 3.16127153e-28] [ 1.77237922e-09 -1.77237922e-09 3.15999396e-28] [-1.77237922e-09 1.77237922e-09 -3.16212324e-28] [ 1.77237922e-09 1.77237922e-09 -3.16212324e-28] [-1.70342346e-31 -1.77237922e-09 -1.77237922e-09] [-8.51711730e-32 1.77237922e-09 -1.77237922e-09] [ 8.51711730e-32 -1.77237922e-09 1.77237922e-09] [-1.27756759e-31 1.77237922e-09 1.77237922e-09] [-1.77237922e-09 3.15999396e-28 -1.77237922e-09] [-1.77237922e-09 -3.16340081e-28 1.77237922e-09] [ 1.77237922e-09 3.16254910e-28 -1.77237922e-09] [ 1.77237922e-09 -3.16084567e-28 1.77237922e-09] [-1.77237922e-09 -1.77237922e-09 3.16127153e-28] [ 1.77237922e-09 -1.77237922e-09 3.15935518e-28] [-1.77237922e-09 1.77237922e-09 -3.16212324e-28] [ 1.77237922e-09 1.77237922e-09 -3.16041982e-28] [-1.70342346e-31 -1.77237922e-09 -1.77237922e-09] [-1.70342346e-31 1.77237922e-09 -1.77237922e-09] [-4.25855865e-32 -1.77237922e-09 1.77237922e-09] [ 1.27756760e-31 1.77237922e-09 1.77237922e-09] [-1.77237922e-09 3.16041982e-28 -1.77237922e-09] [-1.77237922e-09 -3.16297495e-28 1.77237922e-09] [ 1.77237922e-09 3.16127153e-28 -1.77237922e-09] [ 1.77237922e-09 -3.16212324e-28 1.77237922e-09] [-1.77237922e-09 -1.77237922e-09 3.16127153e-28] [ 1.77237922e-09 -1.77237922e-09 3.15914225e-28] [-1.77237922e-09 1.77237922e-09 -3.16041982e-28] [ 1.77237922e-09 1.77237922e-09 -3.16084567e-28]] stress = [ 1.57961423e-10 1.57961423e-10 1.57961423e-10 1.77314180e-27 -4.17990703e-58 -7.52638806e-59] energy per atom = -4.052842303044312 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72925845 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38428785 0.38428785 0.38428785] [0. 0.1708761 0.1708761 ]] spacegroup = 225 cell = [[10.9627, 0, 0], [0, 10.9627, 0], [0, 0, 10.9627]] ========================================= Step Time Energy fmax BFGS: 0 11:19:50 -419.615032 4.627431 BFGS: 1 11:19:50 -430.137041 3.766519 BFGS: 2 11:19:50 -439.256970 5.405857 BFGS: 3 11:19:51 -446.090112 6.543002 BFGS: 4 11:19:51 -451.474875 6.993358 BFGS: 5 11:19:52 -455.288251 6.675168 BFGS: 6 11:19:52 -457.289250 6.150296 BFGS: 7 11:19:53 -458.556070 5.699902 BFGS: 8 11:19:53 -459.554332 5.348095 BFGS: 9 11:19:54 -460.451081 5.066101 BFGS: 10 11:19:54 -461.303723 4.830109 BFGS: 11 11:19:54 -462.133644 4.624780 BFGS: 12 11:19:55 -462.949580 4.440258 BFGS: 13 11:19:55 -463.755308 4.269971 BFGS: 14 11:19:56 -464.552433 4.109356 BFGS: 15 11:19:57 -465.341482 3.955098 BFGS: 16 11:19:57 -466.122374 3.804648 BFGS: 17 11:19:57 -466.894618 3.655891 BFGS: 18 11:19:58 -467.657384 3.506915 BFGS: 19 11:19:58 -468.409529 3.355841 BFGS: 20 11:19:59 -469.149566 3.200717 BFGS: 21 11:19:59 -469.875623 3.049073 BFGS: 22 11:20:00 -470.585375 2.900766 BFGS: 23 11:20:01 -471.275968 2.738991 BFGS: 24 11:20:01 -471.943925 2.562281 BFGS: 25 11:20:02 -472.585055 2.369139 BFGS: 26 11:20:02 -473.194336 2.158053 BFGS: 27 11:20:03 -473.765785 1.927460 BFGS: 28 11:20:03 -474.292284 1.675649 BFGS: 29 11:20:03 -474.765346 1.400624 BFGS: 30 11:20:04 -475.174832 1.100015 BFGS: 31 11:20:05 -475.508602 0.771103 BFGS: 32 11:20:05 -475.752257 0.658630 BFGS: 33 11:20:05 -475.889377 0.672573 BFGS: 34 11:20:06 -475.914865 0.682295 BFGS: 35 11:20:07 -475.918740 0.682739 BFGS: 36 11:20:07 -475.948067 0.692393 BFGS: 37 11:20:08 -475.958792 0.696985 BFGS: 38 11:20:08 -475.978009 0.700916 BFGS: 39 11:20:09 -476.012938 0.699844 BFGS: 40 11:20:09 -476.062251 0.692404 BFGS: 41 11:20:10 -476.119937 0.681649 BFGS: 42 11:20:11 -476.184396 0.669130 BFGS: 43 11:20:11 -476.253927 0.670539 BFGS: 44 11:20:12 -476.327202 0.675274 BFGS: 45 11:20:12 -476.403226 0.674089 BFGS: 46 11:20:13 -476.481247 0.668839 BFGS: 47 11:20:14 -476.560693 0.660781 BFGS: 48 11:20:14 -476.641122 0.650783 BFGS: 49 11:20:15 -476.722187 0.639453 BFGS: 50 11:20:15 -476.803609 0.627216 BFGS: 51 11:20:15 -476.885159 0.614373 BFGS: 52 11:20:16 -476.966646 0.601133 BFGS: 53 11:20:16 -477.047906 0.587645 BFGS: 54 11:20:17 -477.128792 0.574014 BFGS: 55 11:20:17 -477.209176 0.560312 BFGS: 56 11:20:18 -477.288937 0.546588 BFGS: 57 11:20:18 -477.367965 0.532876 BFGS: 58 11:20:19 -477.446159 0.519198 BFGS: 59 11:20:19 -477.523420 0.505566 BFGS: 60 11:20:20 -477.599658 0.491985 BFGS: 61 11:20:20 -477.674784 0.478458 BFGS: 62 11:20:20 -477.748716 0.464986 BFGS: 63 11:20:21 -477.821374 0.451565 BFGS: 64 11:20:21 -477.892682 0.438194 BFGS: 65 11:20:21 -477.962570 0.424868 BFGS: 66 11:20:22 -478.030969 0.412669 BFGS: 67 11:20:22 -478.097815 0.404996 BFGS: 68 11:20:22 -478.163045 0.396765 BFGS: 69 11:20:23 -478.226602 0.388008 BFGS: 70 11:20:23 -478.288429 0.378760 BFGS: 71 11:20:24 -478.348476 0.369049 BFGS: 72 11:20:24 -478.406691 0.358902 BFGS: 73 11:20:24 -478.463029 0.348345 BFGS: 74 11:20:25 -478.517444 0.337400 BFGS: 75 11:20:25 -478.569895 0.326089 BFGS: 76 11:20:26 -478.620341 0.314430 BFGS: 77 11:20:26 -478.668745 0.302441 BFGS: 78 11:20:26 -478.715070 0.290139 BFGS: 79 11:20:27 -478.759282 0.277537 BFGS: 80 11:20:27 -478.801349 0.264647 BFGS: 81 11:20:28 -478.841239 0.251482 BFGS: 82 11:20:28 -478.878921 0.238052 BFGS: 83 11:20:28 -478.914368 0.224365 BFGS: 84 11:20:28 -478.947551 0.210429 BFGS: 85 11:20:29 -478.978444 0.196249 BFGS: 86 11:20:29 -479.007021 0.181831 BFGS: 87 11:20:29 -479.033256 0.167176 BFGS: 88 11:20:29 -479.057124 0.152287 BFGS: 89 11:20:30 -479.078602 0.137163 BFGS: 90 11:20:30 -479.097666 0.121800 BFGS: 91 11:20:30 -479.114290 0.106192 BFGS: 92 11:20:31 -479.128452 0.090326 BFGS: 93 11:20:31 -479.140126 0.074185 BFGS: 94 11:20:32 -479.149286 0.057737 BFGS: 95 11:20:32 -479.155905 0.040927 BFGS: 96 11:20:32 -479.159950 0.023640 BFGS: 97 11:20:32 -479.161379 0.005530 BFGS: 98 11:20:33 -479.161386 0.004320 BFGS: 99 11:20:33 -479.161397 0.001885 BFGS: 100 11:20:34 -479.161404 0.000606 BFGS: 101 11:20:34 -479.161405 0.000187 BFGS: 102 11:20:34 -479.161406 0.000093 BFGS: 103 11:20:35 -479.161406 0.000058 BFGS: 104 11:20:35 -479.161406 0.000028 BFGS: 105 11:20:35 -479.161406 0.000004 BFGS: 106 11:20:36 -479.161406 0.000001 BFGS: 107 11:20:36 -479.161406 0.000000 BFGS: 108 11:20:36 -479.161406 0.000000 Minimization converged after 108 steps. Maximum force component: 2.3094335752392106e-09 eV/Angstrom Maximum stress component: 3.0719393491917276e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.15476410e-01 0.00000000e+00 1.01413237e-34] [2.84523590e-01 2.32109103e-34 0.00000000e+00] [1.00000000e+00 7.15476410e-01 0.00000000e+00] [1.00000000e+00 2.84523590e-01 1.82876822e-34] [1.00000000e+00 0.00000000e+00 7.15476410e-01] [1.00000000e+00 0.00000000e+00 2.84523590e-01] [7.15476410e-01 5.00000000e-01 5.00000000e-01] [2.84523590e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.15476410e-01 5.00000000e-01] [1.00000000e+00 7.84523590e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.15476410e-01] [1.00000000e+00 5.00000000e-01 7.84523590e-01] [2.15476410e-01 0.00000000e+00 5.00000000e-01] [7.84523590e-01 2.19452186e-34 5.00000000e-01] [5.00000000e-01 7.15476410e-01 5.00000000e-01] [5.00000000e-01 2.84523590e-01 5.00000000e-01] [5.00000000e-01 7.31507287e-35 2.15476410e-01] [5.00000000e-01 0.00000000e+00 7.84523590e-01] [2.15476410e-01 5.00000000e-01 1.46301457e-34] [7.84523590e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.15476410e-01 0.00000000e+00] [5.00000000e-01 7.84523590e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.15476410e-01] [5.00000000e-01 5.00000000e-01 2.84523590e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.46301457e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.92523647e-01 3.92523647e-01 3.92523647e-01] [6.07476353e-01 6.07476353e-01 3.92523647e-01] [6.07476353e-01 3.92523647e-01 6.07476353e-01] [3.92523647e-01 6.07476353e-01 6.07476353e-01] [3.92523647e-01 3.92523647e-01 6.07476353e-01] [6.07476353e-01 6.07476353e-01 6.07476353e-01] [3.92523647e-01 6.07476353e-01 3.92523647e-01] [6.07476353e-01 3.92523647e-01 3.92523647e-01] [3.92523647e-01 8.92523647e-01 8.92523647e-01] [6.07476353e-01 1.07476353e-01 8.92523647e-01] [6.07476353e-01 8.92523647e-01 1.07476353e-01] [3.92523647e-01 1.07476353e-01 1.07476353e-01] [3.92523647e-01 8.92523647e-01 1.07476353e-01] [6.07476353e-01 1.07476353e-01 1.07476353e-01] [3.92523647e-01 1.07476353e-01 8.92523647e-01] [6.07476353e-01 8.92523647e-01 8.92523647e-01] [8.92523647e-01 3.92523647e-01 8.92523647e-01] [1.07476353e-01 6.07476353e-01 8.92523647e-01] [1.07476353e-01 3.92523647e-01 1.07476353e-01] [8.92523647e-01 6.07476353e-01 1.07476353e-01] [8.92523647e-01 3.92523647e-01 1.07476353e-01] [1.07476353e-01 6.07476353e-01 1.07476353e-01] [8.92523647e-01 6.07476353e-01 8.92523647e-01] [1.07476353e-01 3.92523647e-01 8.92523647e-01] [8.92523647e-01 8.92523647e-01 3.92523647e-01] [1.07476353e-01 1.07476353e-01 3.92523647e-01] [1.07476353e-01 8.92523647e-01 6.07476353e-01] [8.92523647e-01 1.07476353e-01 6.07476353e-01] [8.92523647e-01 8.92523647e-01 6.07476353e-01] [1.07476353e-01 1.07476353e-01 6.07476353e-01] [8.92523647e-01 1.07476353e-01 3.92523647e-01] [1.07476353e-01 8.92523647e-01 3.92523647e-01] [1.00000000e+00 1.61050113e-01 1.61050113e-01] [1.00000000e+00 8.38949887e-01 1.61050113e-01] [1.00000000e+00 1.61050113e-01 8.38949887e-01] [1.00000000e+00 8.38949887e-01 8.38949887e-01] [1.61050113e-01 0.00000000e+00 1.61050113e-01] [1.61050113e-01 0.00000000e+00 8.38949887e-01] [8.38949887e-01 7.31507287e-35 1.61050113e-01] [8.38949887e-01 0.00000000e+00 8.38949887e-01] [1.61050113e-01 1.61050113e-01 0.00000000e+00] [8.38949887e-01 1.61050113e-01 0.00000000e+00] [1.61050113e-01 8.38949887e-01 0.00000000e+00] [8.38949887e-01 8.38949887e-01 0.00000000e+00] [1.00000000e+00 6.61050113e-01 6.61050113e-01] [1.00000000e+00 3.38949887e-01 6.61050113e-01] [1.00000000e+00 6.61050113e-01 3.38949887e-01] [1.00000000e+00 3.38949887e-01 3.38949887e-01] [1.61050113e-01 5.00000000e-01 6.61050113e-01] [1.61050113e-01 5.00000000e-01 3.38949887e-01] [8.38949887e-01 5.00000000e-01 6.61050113e-01] [8.38949887e-01 5.00000000e-01 3.38949887e-01] [1.61050113e-01 6.61050113e-01 5.00000000e-01] [8.38949887e-01 6.61050113e-01 5.00000000e-01] [1.61050113e-01 3.38949887e-01 5.00000000e-01] [8.38949887e-01 3.38949887e-01 5.00000000e-01] [5.00000000e-01 1.61050113e-01 6.61050113e-01] [5.00000000e-01 8.38949887e-01 6.61050113e-01] [5.00000000e-01 1.61050113e-01 3.38949887e-01] [5.00000000e-01 8.38949887e-01 3.38949887e-01] [6.61050113e-01 0.00000000e+00 6.61050113e-01] [6.61050113e-01 0.00000000e+00 3.38949887e-01] [3.38949887e-01 0.00000000e+00 6.61050113e-01] [3.38949887e-01 3.65753643e-35 3.38949887e-01] [6.61050113e-01 1.61050113e-01 5.00000000e-01] [3.38949887e-01 1.61050113e-01 5.00000000e-01] [6.61050113e-01 8.38949887e-01 5.00000000e-01] [3.38949887e-01 8.38949887e-01 5.00000000e-01] [5.00000000e-01 6.61050113e-01 1.61050113e-01] [5.00000000e-01 3.38949887e-01 1.61050113e-01] [5.00000000e-01 6.61050113e-01 8.38949887e-01] [5.00000000e-01 3.38949887e-01 8.38949887e-01] [6.61050113e-01 5.00000000e-01 1.61050113e-01] [6.61050113e-01 5.00000000e-01 8.38949887e-01] [3.38949887e-01 5.00000000e-01 1.61050113e-01] [3.38949887e-01 5.00000000e-01 8.38949887e-01] [6.61050113e-01 6.61050113e-01 0.00000000e+00] [3.38949887e-01 6.61050113e-01 0.00000000e+00] [6.61050113e-01 3.38949887e-01 0.00000000e+00] [3.38949887e-01 3.38949887e-01 0.00000000e+00]] cellpar = Cell([[10.53129602158486, -1.5594519990465114e-32, 2.98484054328649e-31], [-1.3605750089105326e-31, 10.53129602158486, -1.01745099175467e-17], [3.32957099752604e-32, -1.0174509917546636e-17, 10.53129602158486]]) forces = [[-6.81865966e-10 1.00969267e-42 -1.93258377e-41] [ 6.81865966e-10 -1.00969267e-42 1.93258377e-41] [ 8.80926518e-42 -6.81865966e-10 6.58765267e-28] [-8.80926518e-42 6.81865966e-10 -6.58765267e-28] [-2.15578514e-42 6.58765267e-28 -6.81865966e-10] [ 2.15578514e-42 -6.58765267e-28 6.81865966e-10] [-6.81865966e-10 1.00969267e-42 -1.93258377e-41] [ 6.81865966e-10 -1.00969267e-42 1.93258377e-41] [ 8.80926518e-42 -6.81865966e-10 6.58765267e-28] [-8.80926518e-42 6.81865966e-10 -6.58765267e-28] [-2.15578514e-42 6.58765267e-28 -6.81865966e-10] [ 2.15578514e-42 -6.58765267e-28 6.81865966e-10] [-6.81865966e-10 1.00969267e-42 -1.93258377e-41] [ 6.81865966e-10 -1.00969267e-42 1.93258377e-41] [ 8.80926518e-42 -6.81865966e-10 6.58765267e-28] [-8.80926518e-42 6.81865966e-10 -6.58765267e-28] [-2.15578514e-42 6.58765267e-28 -6.81865966e-10] [ 2.15578514e-42 -6.58765267e-28 6.81865966e-10] [-6.81865966e-10 1.00969267e-42 -1.93258377e-41] [ 6.81865966e-10 -1.00969267e-42 1.93258377e-41] [ 8.80926518e-42 -6.81865966e-10 6.58765267e-28] [-8.80926518e-42 6.81865966e-10 -6.58765267e-28] [-2.15578514e-42 6.58765267e-28 -6.81865966e-10] [ 2.15578514e-42 -6.58765267e-28 6.81865966e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.59858581e-31 3.05049377e-30 3.23438878e-30] [ 1.94712368e-31 -1.56851630e-30 4.65146213e-31] [ 2.92068552e-31 2.29327900e-30 -1.10337009e-30] [ 3.35337968e-31 -2.55289550e-30 -2.72597316e-30] [-1.73077661e-31 1.75241131e-30 -1.13582215e-30] [ 6.16589166e-31 -2.57453020e-30 -2.62861697e-30] [ 3.13703260e-31 -3.15866731e-30 1.83895014e-30] [-7.57214765e-32 2.37981783e-30 1.64423778e-30] [-2.30943358e-09 -2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 -2.30943358e-09 2.30943358e-09] [-2.30943358e-09 2.30943358e-09 2.30943358e-09] [-2.30943358e-09 -2.30943358e-09 2.30943358e-09] [ 2.30943358e-09 2.30943358e-09 2.30943358e-09] [-2.30943358e-09 2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 -2.30943358e-09 -2.30943358e-09] [-2.30943358e-09 -2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 -2.30943358e-09 2.30943358e-09] [-2.30943358e-09 2.30943358e-09 2.30943358e-09] [-2.30943358e-09 -2.30943358e-09 2.30943358e-09] [ 2.30943358e-09 2.30943358e-09 2.30943358e-09] [-2.30943358e-09 2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 -2.30943358e-09 -2.30943358e-09] [-2.30943358e-09 -2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 -2.30943358e-09 2.30943358e-09] [-2.30943358e-09 2.30943358e-09 2.30943358e-09] [-2.30943358e-09 -2.30943358e-09 2.30943358e-09] [ 2.30943358e-09 2.30943358e-09 2.30943358e-09] [-2.30943358e-09 2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 -2.30943358e-09 -2.30943358e-09] [-2.30943358e-09 -2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 -2.30943358e-09 2.30943358e-09] [-2.30943358e-09 2.30943358e-09 2.30943358e-09] [-2.30943358e-09 -2.30943358e-09 2.30943358e-09] [ 2.30943358e-09 2.30943358e-09 2.30943358e-09] [-2.30943358e-09 2.30943358e-09 -2.30943358e-09] [ 2.30943358e-09 -2.30943358e-09 -2.30943358e-09] [ 2.62329505e-42 -2.68842110e-10 -2.68842110e-10] [-4.32323566e-42 2.68842110e-10 -2.68842110e-10] [ 4.32323566e-42 -2.68842110e-10 2.68842110e-10] [-2.62329505e-42 2.68842110e-10 2.68842110e-10] [-2.68842110e-10 2.59734102e-28 -2.68842110e-10] [-2.68842110e-10 -2.59734102e-28 2.68842110e-10] [ 2.68842110e-10 2.59734102e-28 -2.68842110e-10] [ 2.68842110e-10 -2.59734102e-28 2.68842110e-10] [-2.68842110e-10 -2.68842110e-10 2.59734102e-28] [ 2.68842110e-10 -2.68842110e-10 2.59734102e-28] [-2.68842110e-10 2.68842110e-10 -2.59734102e-28] [ 2.68842110e-10 2.68842110e-10 -2.59734102e-28] [ 2.62329505e-42 -2.68842110e-10 -2.68842110e-10] [-4.32323566e-42 2.68842110e-10 -2.68842110e-10] [ 4.32323566e-42 -2.68842110e-10 2.68842110e-10] [-2.62329505e-42 2.68842110e-10 2.68842110e-10] [-2.68842110e-10 2.59734102e-28 -2.68842110e-10] [-2.68842110e-10 -2.59734102e-28 2.68842110e-10] [ 2.68842110e-10 2.59734102e-28 -2.68842110e-10] [ 2.68842110e-10 -2.59734102e-28 2.68842110e-10] [-2.68842110e-10 -2.68842110e-10 2.59734102e-28] [ 2.68842110e-10 -2.68842110e-10 2.59734102e-28] [-2.68842110e-10 2.68842110e-10 -2.59734102e-28] [ 2.68842110e-10 2.68842110e-10 -2.59734102e-28] [ 2.62329505e-42 -2.68842110e-10 -2.68842110e-10] [-4.32323566e-42 2.68842110e-10 -2.68842110e-10] [ 4.32323566e-42 -2.68842110e-10 2.68842110e-10] [-2.62329505e-42 2.68842110e-10 2.68842110e-10] [-2.68842110e-10 2.59734102e-28 -2.68842110e-10] [-2.68842110e-10 -2.59734102e-28 2.68842110e-10] [ 2.68842110e-10 2.59734102e-28 -2.68842110e-10] [ 2.68842110e-10 -2.59734102e-28 2.68842110e-10] [-2.68842110e-10 -2.68842110e-10 2.59734102e-28] [ 2.68842110e-10 -2.68842110e-10 2.59734102e-28] [-2.68842110e-10 2.68842110e-10 -2.59734102e-28] [ 2.68842110e-10 2.68842110e-10 -2.59734102e-28] [ 2.62329505e-42 -2.68842110e-10 -2.68842110e-10] [-4.32323566e-42 2.68842110e-10 -2.68842110e-10] [ 4.32323566e-42 -2.68842110e-10 2.68842110e-10] [-2.62329505e-42 2.68842110e-10 2.68842110e-10] [-2.68842110e-10 2.59734102e-28 -2.68842110e-10] [-2.68842110e-10 -2.59734102e-28 2.68842110e-10] [ 2.68842110e-10 2.59734102e-28 -2.68842110e-10] [ 2.68842110e-10 -2.59734102e-28 2.68842110e-10] [-2.68842110e-10 -2.68842110e-10 2.59734102e-28] [ 2.68842110e-10 -2.68842110e-10 2.59734102e-28] [-2.68842110e-10 2.68842110e-10 -2.59734102e-28] [ 2.68842110e-10 2.68842110e-10 -2.59734102e-28]] stress = [-3.07193935e-11 -3.07193935e-11 -3.07193935e-11 -5.47423331e-27 4.00616577e-60 -3.11764003e-59] energy per atom = -4.13070177206394 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0