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_002 ==== 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 10:31:35 -454.391750 4.7594 BFGS: 1 10:31:35 -462.913515 3.5320 BFGS: 2 10:31:35 -466.971477 1.6425 BFGS: 3 10:31:35 -467.809382 0.7420 BFGS: 4 10:31:35 -468.069952 0.6878 BFGS: 5 10:31:35 -468.459011 0.5636 BFGS: 6 10:31:35 -468.518361 0.5393 BFGS: 7 10:31:36 -468.547396 0.5319 BFGS: 8 10:31:36 -468.589218 0.5226 BFGS: 9 10:31:36 -468.644643 0.5101 BFGS: 10 10:31:36 -468.702126 0.4970 BFGS: 11 10:31:36 -468.761861 0.4837 BFGS: 12 10:31:36 -468.823151 0.4700 BFGS: 13 10:31:36 -468.885392 0.4562 BFGS: 14 10:31:36 -468.948115 0.4423 BFGS: 15 10:31:36 -469.010935 0.4282 BFGS: 16 10:31:36 -469.073523 0.4141 BFGS: 17 10:31:37 -469.135584 0.4000 BFGS: 18 10:31:37 -469.196855 0.3858 BFGS: 19 10:31:37 -469.257098 0.3717 BFGS: 20 10:31:37 -469.316101 0.3575 BFGS: 21 10:31:37 -469.373678 0.3434 BFGS: 22 10:31:37 -469.429664 0.3293 BFGS: 23 10:31:37 -469.483921 0.3153 BFGS: 24 10:31:37 -469.536328 0.3013 BFGS: 25 10:31:37 -469.586786 0.2873 BFGS: 26 10:31:37 -469.635212 0.2734 BFGS: 27 10:31:37 -469.681536 0.2595 BFGS: 28 10:31:38 -469.725704 0.2457 BFGS: 29 10:31:38 -469.767669 0.2320 BFGS: 30 10:31:38 -469.807397 0.2183 BFGS: 31 10:31:38 -469.844860 0.2047 BFGS: 32 10:31:38 -469.880036 0.1911 BFGS: 33 10:31:38 -469.912910 0.1777 BFGS: 34 10:31:38 -469.943471 0.1642 BFGS: 35 10:31:38 -469.971710 0.1509 BFGS: 36 10:31:38 -469.997624 0.1376 BFGS: 37 10:31:38 -470.021210 0.1244 BFGS: 38 10:31:39 -470.042468 0.1113 BFGS: 39 10:31:39 -470.061400 0.0982 BFGS: 40 10:31:39 -470.078009 0.0852 BFGS: 41 10:31:39 -470.092299 0.0723 BFGS: 42 10:31:39 -470.104275 0.0594 BFGS: 43 10:31:39 -470.113941 0.0466 BFGS: 44 10:31:39 -470.121303 0.0339 BFGS: 45 10:31:39 -470.126367 0.0212 BFGS: 46 10:31:39 -470.129134 0.0086 BFGS: 47 10:31:39 -470.129706 0.0009 BFGS: 48 10:31:39 -470.129706 0.0007 BFGS: 49 10:31:40 -470.129707 0.0001 BFGS: 50 10:31:40 -470.129707 0.0001 BFGS: 51 10:31:40 -470.129707 0.0000 BFGS: 52 10:31:40 -470.129707 0.0000 BFGS: 53 10:31:40 -470.129707 0.0000 BFGS: 54 10:31:40 -470.129707 0.0000 BFGS: 55 10:31:40 -470.129707 0.0000 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 10:32:05 -419.615032 4.6274 BFGS: 1 10:32:05 -430.137041 3.7665 BFGS: 2 10:32:06 -439.256970 5.4059 BFGS: 3 10:32:06 -446.090112 6.5430 BFGS: 4 10:32:06 -451.474875 6.9934 BFGS: 5 10:32:07 -455.288251 6.6752 BFGS: 6 10:32:07 -457.289250 6.1503 BFGS: 7 10:32:08 -458.556070 5.6999 BFGS: 8 10:32:08 -459.554332 5.3481 BFGS: 9 10:32:08 -460.451081 5.0661 BFGS: 10 10:32:09 -461.303723 4.8301 BFGS: 11 10:32:09 -462.133644 4.6248 BFGS: 12 10:32:09 -462.949580 4.4403 BFGS: 13 10:32:10 -463.755308 4.2700 BFGS: 14 10:32:10 -464.552433 4.1094 BFGS: 15 10:32:10 -465.341482 3.9551 BFGS: 16 10:32:10 -466.122374 3.8046 BFGS: 17 10:32:11 -466.894618 3.6559 BFGS: 18 10:32:11 -467.657384 3.5069 BFGS: 19 10:32:11 -468.409529 3.3558 BFGS: 20 10:32:11 -469.149566 3.2007 BFGS: 21 10:32:11 -469.875623 3.0491 BFGS: 22 10:32:11 -470.585375 2.9008 BFGS: 23 10:32:12 -471.275968 2.7390 BFGS: 24 10:32:12 -471.943925 2.5623 BFGS: 25 10:32:12 -472.585055 2.3691 BFGS: 26 10:32:12 -473.194336 2.1581 BFGS: 27 10:32:13 -473.765785 1.9275 BFGS: 28 10:32:13 -474.292284 1.6756 BFGS: 29 10:32:13 -474.765346 1.4006 BFGS: 30 10:32:13 -475.174832 1.1000 BFGS: 31 10:32:14 -475.508602 0.7711 BFGS: 32 10:32:14 -475.752257 0.6586 BFGS: 33 10:32:14 -475.889377 0.6726 BFGS: 34 10:32:15 -475.914865 0.6823 BFGS: 35 10:32:15 -475.918740 0.6827 BFGS: 36 10:32:15 -475.948067 0.6924 BFGS: 37 10:32:16 -475.958792 0.6970 BFGS: 38 10:32:16 -475.978009 0.7009 BFGS: 39 10:32:16 -476.012938 0.6998 BFGS: 40 10:32:17 -476.062251 0.6924 BFGS: 41 10:32:17 -476.119937 0.6816 BFGS: 42 10:32:17 -476.184396 0.6691 BFGS: 43 10:32:17 -476.253927 0.6705 BFGS: 44 10:32:18 -476.327202 0.6753 BFGS: 45 10:32:18 -476.403226 0.6741 BFGS: 46 10:32:18 -476.481247 0.6688 BFGS: 47 10:32:19 -476.560693 0.6608 BFGS: 48 10:32:19 -476.641122 0.6508 BFGS: 49 10:32:19 -476.722187 0.6395 BFGS: 50 10:32:19 -476.803609 0.6272 BFGS: 51 10:32:20 -476.885159 0.6144 BFGS: 52 10:32:20 -476.966646 0.6011 BFGS: 53 10:32:20 -477.047906 0.5876 BFGS: 54 10:32:20 -477.128792 0.5740 BFGS: 55 10:32:21 -477.209176 0.5603 BFGS: 56 10:32:21 -477.288937 0.5466 BFGS: 57 10:32:21 -477.367965 0.5329 BFGS: 58 10:32:22 -477.446159 0.5192 BFGS: 59 10:32:22 -477.523420 0.5056 BFGS: 60 10:32:22 -477.599658 0.4920 BFGS: 61 10:32:22 -477.674784 0.4785 BFGS: 62 10:32:23 -477.748716 0.4650 BFGS: 63 10:32:23 -477.821374 0.4516 BFGS: 64 10:32:23 -477.892682 0.4382 BFGS: 65 10:32:23 -477.962570 0.4249 BFGS: 66 10:32:24 -478.030969 0.4127 BFGS: 67 10:32:24 -478.097815 0.4050 BFGS: 68 10:32:24 -478.163045 0.3968 BFGS: 69 10:32:24 -478.226602 0.3880 BFGS: 70 10:32:25 -478.288429 0.3788 BFGS: 71 10:32:25 -478.348476 0.3690 BFGS: 72 10:32:25 -478.406691 0.3589 BFGS: 73 10:32:25 -478.463029 0.3483 BFGS: 74 10:32:25 -478.517444 0.3374 BFGS: 75 10:32:26 -478.569895 0.3261 BFGS: 76 10:32:26 -478.620341 0.3144 BFGS: 77 10:32:27 -478.668745 0.3024 BFGS: 78 10:32:27 -478.715070 0.2901 BFGS: 79 10:32:27 -478.759282 0.2775 BFGS: 80 10:32:28 -478.801349 0.2646 BFGS: 81 10:32:28 -478.841239 0.2515 BFGS: 82 10:32:28 -478.878921 0.2381 BFGS: 83 10:32:29 -478.914368 0.2244 BFGS: 84 10:32:29 -478.947551 0.2104 BFGS: 85 10:32:29 -478.978444 0.1962 BFGS: 86 10:32:30 -479.007021 0.1818 BFGS: 87 10:32:30 -479.033256 0.1672 BFGS: 88 10:32:30 -479.057124 0.1523 BFGS: 89 10:32:30 -479.078602 0.1372 BFGS: 90 10:32:31 -479.097666 0.1218 BFGS: 91 10:32:31 -479.114290 0.1062 BFGS: 92 10:32:31 -479.128452 0.0903 BFGS: 93 10:32:32 -479.140126 0.0742 BFGS: 94 10:32:32 -479.149286 0.0577 BFGS: 95 10:32:33 -479.155905 0.0409 BFGS: 96 10:32:33 -479.159950 0.0236 BFGS: 97 10:32:33 -479.161379 0.0055 BFGS: 98 10:32:33 -479.161386 0.0043 BFGS: 99 10:32:33 -479.161397 0.0019 BFGS: 100 10:32:34 -479.161404 0.0006 BFGS: 101 10:32:34 -479.161405 0.0002 BFGS: 102 10:32:34 -479.161406 0.0001 BFGS: 103 10:32:35 -479.161406 0.0001 BFGS: 104 10:32:35 -479.161406 0.0000 BFGS: 105 10:32:35 -479.161406 0.0000 BFGS: 106 10:32:35 -479.161406 0.0000 BFGS: 107 10:32:36 -479.161406 0.0000 BFGS: 108 10:32:36 -479.161406 0.0000 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