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_LiyanageKimHouze_2014_FeC__MO_075279800195_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 17:00:51 -553.399588 1.5587 BFGS: 1 17:00:52 -554.890439 1.0872 BFGS: 2 17:00:52 -556.835873 1.0501 BFGS: 3 17:00:53 -557.126489 1.0393 BFGS: 4 17:00:54 -557.426125 1.0127 BFGS: 5 17:00:55 -557.659262 0.9832 BFGS: 6 17:00:56 -557.813593 0.9562 BFGS: 7 17:00:56 -557.918424 0.9325 BFGS: 8 17:00:57 -558.010297 0.9106 BFGS: 9 17:00:58 -558.103571 0.8895 BFGS: 10 17:00:59 -558.200896 0.8688 BFGS: 11 17:00:59 -558.302007 0.8482 BFGS: 12 17:01:00 -558.406127 0.8277 BFGS: 13 17:01:01 -558.512474 0.8073 BFGS: 14 17:01:02 -558.620355 0.7869 BFGS: 15 17:01:02 -558.729162 0.7666 BFGS: 16 17:01:03 -558.838357 0.7464 BFGS: 17 17:01:03 -558.947467 0.7262 BFGS: 18 17:01:04 -559.056068 0.7062 BFGS: 19 17:01:04 -559.163789 0.6861 BFGS: 20 17:01:05 -559.270300 0.6662 BFGS: 21 17:01:05 -559.375315 0.6464 BFGS: 22 17:01:06 -559.478584 0.6267 BFGS: 23 17:01:06 -559.579890 0.6071 BFGS: 24 17:01:06 -559.679051 0.5876 BFGS: 25 17:01:07 -559.775910 0.5682 BFGS: 26 17:01:07 -559.870335 0.5489 BFGS: 27 17:01:08 -559.962216 0.5298 BFGS: 28 17:01:09 -560.051461 0.5108 BFGS: 29 17:01:09 -560.137995 0.4919 BFGS: 30 17:01:10 -560.221755 0.4732 BFGS: 31 17:01:10 -560.302694 0.4546 BFGS: 32 17:01:10 -560.380770 0.4361 BFGS: 33 17:01:11 -560.455954 0.4178 BFGS: 34 17:01:12 -560.528222 0.3996 BFGS: 35 17:01:13 -560.597556 0.3816 BFGS: 36 17:01:14 -560.663944 0.3636 BFGS: 37 17:01:14 -560.727377 0.3458 BFGS: 38 17:01:15 -560.787849 0.3282 BFGS: 39 17:01:15 -560.845356 0.3106 BFGS: 40 17:01:16 -560.899896 0.2932 BFGS: 41 17:01:16 -560.951467 0.2759 BFGS: 42 17:01:16 -561.000069 0.2586 BFGS: 43 17:01:17 -561.045704 0.2416 BFGS: 44 17:01:17 -561.088375 0.2246 BFGS: 45 17:01:18 -561.128085 0.2077 BFGS: 46 17:01:18 -561.164838 0.1910 BFGS: 47 17:01:19 -561.198639 0.1744 BFGS: 48 17:01:19 -561.229494 0.1579 BFGS: 49 17:01:20 -561.257409 0.1415 BFGS: 50 17:01:20 -561.282389 0.1252 BFGS: 51 17:01:21 -561.304439 0.1090 BFGS: 52 17:01:21 -561.323565 0.0930 BFGS: 53 17:01:22 -561.339772 0.0771 BFGS: 54 17:01:23 -561.353062 0.0613 BFGS: 55 17:01:23 -561.363439 0.0457 BFGS: 56 17:01:24 -561.370900 0.0301 BFGS: 57 17:01:24 -561.375440 0.0147 BFGS: 58 17:01:25 -561.377037 0.0036 BFGS: 59 17:01:25 -561.377044 0.0028 BFGS: 60 17:01:26 -561.377054 0.0013 BFGS: 61 17:01:26 -561.377058 0.0004 BFGS: 62 17:01:27 -561.377059 0.0001 BFGS: 63 17:01:27 -561.377059 0.0000 BFGS: 64 17:01:28 -561.377059 0.0000 BFGS: 65 17:01:28 -561.377059 0.0000 BFGS: 66 17:01:29 -561.377059 0.0000 BFGS: 67 17:01:29 -561.377059 0.0000 BFGS: 68 17:01:30 -561.377059 0.0000 BFGS: 69 17:01:30 -561.377059 0.0000 BFGS: 70 17:01:31 -561.377059 0.0000 BFGS: 71 17:01:32 -561.377059 0.0000 BFGS: 72 17:01:33 -561.377059 0.0000 BFGS: 73 17:01:33 -561.377059 0.0000 Minimization converged after 73 steps. Maximum force component: 6.590308290826857e-09 eV/Angstrom Maximum stress component: 6.776042535121857e-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 = [[7.33292771e-01 0.00000000e+00 0.00000000e+00] [2.66707229e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.33292771e-01 0.00000000e+00] [1.00000000e+00 2.66707229e-01 5.76901965e-35] [1.00000000e+00 1.84608629e-35 7.33292771e-01] [1.00000000e+00 0.00000000e+00 2.66707229e-01] [7.33292771e-01 5.00000000e-01 5.00000000e-01] [2.66707229e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.33292771e-01 5.00000000e-01] [1.00000000e+00 7.66707229e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.33292771e-01] [1.00000000e+00 5.00000000e-01 7.66707229e-01] [2.33292771e-01 0.00000000e+00 5.00000000e-01] [7.66707229e-01 3.69217257e-35 5.00000000e-01] [5.00000000e-01 7.33292771e-01 5.00000000e-01] [5.00000000e-01 2.66707229e-01 5.00000000e-01] [5.00000000e-01 9.23043143e-36 2.33292771e-01] [5.00000000e-01 0.00000000e+00 7.66707229e-01] [2.33292771e-01 5.00000000e-01 0.00000000e+00] [7.66707229e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.33292771e-01 0.00000000e+00] [5.00000000e-01 7.66707229e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.33292771e-01] [5.00000000e-01 5.00000000e-01 2.66707229e-01] [1.00000000e+00 5.82522120e-65 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.61521572e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.61521572e-36] [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] [3.85236728e-01 3.85236728e-01 3.85236728e-01] [6.14763272e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 3.85236728e-01 6.14763272e-01] [6.14763272e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 3.85236728e-01] [3.85236728e-01 8.85236728e-01 8.85236728e-01] [6.14763272e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 8.85236728e-01 1.14763272e-01] [6.14763272e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 8.85236728e-01] [8.85236728e-01 3.85236728e-01 8.85236728e-01] [1.14763272e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 3.85236728e-01 1.14763272e-01] [1.14763272e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 8.85236728e-01] [8.85236728e-01 8.85236728e-01 3.85236728e-01] [1.14763272e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 8.85236728e-01 6.14763272e-01] [1.14763272e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 3.85236728e-01] [1.00000000e+00 1.69280419e-01 1.69280419e-01] [1.00000000e+00 8.30719581e-01 1.69280419e-01] [1.00000000e+00 1.69280419e-01 8.30719581e-01] [1.00000000e+00 8.30719581e-01 8.30719581e-01] [1.69280419e-01 7.96124711e-35 1.69280419e-01] [1.69280419e-01 1.66147766e-34 8.30719581e-01] [8.30719581e-01 0.00000000e+00 1.69280419e-01] [8.30719581e-01 0.00000000e+00 8.30719581e-01] [1.69280419e-01 1.69280419e-01 1.49994511e-35] [8.30719581e-01 1.69280419e-01 2.03069492e-34] [1.69280419e-01 8.30719581e-01 0.00000000e+00] [8.30719581e-01 8.30719581e-01 0.00000000e+00] [1.00000000e+00 6.69280419e-01 6.69280419e-01] [1.00000000e+00 3.30719581e-01 6.69280419e-01] [1.00000000e+00 6.69280419e-01 3.30719581e-01] [1.00000000e+00 3.30719581e-01 3.30719581e-01] [1.69280419e-01 5.00000000e-01 6.69280419e-01] [1.69280419e-01 5.00000000e-01 3.30719581e-01] [8.30719581e-01 5.00000000e-01 6.69280419e-01] [8.30719581e-01 5.00000000e-01 3.30719581e-01] [1.69280419e-01 6.69280419e-01 5.00000000e-01] [8.30719581e-01 6.69280419e-01 5.00000000e-01] [1.69280419e-01 3.30719581e-01 5.00000000e-01] [8.30719581e-01 3.30719581e-01 5.00000000e-01] [5.00000000e-01 1.69280419e-01 6.69280419e-01] [5.00000000e-01 8.30719581e-01 6.69280419e-01] [5.00000000e-01 1.69280419e-01 3.30719581e-01] [5.00000000e-01 8.30719581e-01 3.30719581e-01] [6.69280419e-01 9.23043143e-36 6.69280419e-01] [6.69280419e-01 1.93839060e-34 3.30719581e-01] [3.30719581e-01 0.00000000e+00 6.69280419e-01] [3.30719581e-01 0.00000000e+00 3.30719581e-01] [6.69280419e-01 1.69280419e-01 5.00000000e-01] [3.30719581e-01 1.69280419e-01 5.00000000e-01] [6.69280419e-01 8.30719581e-01 5.00000000e-01] [3.30719581e-01 8.30719581e-01 5.00000000e-01] [5.00000000e-01 6.69280419e-01 1.69280419e-01] [5.00000000e-01 3.30719581e-01 1.69280419e-01] [5.00000000e-01 6.69280419e-01 8.30719581e-01] [5.00000000e-01 3.30719581e-01 8.30719581e-01] [6.69280419e-01 5.00000000e-01 1.69280419e-01] [6.69280419e-01 5.00000000e-01 8.30719581e-01] [3.30719581e-01 5.00000000e-01 1.69280419e-01] [3.30719581e-01 5.00000000e-01 8.30719581e-01] [6.69280419e-01 6.69280419e-01 5.99978043e-35] [3.30719581e-01 6.69280419e-01 1.24610824e-34] [6.69280419e-01 3.30719581e-01 0.00000000e+00] [3.30719581e-01 3.30719581e-01 0.00000000e+00]] cellpar = Cell([[10.432502307714397, 4.5200435617638734e-32, 4.74225759527332e-33], [5.421429993142711e-32, 10.432502307714397, -4.971902576954775e-19], [1.3275117374758075e-32, -4.971902576955178e-19, 10.432502307714397]]) forces = [[ 3.56179436e-10 1.54320269e-42 1.07158766e-32] [-3.56179436e-10 -1.54320269e-42 -1.61906951e-43] [ 1.07158766e-32 3.56179436e-10 -1.69747334e-29] [-1.85094795e-42 -3.56179436e-10 1.69747334e-29] [ 4.53230077e-43 -1.69747334e-29 3.56179436e-10] [-4.53230077e-43 1.69693755e-29 -3.56179436e-10] [ 3.56179436e-10 1.54320269e-42 2.14317532e-32] [-3.56179436e-10 -1.54320269e-42 -1.07158766e-32] [ 2.14317532e-32 3.56179436e-10 -1.69747334e-29] [-1.60738149e-32 -3.56179436e-10 1.69747334e-29] [ 4.53230077e-43 -1.69747334e-29 3.56179436e-10] [-4.53230077e-43 1.69640175e-29 -3.56179436e-10] [ 3.56179436e-10 1.54320269e-42 2.14317532e-32] [-3.56179436e-10 -2.67896915e-33 -1.07158766e-32] [ 2.14317532e-32 3.56179436e-10 -1.69747334e-29] [ 1.07158766e-32 -3.56179436e-10 1.69747334e-29] [ 4.53230077e-43 -1.69693755e-29 3.56179436e-10] [-4.53230077e-43 1.69747334e-29 -3.56179436e-10] [ 3.56179436e-10 1.54320269e-42 1.07158766e-32] [-3.56179436e-10 -1.54320269e-42 -1.07158766e-32] [ 1.07158766e-32 3.56179436e-10 -1.69747334e-29] [-2.14317532e-32 -3.56179436e-10 1.69747334e-29] [ 4.53230077e-43 -1.69747334e-29 3.56179436e-10] [-4.53230077e-43 1.69854493e-29 -3.56179436e-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] [-2.67896915e-31 -2.14317532e-32 9.05491571e-31] [ 4.71498570e-31 2.73254853e-31 4.98288261e-31] [-2.08959593e-31 -1.12516704e-31 -7.55469299e-31] [ 7.07247854e-31 -5.35793829e-32 3.18797328e-31] [-3.00044544e-31 -6.96531978e-32 1.44664334e-31] [ 5.89373212e-32 -7.50111361e-32 -8.62628065e-31] [-5.89373212e-32 4.82214446e-32 7.12605793e-31] [-2.89328668e-31 5.35793829e-32 -2.41107223e-31] [ 1.72144445e-11 1.72144445e-11 1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 -1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 -1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 -1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 -1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 1.72144445e-11] [-4.26336897e-41 -6.59030829e-09 -6.59030829e-09] [-1.07158766e-32 6.59030829e-09 -6.59030829e-09] [-3.21476298e-32 -6.59030829e-09 6.59030829e-09] [-1.07158765e-32 6.59030829e-09 6.59030829e-09] [-6.59030829e-09 3.14079689e-28 -6.59030829e-09] [-6.59030829e-09 -3.14101120e-28 6.59030829e-09] [ 6.59030829e-09 3.14101120e-28 -6.59030829e-09] [ 6.59030829e-09 -3.14079689e-28 6.59030829e-09] [-6.59030829e-09 -6.59030829e-09 3.14079689e-28] [ 6.59030829e-09 -6.59030829e-09 3.14101120e-28] [-6.59030829e-09 6.59030829e-09 -3.14058257e-28] [ 6.59030829e-09 6.59030829e-09 -3.14101120e-28] [-4.26336897e-41 -6.59030829e-09 -6.59030829e-09] [-2.14317531e-32 6.59030829e-09 -6.59030829e-09] [-4.28635063e-32 -6.59030829e-09 6.59030829e-09] [-2.14317531e-32 6.59030829e-09 6.59030829e-09] [-6.59030829e-09 3.14079689e-28 -6.59030829e-09] [-6.59030829e-09 -3.14079689e-28 6.59030829e-09] [ 6.59030829e-09 3.14101120e-28 -6.59030829e-09] [ 6.59030829e-09 -3.14058257e-28 6.59030829e-09] [-6.59030829e-09 -6.59030829e-09 3.14079689e-28] [ 6.59030829e-09 -6.59030829e-09 3.14090405e-28] [-6.59030829e-09 6.59030829e-09 -3.14068973e-28] [ 6.59030829e-09 6.59030829e-09 -3.14090405e-28] [-4.26336897e-41 -6.59030829e-09 -6.59030829e-09] [ 2.58616606e-41 6.59030829e-09 -6.59030829e-09] [-2.14317532e-32 -6.59030829e-09 6.59030829e-09] [ 4.26336897e-41 6.59030829e-09 6.59030829e-09] [-6.59030829e-09 3.14079689e-28 -6.59030829e-09] [-6.59030829e-09 -3.14101120e-28 6.59030829e-09] [ 6.59030829e-09 3.14101120e-28 -6.59030829e-09] [ 6.59030829e-09 -3.14079689e-28 6.59030829e-09] [-6.59030829e-09 -6.59030829e-09 3.14079689e-28] [ 6.59030829e-09 -6.59030829e-09 3.14090405e-28] [-6.59030829e-09 6.59030829e-09 -3.14068973e-28] [ 6.59030829e-09 6.59030829e-09 -3.14090405e-28] [-4.26336897e-41 -6.59030829e-09 -6.59030829e-09] [-2.14317531e-32 6.59030829e-09 -6.59030829e-09] [-4.28635063e-32 -6.59030829e-09 6.59030829e-09] [-2.14317531e-32 6.59030829e-09 6.59030829e-09] [-6.59030829e-09 3.14079689e-28 -6.59030829e-09] [-6.59030829e-09 -3.14090405e-28 6.59030829e-09] [ 6.59030829e-09 3.14101120e-28 -6.59030829e-09] [ 6.59030829e-09 -3.14068973e-28 6.59030829e-09] [-6.59030829e-09 -6.59030829e-09 3.14079689e-28] [ 6.59030829e-09 -6.59030829e-09 3.14101120e-28] [-6.59030829e-09 6.59030829e-09 -3.14058257e-28] [ 6.59030829e-09 6.59030829e-09 -3.14079689e-28]] stress = [ 6.77604254e-11 6.77604254e-11 6.77604254e-11 -9.35243016e-27 -3.39754123e-34 3.75804957e-50] energy per atom = -4.839457407480025 =============================================== ==== 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 17:02:10 -547.106746 1.4870 BFGS: 1 17:02:11 -547.317212 1.4843 BFGS: 2 17:02:11 -547.702887 1.4754 BFGS: 3 17:02:12 -547.994442 1.4646 BFGS: 4 17:02:12 -548.226919 1.4528 BFGS: 5 17:02:13 -548.424060 1.4406 BFGS: 6 17:02:13 -548.601172 1.4283 BFGS: 7 17:02:13 -548.767631 1.4160 BFGS: 8 17:02:14 -548.928955 1.4038 BFGS: 9 17:02:14 -549.088266 1.3916 BFGS: 10 17:02:14 -549.247317 1.3795 BFGS: 11 17:02:15 -549.407089 1.3674 BFGS: 12 17:02:15 -549.568102 1.3554 BFGS: 13 17:02:15 -549.730603 1.3435 BFGS: 14 17:02:15 -549.894678 1.3317 BFGS: 15 17:02:16 -550.060322 1.3199 BFGS: 16 17:02:16 -550.227472 1.3082 BFGS: 17 17:02:16 -550.396038 1.2966 BFGS: 18 17:02:17 -550.565912 1.2851 BFGS: 19 17:02:17 -550.736975 1.2736 BFGS: 20 17:02:18 -550.909109 1.2621 BFGS: 21 17:02:18 -551.082191 1.2507 BFGS: 22 17:02:18 -551.256101 1.2393 BFGS: 23 17:02:18 -551.430720 1.2280 BFGS: 24 17:02:19 -551.605931 1.2167 BFGS: 25 17:02:19 -551.781619 1.2054 BFGS: 26 17:02:20 -551.957672 1.1941 BFGS: 27 17:02:20 -552.133980 1.1828 BFGS: 28 17:02:21 -552.310435 1.1716 BFGS: 29 17:02:21 -552.486930 1.1603 BFGS: 30 17:02:22 -552.663363 1.1491 BFGS: 31 17:02:22 -552.839631 1.1379 BFGS: 32 17:02:22 -553.015637 1.1266 BFGS: 33 17:02:23 -553.191282 1.1153 BFGS: 34 17:02:23 -553.366473 1.1041 BFGS: 35 17:02:24 -553.541118 1.0928 BFGS: 36 17:02:24 -553.715127 1.0814 BFGS: 37 17:02:25 -553.888415 1.0701 BFGS: 38 17:02:25 -554.060896 1.0587 BFGS: 39 17:02:25 -554.232489 1.0473 BFGS: 40 17:02:26 -554.403116 1.0359 BFGS: 41 17:02:26 -554.572702 1.0244 BFGS: 42 17:02:26 -554.741172 1.0129 BFGS: 43 17:02:27 -554.908458 1.0013 BFGS: 44 17:02:27 -555.074492 0.9897 BFGS: 45 17:02:28 -555.239209 0.9780 BFGS: 46 17:02:28 -555.402548 0.9663 BFGS: 47 17:02:29 -555.564449 0.9546 BFGS: 48 17:02:29 -555.724856 0.9428 BFGS: 49 17:02:29 -555.883715 0.9309 BFGS: 50 17:02:30 -556.040973 0.9190 BFGS: 51 17:02:30 -556.196583 0.9070 BFGS: 52 17:02:31 -556.350496 0.8950 BFGS: 53 17:02:31 -556.502668 0.8828 BFGS: 54 17:02:31 -556.653057 0.8707 BFGS: 55 17:02:32 -556.801621 0.8584 BFGS: 56 17:02:32 -556.948322 0.8461 BFGS: 57 17:02:32 -557.093123 0.8338 BFGS: 58 17:02:33 -557.235988 0.8213 BFGS: 59 17:02:33 -557.376882 0.8088 BFGS: 60 17:02:34 -557.515775 0.7962 BFGS: 61 17:02:34 -557.652635 0.7836 BFGS: 62 17:02:34 -557.787431 0.7708 BFGS: 63 17:02:35 -557.920136 0.7580 BFGS: 64 17:02:35 -558.050723 0.7451 BFGS: 65 17:02:35 -558.179166 0.7322 BFGS: 66 17:02:36 -558.305435 0.7192 BFGS: 67 17:02:36 -558.429499 0.7060 BFGS: 68 17:02:36 -558.551329 0.6928 BFGS: 69 17:02:37 -558.670895 0.6795 BFGS: 70 17:02:37 -558.788169 0.6661 BFGS: 71 17:02:37 -558.903122 0.6526 BFGS: 72 17:02:38 -559.015730 0.6390 BFGS: 73 17:02:38 -559.125967 0.6254 BFGS: 74 17:02:39 -559.233809 0.6116 BFGS: 75 17:02:39 -559.339234 0.5977 BFGS: 76 17:02:39 -559.442219 0.5838 BFGS: 77 17:02:39 -559.542743 0.5697 BFGS: 78 17:02:40 -559.640784 0.5556 BFGS: 79 17:02:40 -559.736324 0.5413 BFGS: 80 17:02:41 -559.829342 0.5270 BFGS: 81 17:02:41 -559.919819 0.5125 BFGS: 82 17:02:41 -560.007738 0.4980 BFGS: 83 17:02:42 -560.093081 0.4833 BFGS: 84 17:02:42 -560.175829 0.4686 BFGS: 85 17:02:42 -560.255967 0.4538 BFGS: 86 17:02:43 -560.333477 0.4389 BFGS: 87 17:02:43 -560.408344 0.4238 BFGS: 88 17:02:43 -560.480550 0.4087 BFGS: 89 17:02:44 -560.550081 0.3935 BFGS: 90 17:02:44 -560.616921 0.3781 BFGS: 91 17:02:44 -560.681055 0.3627 BFGS: 92 17:02:45 -560.742468 0.3472 BFGS: 93 17:02:45 -560.801145 0.3316 BFGS: 94 17:02:46 -560.857070 0.3158 BFGS: 95 17:02:46 -560.910231 0.3000 BFGS: 96 17:02:46 -560.960612 0.2841 BFGS: 97 17:02:47 -561.008199 0.2680 BFGS: 98 17:02:47 -561.052977 0.2519 BFGS: 99 17:02:48 -561.094935 0.2357 BFGS: 100 17:02:48 -561.134055 0.2193 BFGS: 101 17:02:49 -561.170321 0.2029 BFGS: 102 17:02:49 -561.203715 0.1863 BFGS: 103 17:02:50 -561.234221 0.1696 BFGS: 104 17:02:50 -561.261820 0.1528 BFGS: 105 17:02:51 -561.286495 0.1359 BFGS: 106 17:02:51 -561.308231 0.1188 BFGS: 107 17:02:52 -561.327011 0.1017 BFGS: 108 17:02:52 -561.342821 0.0844 BFGS: 109 17:02:53 -561.355645 0.0670 BFGS: 110 17:02:53 -561.365471 0.0495 BFGS: 111 17:02:54 -561.372289 0.0318 BFGS: 112 17:02:54 -561.376090 0.0141 BFGS: 113 17:02:55 -561.376969 0.0056 BFGS: 114 17:02:55 -561.376983 0.0051 BFGS: 115 17:02:56 -561.377056 0.0014 BFGS: 116 17:02:56 -561.377057 0.0012 BFGS: 117 17:02:57 -561.377059 0.0005 BFGS: 118 17:02:57 -561.377059 0.0005 BFGS: 119 17:02:57 -561.377059 0.0000 BFGS: 120 17:02:58 -561.377059 0.0000 BFGS: 121 17:02:59 -561.377059 0.0000 BFGS: 122 17:02:59 -561.377059 0.0000 Minimization converged after 122 steps. Maximum force component: 1.957798354415031e-09 eV/Angstrom Maximum stress component: 5.3275458316096904e-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 = [[7.33292771e-01 0.00000000e+00 0.00000000e+00] [2.66707229e-01 8.73074397e-35 5.64897001e-38] [1.00000000e+00 7.33292771e-01 0.00000000e+00] [1.00000000e+00 2.66707229e-01 8.80496623e-35] [1.00000000e+00 0.00000000e+00 7.33292771e-01] [1.00000000e+00 1.92541031e-35 2.66707229e-01] [7.33292771e-01 5.00000000e-01 5.00000000e-01] [2.66707229e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.33292771e-01 5.00000000e-01] [1.00000000e+00 7.66707229e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.33292771e-01] [1.00000000e+00 5.00000000e-01 7.66707229e-01] [2.33292771e-01 0.00000000e+00 5.00000000e-01] [7.66707229e-01 6.50456965e-35 5.00000000e-01] [5.00000000e-01 7.33292771e-01 5.00000000e-01] [5.00000000e-01 2.66707229e-01 5.00000000e-01] [5.00000000e-01 1.95425540e-35 2.33292771e-01] [5.00000000e-01 5.27865298e-35 7.66707229e-01] [2.33292771e-01 5.00000000e-01 0.00000000e+00] [7.66707229e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.33292771e-01 0.00000000e+00] [5.00000000e-01 7.66707229e-01 8.97082555e-35] [5.00000000e-01 5.00000000e-01 7.33292771e-01] [5.00000000e-01 5.00000000e-01 2.66707229e-01] [1.00000000e+00 1.04853982e-63 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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] [3.85236728e-01 3.85236728e-01 3.85236728e-01] [6.14763272e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 3.85236728e-01 6.14763272e-01] [6.14763272e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 3.85236728e-01] [3.85236728e-01 8.85236728e-01 8.85236728e-01] [6.14763272e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 8.85236728e-01 1.14763272e-01] [6.14763272e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 8.85236728e-01] [8.85236728e-01 3.85236728e-01 8.85236728e-01] [1.14763272e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 3.85236728e-01 1.14763272e-01] [1.14763272e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 8.85236728e-01] [8.85236728e-01 8.85236728e-01 3.85236728e-01] [1.14763272e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 8.85236728e-01 6.14763272e-01] [1.14763272e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 3.85236728e-01] [1.00000000e+00 1.69280419e-01 1.69280419e-01] [1.00000000e+00 8.30719581e-01 1.69280419e-01] [1.00000000e+00 1.69280419e-01 8.30719581e-01] [1.00000000e+00 8.30719581e-01 8.30719581e-01] [1.69280419e-01 1.94704413e-36 1.69280419e-01] [1.69280419e-01 0.00000000e+00 8.30719581e-01] [8.30719581e-01 7.44203534e-35 1.69280419e-01] [8.30719581e-01 4.32676473e-36 8.30719581e-01] [1.69280419e-01 1.69280419e-01 0.00000000e+00] [8.30719581e-01 1.69280419e-01 0.00000000e+00] [1.69280419e-01 8.30719581e-01 9.08620594e-35] [8.30719581e-01 8.30719581e-01 3.43256669e-35] [1.00000000e+00 6.69280419e-01 6.69280419e-01] [1.00000000e+00 3.30719581e-01 6.69280419e-01] [1.00000000e+00 6.69280419e-01 3.30719581e-01] [1.00000000e+00 3.30719581e-01 3.30719581e-01] [1.69280419e-01 5.00000000e-01 6.69280419e-01] [1.69280419e-01 5.00000000e-01 3.30719581e-01] [8.30719581e-01 5.00000000e-01 6.69280419e-01] [8.30719581e-01 5.00000000e-01 3.30719581e-01] [1.69280419e-01 6.69280419e-01 5.00000000e-01] [8.30719581e-01 6.69280419e-01 5.00000000e-01] [1.69280419e-01 3.30719581e-01 5.00000000e-01] [8.30719581e-01 3.30719581e-01 5.00000000e-01] [5.00000000e-01 1.69280419e-01 6.69280419e-01] [5.00000000e-01 8.30719581e-01 6.69280419e-01] [5.00000000e-01 1.69280419e-01 3.30719581e-01] [5.00000000e-01 8.30719581e-01 3.30719581e-01] [6.69280419e-01 2.27876276e-35 6.69280419e-01] [6.69280419e-01 0.00000000e+00 3.30719581e-01] [3.30719581e-01 9.80733340e-35 6.69280419e-01] [3.30719581e-01 1.44225491e-36 3.30719581e-01] [6.69280419e-01 1.69280419e-01 5.00000000e-01] [3.30719581e-01 1.69280419e-01 5.00000000e-01] [6.69280419e-01 8.30719581e-01 5.00000000e-01] [3.30719581e-01 8.30719581e-01 5.00000000e-01] [5.00000000e-01 6.69280419e-01 1.69280419e-01] [5.00000000e-01 3.30719581e-01 1.69280419e-01] [5.00000000e-01 6.69280419e-01 8.30719581e-01] [5.00000000e-01 3.30719581e-01 8.30719581e-01] [6.69280419e-01 5.00000000e-01 1.69280419e-01] [6.69280419e-01 5.00000000e-01 8.30719581e-01] [3.30719581e-01 5.00000000e-01 1.69280419e-01] [3.30719581e-01 5.00000000e-01 8.30719581e-01] [6.69280419e-01 6.69280419e-01 2.42298825e-35] [3.30719581e-01 6.69280419e-01 0.00000000e+00] [6.69280419e-01 3.30719581e-01 5.36518827e-35] [3.30719581e-01 3.30719581e-01 0.00000000e+00]] cellpar = Cell([[10.432502307606601, -1.01269639128063e-31, 2.39283950106662e-32], [3.1054752680749204e-32, 10.432502307606601, 2.2700704487062183e-20], [-2.350158950389112e-32, 2.2700704487076143e-20, 10.432502307606601]]) forces = [[ 7.95567187e-10 2.14317532e-32 -4.28635063e-32] [-7.95567187e-10 -2.14317532e-32 1.60738149e-32] [-2.14317532e-32 7.95567187e-10 1.76326976e-30] [ 1.07158766e-32 -7.95567187e-10 -1.73112213e-30] [ 4.28635063e-32 1.70969038e-30 7.95567187e-10] [-1.07158766e-32 -1.74183801e-30 -7.95567187e-10] [ 7.95567187e-10 2.14317532e-32 -1.07158766e-32] [-7.95567187e-10 -1.07158766e-32 -1.07158766e-32] [ 2.36818948e-42 7.95567187e-10 1.75255388e-30] [-1.07158766e-32 -7.95567187e-10 -1.74183801e-30] [ 2.14317532e-32 1.72040625e-30 7.95567187e-10] [ 1.79219643e-42 -1.74183801e-30 -7.95567187e-10] [ 7.95567187e-10 2.14317532e-32 -2.14317532e-32] [-7.95567187e-10 -2.14317532e-32 3.21476297e-32] [ 2.36818948e-42 7.95567187e-10 1.75255388e-30] [ 3.21476297e-32 -7.95567187e-10 -1.73648007e-30] [ 3.21476297e-32 1.72040625e-30 7.95567187e-10] [ 1.79219643e-42 -1.72576419e-30 -7.95567187e-10] [ 7.95567187e-10 2.14317532e-32 1.82474399e-42] [-7.95567187e-10 -1.07158766e-32 1.07158766e-32] [-1.07158766e-32 7.95567187e-10 1.76326976e-30] [ 1.07158766e-32 -7.95567187e-10 -1.73112213e-30] [ 2.14317532e-32 1.70969038e-30 7.95567187e-10] [-1.07158766e-32 -1.69897450e-30 -7.95567187e-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] [ 9.00133633e-31 -3.32192174e-30 2.51823100e-31] [-1.95564748e-30 2.57716832e-30 -3.72443685e-30] [ 7.28679607e-31 -2.35749285e-30 2.97901369e-30] [-2.22890233e-30 2.02931913e-30 2.01458480e-30] [ 9.85860645e-31 -2.50751512e-30 3.90057908e-30] [-2.01994274e-30 3.20940504e-30 2.67896915e-30] [-2.22890233e-30 2.97097678e-30 -2.21818645e-30] [ 6.96531978e-31 -1.95028954e-30 -2.06548521e-30] [ 1.95779835e-09 1.95779835e-09 1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 -1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 -1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 -1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 -1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 1.95779835e-09] [ 2.14317532e-32 -5.78068806e-10 -5.78068806e-10] [ 4.28635063e-32 5.78068806e-10 -5.78068806e-10] [-3.02298707e-42 -5.78068806e-10 5.78068806e-10] [ 4.18523561e-43 5.78068806e-10 5.78068806e-10] [-5.78068806e-10 -1.23642267e-30 -5.78068806e-10] [-5.78068806e-10 1.27928617e-30 5.78068806e-10] [ 5.78068806e-10 -1.23642267e-30 -5.78068806e-10] [ 5.78068806e-10 1.27928617e-30 5.78068806e-10] [-5.78068806e-10 -5.78068806e-10 -1.22570679e-30] [ 5.78068806e-10 -5.78068806e-10 -1.25785442e-30] [-5.78068806e-10 5.78068806e-10 1.25785442e-30] [ 5.78068806e-10 5.78068806e-10 1.21499091e-30] [ 2.14317532e-32 -5.78068806e-10 -5.78068806e-10] [ 6.42952595e-32 5.78068806e-10 -5.78068806e-10] [-3.02298707e-42 -5.78068806e-10 5.78068806e-10] [ 2.14317532e-32 5.78068806e-10 5.78068806e-10] [-5.78068806e-10 -1.25785442e-30 -5.78068806e-10] [-5.78068806e-10 1.25785442e-30 5.78068806e-10] [ 5.78068806e-10 -1.21499091e-30 -5.78068806e-10] [ 5.78068806e-10 1.25785442e-30 5.78068806e-10] [-5.78068806e-10 -5.78068806e-10 -1.23642267e-30] [ 5.78068806e-10 -5.78068806e-10 -1.21499091e-30] [-5.78068806e-10 5.78068806e-10 1.25785442e-30] [ 5.78068806e-10 5.78068806e-10 1.23642267e-30] [ 2.14317532e-32 -5.78068806e-10 -5.78068806e-10] [ 6.42952595e-32 5.78068806e-10 -5.78068806e-10] [ 1.07158766e-32 -5.78068806e-10 5.78068806e-10] [ 2.14317532e-32 5.78068806e-10 5.78068806e-10] [-5.78068806e-10 -1.25785442e-30 -5.78068806e-10] [-5.78068806e-10 1.25785442e-30 5.78068806e-10] [ 5.78068806e-10 -1.21499091e-30 -5.78068806e-10] [ 5.78068806e-10 1.25785442e-30 5.78068806e-10] [-5.78068806e-10 -5.78068806e-10 -1.21499091e-30] [ 5.78068806e-10 -5.78068806e-10 -1.25785442e-30] [-5.78068806e-10 5.78068806e-10 1.25785442e-30] [ 5.78068806e-10 5.78068806e-10 1.21499091e-30] [ 2.14317532e-32 -5.78068806e-10 -5.78068806e-10] [ 5.35793829e-32 5.78068806e-10 -5.78068806e-10] [-3.02298707e-42 -5.78068806e-10 5.78068806e-10] [ 4.18523561e-43 5.78068806e-10 5.78068806e-10] [-5.78068806e-10 -1.23642267e-30 -5.78068806e-10] [-5.78068806e-10 1.27928617e-30 5.78068806e-10] [ 5.78068806e-10 -1.23642267e-30 -5.78068806e-10] [ 5.78068806e-10 1.27928617e-30 5.78068806e-10] [-5.78068806e-10 -5.78068806e-10 -1.22570679e-30] [ 5.78068806e-10 -5.78068806e-10 -1.22570679e-30] [-5.78068806e-10 5.78068806e-10 1.25785442e-30] [ 5.78068806e-10 5.78068806e-10 1.23642267e-30]] stress = [ 5.32754583e-11 5.32754583e-11 5.32754583e-11 7.15152405e-29 -1.88755748e-35 -2.95908858e-53] energy per atom = -4.839457407479967 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0