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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_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 17:00:05 -553.399588 1.5587 BFGS: 1 17:00:06 -554.890439 1.0872 BFGS: 2 17:00:07 -556.835873 1.0501 BFGS: 3 17:00:07 -557.126489 1.0393 BFGS: 4 17:00:11 -557.426125 1.0127 BFGS: 5 17:00:12 -557.659262 0.9832 BFGS: 6 17:00:12 -557.813593 0.9562 BFGS: 7 17:00:14 -557.918424 0.9325 BFGS: 8 17:00:15 -558.010297 0.9106 BFGS: 9 17:00:16 -558.103570 0.8895 BFGS: 10 17:00:17 -558.200896 0.8688 BFGS: 11 17:00:18 -558.302007 0.8482 BFGS: 12 17:00:18 -558.406127 0.8277 BFGS: 13 17:00:19 -558.512474 0.8073 BFGS: 14 17:00:20 -558.620355 0.7869 BFGS: 15 17:00:20 -558.729162 0.7666 BFGS: 16 17:00:21 -558.838357 0.7464 BFGS: 17 17:00:21 -558.947467 0.7262 BFGS: 18 17:00:22 -559.056068 0.7062 BFGS: 19 17:00:22 -559.163789 0.6861 BFGS: 20 17:00:23 -559.270300 0.6662 BFGS: 21 17:00:23 -559.375315 0.6464 BFGS: 22 17:00:24 -559.478584 0.6267 BFGS: 23 17:00:24 -559.579890 0.6071 BFGS: 24 17:00:25 -559.679051 0.5876 BFGS: 25 17:00:26 -559.775910 0.5682 BFGS: 26 17:00:26 -559.870335 0.5489 BFGS: 27 17:00:27 -559.962216 0.5298 BFGS: 28 17:00:27 -560.051461 0.5108 BFGS: 29 17:00:28 -560.137995 0.4919 BFGS: 30 17:00:29 -560.221755 0.4732 BFGS: 31 17:00:29 -560.302694 0.4546 BFGS: 32 17:00:30 -560.380770 0.4361 BFGS: 33 17:00:30 -560.455954 0.4178 BFGS: 34 17:00:31 -560.528222 0.3996 BFGS: 35 17:00:31 -560.597556 0.3816 BFGS: 36 17:00:32 -560.663944 0.3636 BFGS: 37 17:00:33 -560.727377 0.3458 BFGS: 38 17:00:34 -560.787849 0.3282 BFGS: 39 17:00:34 -560.845356 0.3106 BFGS: 40 17:00:35 -560.899896 0.2932 BFGS: 41 17:00:36 -560.951467 0.2759 BFGS: 42 17:00:36 -561.000069 0.2586 BFGS: 43 17:00:37 -561.045704 0.2416 BFGS: 44 17:00:37 -561.088375 0.2246 BFGS: 45 17:00:38 -561.128085 0.2077 BFGS: 46 17:00:39 -561.164838 0.1910 BFGS: 47 17:00:39 -561.198639 0.1744 BFGS: 48 17:00:40 -561.229494 0.1579 BFGS: 49 17:00:40 -561.257409 0.1415 BFGS: 50 17:00:41 -561.282389 0.1252 BFGS: 51 17:00:42 -561.304439 0.1090 BFGS: 52 17:00:42 -561.323565 0.0930 BFGS: 53 17:00:43 -561.339772 0.0771 BFGS: 54 17:00:43 -561.353062 0.0613 BFGS: 55 17:00:43 -561.363439 0.0457 BFGS: 56 17:00:44 -561.370900 0.0301 BFGS: 57 17:00:44 -561.375440 0.0147 BFGS: 58 17:00:44 -561.377037 0.0036 BFGS: 59 17:00:44 -561.377044 0.0028 BFGS: 60 17:00:45 -561.377054 0.0013 BFGS: 61 17:00:46 -561.377058 0.0004 BFGS: 62 17:00:47 -561.377059 0.0001 BFGS: 63 17:00:48 -561.377059 0.0000 BFGS: 64 17:00:49 -561.377059 0.0000 BFGS: 65 17:00:50 -561.377059 0.0000 BFGS: 66 17:00:52 -561.377059 0.0000 BFGS: 67 17:00:53 -561.377059 0.0000 BFGS: 68 17:00:54 -561.377059 0.0000 BFGS: 69 17:00:54 -561.377059 0.0000 BFGS: 70 17:00:56 -561.377059 0.0000 BFGS: 71 17:00:56 -561.377059 0.0000 BFGS: 72 17:00:57 -561.377059 0.0000 BFGS: 73 17:00:58 -561.377059 0.0000 Minimization converged after 73 steps. Maximum force component: 6.5904550202356254e-09 eV/Angstrom Maximum stress component: 6.77599435151762e-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 1.86333820e-35] [2.66707229e-01 3.06163725e-35 2.16620607e-35] [1.00000000e+00 7.33292771e-01 0.00000000e+00] [1.00000000e+00 2.66707229e-01 0.00000000e+00] [1.00000000e+00 0.00000000e+00 7.33292771e-01] [1.00000000e+00 1.10765177e-34 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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.33292771e-01 5.00000000e-01] [5.00000000e-01 2.66707229e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.33292771e-01] [5.00000000e-01 7.38434515e-35 7.66707229e-01] [2.33292771e-01 5.00000000e-01 1.47686903e-34] [7.66707229e-01 5.00000000e-01 3.69217257e-35] [5.00000000e-01 2.33292771e-01 0.00000000e+00] [5.00000000e-01 7.66707229e-01 2.58452080e-34] [5.00000000e-01 5.00000000e-01 7.33292771e-01] [5.00000000e-01 5.00000000e-01 2.66707229e-01] [1.00000000e+00 0.00000000e+00 1.16504424e-64] [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 5.53825886e-35 1.69280419e-01] [1.69280419e-01 1.47686903e-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 8.30738829e-35] [8.30719581e-01 1.69280419e-01 1.01534746e-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 1.10765177e-34 6.69280419e-01] [6.69280419e-01 1.29226040e-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 7.38434515e-35] [3.30719581e-01 6.69280419e-01 2.21530354e-34] [6.69280419e-01 3.30719581e-01 0.00000000e+00] [3.30719581e-01 3.30719581e-01 1.84608629e-35]] cellpar = Cell([[10.432502307714396, -9.353250395414415e-32, 5.680568583959664e-32], [-7.268231672076626e-32, 10.432502307714396, 4.39495462103266e-18], [2.9046470601183464e-32, 4.394954621032795e-18, 10.432502307714396]]) forces = [[ 3.56157732e-10 1.26413857e-32 -3.41568566e-32] [-3.56157732e-10 -1.07158766e-32 -1.40645880e-32] [-2.94686606e-32 3.56157732e-10 1.50054091e-28] [ 5.35793829e-33 -3.56157732e-10 -1.50053819e-28] [-1.07158766e-32 1.50030378e-28 3.56157732e-10] [ 1.07158766e-32 -1.50053819e-28 -3.56157732e-10] [ 3.56157732e-10 -1.07158766e-32 -1.60738149e-32] [-3.56157732e-10 1.07158766e-32 -1.93930311e-42] [-1.60738149e-32 3.56157732e-10 1.50051140e-28] [-1.60738149e-32 -3.56157732e-10 -1.50051140e-28] [-1.60738149e-32 1.50045782e-28 3.56157732e-10] [ 1.07158766e-32 -1.50040424e-28 -3.56157732e-10] [ 3.56157732e-10 -1.33948457e-32 -3.21476297e-32] [-3.56157732e-10 1.07158766e-32 -1.07158766e-32] [-1.60738149e-32 3.56157732e-10 1.50051140e-28] [-1.92550907e-32 -3.56157732e-10 -1.50051140e-28] [-1.13856189e-32 1.50041764e-28 3.56157732e-10] [ 1.10507477e-32 -1.50040424e-28 -3.56157732e-10] [ 3.56157732e-10 1.07158766e-32 -1.74132994e-32] [-3.56157732e-10 -1.07158766e-32 -2.00922686e-33] [-3.08081452e-32 3.56157732e-10 1.50035401e-28] [ 5.52537386e-33 -3.56157732e-10 -1.50033727e-28] [-1.27251034e-32 1.50029708e-28 3.56157732e-10] [ 9.71126315e-33 -1.50051140e-28 -3.56157732e-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] [ 2.27176584e-30 5.14362076e-31 7.19972958e-32] [ 2.51555203e-30 -4.80874962e-31 1.68708082e-30] [ 2.08021954e-30 -5.14362076e-31 -1.11445116e-30] [ 2.57181038e-31 -1.26983137e-30 -1.32876870e-30] [-1.28590519e-31 1.41449571e-30 -3.85771557e-31] [-8.02351259e-31 -1.95564748e-31 -3.85771557e-31] [-1.15731467e-30 -1.19214127e-30 1.12349269e-30] [ 6.56347441e-32 9.00133633e-31 9.29602293e-31] [ 1.72366447e-11 1.72366447e-11 1.72366447e-11] [-1.72366447e-11 -1.72366447e-11 1.72366447e-11] [-1.72366447e-11 1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 -1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 1.72366447e-11 -1.72366447e-11] [-1.72366447e-11 -1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 -1.72366447e-11 1.72366447e-11] [-1.72366447e-11 1.72366447e-11 1.72366447e-11] [ 1.72366447e-11 1.72366447e-11 1.72366447e-11] [-1.72366447e-11 -1.72366447e-11 1.72366447e-11] [-1.72366447e-11 1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 -1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 1.72366447e-11 -1.72366447e-11] [-1.72366447e-11 -1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 -1.72366447e-11 1.72366447e-11] [-1.72366447e-11 1.72366447e-11 1.72366447e-11] [ 1.72366447e-11 1.72366447e-11 1.72366447e-11] [-1.72366447e-11 -1.72366447e-11 1.72366447e-11] [-1.72366447e-11 1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 -1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 1.72366447e-11 -1.72366447e-11] [-1.72366447e-11 -1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 -1.72366447e-11 1.72366447e-11] [-1.72366447e-11 1.72366447e-11 1.72366447e-11] [ 1.72366447e-11 1.72366447e-11 1.72366447e-11] [-1.72366447e-11 -1.72366447e-11 1.72366447e-11] [-1.72366447e-11 1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 -1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 1.72366447e-11 -1.72366447e-11] [-1.72366447e-11 -1.72366447e-11 -1.72366447e-11] [ 1.72366447e-11 -1.72366447e-11 1.72366447e-11] [-1.72366447e-11 1.72366447e-11 1.72366447e-11] [ 5.35793832e-33 -6.59045502e-09 -6.59045502e-09] [-2.14317532e-32 6.59045502e-09 -6.59045502e-09] [-1.07158765e-32 -6.59045502e-09 6.59045502e-09] [ 1.07158766e-32 6.59045502e-09 6.59045502e-09] [-6.59045502e-09 -2.77640069e-27 -6.59045502e-09] [-6.59045502e-09 2.77637323e-27 6.59045502e-09] [ 6.59045502e-09 -2.77640337e-27 -6.59045502e-09] [ 6.59045502e-09 2.77639668e-27 6.59045502e-09] [-6.59045502e-09 -6.59045502e-09 -2.77638998e-27] [ 6.59045502e-09 -6.59045502e-09 -2.77641677e-27] [-6.59045502e-09 6.59045502e-09 2.77638998e-27] [ 6.59045502e-09 6.59045502e-09 2.77641677e-27] [ 2.75657817e-41 -6.59045502e-09 -6.59045502e-09] [-1.07158766e-32 6.59045502e-09 -6.59045502e-09] [-1.07158765e-32 -6.59045502e-09 6.59045502e-09] [ 2.67896914e-32 6.59045502e-09 6.59045502e-09] [-6.59045502e-09 -2.77640337e-27 -6.59045502e-09] [-6.59045502e-09 2.77638462e-27 6.59045502e-09] [ 6.59045502e-09 -2.77640873e-27 -6.59045502e-09] [ 6.59045502e-09 2.77640069e-27 6.59045502e-09] [-6.59045502e-09 -6.59045502e-09 -2.77639534e-27] [ 6.59045502e-09 -6.59045502e-09 -2.77640605e-27] [-6.59045502e-09 6.59045502e-09 2.77638462e-27] [ 6.59045502e-09 6.59045502e-09 2.77641141e-27] [ 1.60738149e-32 -6.59045502e-09 -6.59045502e-09] [-1.07158766e-32 6.59045502e-09 -6.59045502e-09] [-1.07158765e-32 -6.59045502e-09 6.59045502e-09] [ 2.14317531e-32 6.59045502e-09 6.59045502e-09] [-6.59045502e-09 -2.77638462e-27 -6.59045502e-09] [-6.59045502e-09 2.77637390e-27 6.59045502e-09] [ 6.59045502e-09 -2.77640605e-27 -6.59045502e-09] [ 6.59045502e-09 2.77639801e-27 6.59045502e-09] [-6.59045502e-09 -6.59045502e-09 -2.77638998e-27] [ 6.59045502e-09 -6.59045502e-09 -2.77640605e-27] [-6.59045502e-09 6.59045502e-09 2.77639534e-27] [ 6.59045502e-09 6.59045502e-09 2.77641141e-27] [ 1.07158766e-32 -6.59045502e-09 -6.59045502e-09] [-2.14317532e-32 6.59045502e-09 -6.59045502e-09] [-1.07158765e-32 -6.59045502e-09 6.59045502e-09] [ 2.41107223e-32 6.59045502e-09 6.59045502e-09] [-6.59045502e-09 -2.77640337e-27 -6.59045502e-09] [-6.59045502e-09 2.77638462e-27 6.59045502e-09] [ 6.59045502e-09 -2.77640605e-27 -6.59045502e-09] [ 6.59045502e-09 2.77640002e-27 6.59045502e-09] [-6.59045502e-09 -6.59045502e-09 -2.77640069e-27] [ 6.59045502e-09 -6.59045502e-09 -2.77641677e-27] [-6.59045502e-09 6.59045502e-09 2.77638730e-27] [ 6.59045502e-09 6.59045502e-09 2.77641677e-27]] stress = [6.77599435e-11 6.77599435e-11 6.77599435e-11 4.40514953e-27 3.77504581e-35 3.38331350e-51] energy per atom = -4.839457407479963 =============================================== ==== 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 17:01:54 -547.106746 1.4870 BFGS: 1 17:01:55 -547.317212 1.4843 BFGS: 2 17:01:55 -547.702887 1.4754 BFGS: 3 17:01:55 -547.994442 1.4646 BFGS: 4 17:01:55 -548.226919 1.4528 BFGS: 5 17:01:56 -548.424060 1.4406 BFGS: 6 17:01:56 -548.601172 1.4283 BFGS: 7 17:01:57 -548.767631 1.4160 BFGS: 8 17:01:57 -548.928955 1.4038 BFGS: 9 17:01:58 -549.088266 1.3916 BFGS: 10 17:01:59 -549.247317 1.3795 BFGS: 11 17:01:59 -549.407089 1.3674 BFGS: 12 17:02:00 -549.568102 1.3554 BFGS: 13 17:02:00 -549.730603 1.3435 BFGS: 14 17:02:01 -549.894678 1.3317 BFGS: 15 17:02:01 -550.060322 1.3199 BFGS: 16 17:02:02 -550.227472 1.3082 BFGS: 17 17:02:03 -550.396038 1.2966 BFGS: 18 17:02:04 -550.565912 1.2851 BFGS: 19 17:02:04 -550.736975 1.2736 BFGS: 20 17:02:05 -550.909109 1.2621 BFGS: 21 17:02:05 -551.082191 1.2507 BFGS: 22 17:02:05 -551.256101 1.2393 BFGS: 23 17:02:06 -551.430720 1.2280 BFGS: 24 17:02:06 -551.605931 1.2167 BFGS: 25 17:02:06 -551.781619 1.2054 BFGS: 26 17:02:07 -551.957672 1.1941 BFGS: 27 17:02:07 -552.133980 1.1828 BFGS: 28 17:02:08 -552.310435 1.1716 BFGS: 29 17:02:08 -552.486930 1.1603 BFGS: 30 17:02:08 -552.663363 1.1491 BFGS: 31 17:02:09 -552.839631 1.1379 BFGS: 32 17:02:09 -553.015637 1.1266 BFGS: 33 17:02:09 -553.191282 1.1153 BFGS: 34 17:02:10 -553.366473 1.1041 BFGS: 35 17:02:10 -553.541118 1.0928 BFGS: 36 17:02:11 -553.715127 1.0814 BFGS: 37 17:02:11 -553.888415 1.0701 BFGS: 38 17:02:12 -554.060896 1.0587 BFGS: 39 17:02:12 -554.232489 1.0473 BFGS: 40 17:02:13 -554.403116 1.0359 BFGS: 41 17:02:14 -554.572702 1.0244 BFGS: 42 17:02:14 -554.741172 1.0129 BFGS: 43 17:02:15 -554.908458 1.0013 BFGS: 44 17:02:15 -555.074492 0.9897 BFGS: 45 17:02:16 -555.239210 0.9780 BFGS: 46 17:02:17 -555.402548 0.9663 BFGS: 47 17:02:17 -555.564449 0.9546 BFGS: 48 17:02:18 -555.724856 0.9428 BFGS: 49 17:02:18 -555.883715 0.9309 BFGS: 50 17:02:19 -556.040973 0.9190 BFGS: 51 17:02:20 -556.196583 0.9070 BFGS: 52 17:02:21 -556.350496 0.8950 BFGS: 53 17:02:21 -556.502668 0.8828 BFGS: 54 17:02:21 -556.653057 0.8707 BFGS: 55 17:02:22 -556.801621 0.8584 BFGS: 56 17:02:22 -556.948322 0.8461 BFGS: 57 17:02:23 -557.093123 0.8338 BFGS: 58 17:02:23 -557.235988 0.8213 BFGS: 59 17:02:24 -557.376882 0.8088 BFGS: 60 17:02:24 -557.515775 0.7962 BFGS: 61 17:02:25 -557.652635 0.7836 BFGS: 62 17:02:26 -557.787431 0.7708 BFGS: 63 17:02:26 -557.920136 0.7580 BFGS: 64 17:02:26 -558.050723 0.7451 BFGS: 65 17:02:27 -558.179166 0.7322 BFGS: 66 17:02:27 -558.305435 0.7192 BFGS: 67 17:02:28 -558.429499 0.7060 BFGS: 68 17:02:28 -558.551329 0.6928 BFGS: 69 17:02:29 -558.670895 0.6795 BFGS: 70 17:02:29 -558.788169 0.6661 BFGS: 71 17:02:30 -558.903122 0.6526 BFGS: 72 17:02:30 -559.015730 0.6390 BFGS: 73 17:02:31 -559.125967 0.6254 BFGS: 74 17:02:31 -559.233809 0.6116 BFGS: 75 17:02:31 -559.339234 0.5977 BFGS: 76 17:02:32 -559.442219 0.5838 BFGS: 77 17:02:32 -559.542743 0.5697 BFGS: 78 17:02:33 -559.640784 0.5556 BFGS: 79 17:02:34 -559.736324 0.5413 BFGS: 80 17:02:35 -559.829342 0.5270 BFGS: 81 17:02:35 -559.919819 0.5125 BFGS: 82 17:02:36 -560.007738 0.4980 BFGS: 83 17:02:36 -560.093081 0.4833 BFGS: 84 17:02:37 -560.175829 0.4686 BFGS: 85 17:02:37 -560.255967 0.4538 BFGS: 86 17:02:38 -560.333477 0.4389 BFGS: 87 17:02:38 -560.408344 0.4238 BFGS: 88 17:02:39 -560.480550 0.4087 BFGS: 89 17:02:40 -560.550081 0.3935 BFGS: 90 17:02:40 -560.616921 0.3781 BFGS: 91 17:02:41 -560.681055 0.3627 BFGS: 92 17:02:41 -560.742468 0.3472 BFGS: 93 17:02:41 -560.801145 0.3316 BFGS: 94 17:02:42 -560.857070 0.3158 BFGS: 95 17:02:43 -560.910231 0.3000 BFGS: 96 17:02:43 -560.960612 0.2841 BFGS: 97 17:02:44 -561.008199 0.2680 BFGS: 98 17:02:44 -561.052977 0.2519 BFGS: 99 17:02:45 -561.094935 0.2357 BFGS: 100 17:02:45 -561.134055 0.2193 BFGS: 101 17:02:46 -561.170321 0.2029 BFGS: 102 17:02:46 -561.203715 0.1863 BFGS: 103 17:02:47 -561.234221 0.1696 BFGS: 104 17:02:48 -561.261820 0.1528 BFGS: 105 17:02:48 -561.286495 0.1359 BFGS: 106 17:02:48 -561.308231 0.1188 BFGS: 107 17:02:49 -561.327011 0.1017 BFGS: 108 17:02:50 -561.342821 0.0844 BFGS: 109 17:02:50 -561.355645 0.0670 BFGS: 110 17:02:51 -561.365471 0.0495 BFGS: 111 17:02:52 -561.372289 0.0318 BFGS: 112 17:02:53 -561.376090 0.0141 BFGS: 113 17:02:53 -561.376969 0.0056 BFGS: 114 17:02:54 -561.376983 0.0051 BFGS: 115 17:02:55 -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 17:02:58 -561.377059 0.0000 BFGS: 120 17:02:59 -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: 1.9577970012403684e-09 eV/Angstrom Maximum stress component: 5.327565350858585e-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 8.35294251e-36] [2.66707229e-01 1.51745247e-35 0.00000000e+00] [1.00000000e+00 7.33292771e-01 0.00000000e+00] [1.00000000e+00 2.66707229e-01 5.53825886e-35] [1.00000000e+00 0.00000000e+00 7.33292771e-01] [1.00000000e+00 1.38456471e-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 9.23043143e-36 5.00000000e-01] [7.66707229e-01 1.38456471e-34 5.00000000e-01] [5.00000000e-01 7.33292771e-01 5.00000000e-01] [5.00000000e-01 2.66707229e-01 5.00000000e-01] [5.00000000e-01 6.46130200e-35 2.33292771e-01] [5.00000000e-01 3.13834669e-34 7.66707229e-01] [2.33292771e-01 5.00000000e-01 1.84608629e-35] [7.66707229e-01 5.00000000e-01 9.23043143e-36] [5.00000000e-01 2.33292771e-01 2.30760786e-35] [5.00000000e-01 7.66707229e-01 2.76912943e-34] [5.00000000e-01 5.00000000e-01 7.33292771e-01] [5.00000000e-01 5.00000000e-01 2.66707229e-01] [1.00000000e+00 3.49513272e-64 2.91261060e-65] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.84608629e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.01534746e-34] [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 0.00000000e+00 1.69280419e-01] [1.69280419e-01 2.39991217e-34 8.30719581e-01] [8.30719581e-01 0.00000000e+00 1.69280419e-01] [8.30719581e-01 1.10765177e-34 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 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 0.00000000e+00 6.69280419e-01] [6.69280419e-01 0.00000000e+00 3.30719581e-01] [3.30719581e-01 1.84608629e-35 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 0.00000000e+00] [3.30719581e-01 6.69280419e-01 0.00000000e+00] [6.69280419e-01 3.30719581e-01 0.00000000e+00] [3.30719581e-01 3.30719581e-01 0.00000000e+00]] cellpar = Cell([[10.432502307606601, 6.874518263876086e-32, -1.977590915847369e-32], [7.197702200262368e-32, 10.432502307606601, -1.499379945524553e-18], [2.197396779492766e-32, -1.4993799455245818e-18, 10.432502307606601]]) forces = [[ 7.95565279e-10 -2.14317532e-32 7.50111361e-32] [-7.95565279e-10 3.21476297e-32 1.07158766e-32] [ 8.57270127e-32 7.95565279e-10 -1.14340222e-28] [-5.48884802e-42 -7.95565279e-10 1.14329506e-28] [-2.14317532e-32 -1.14350937e-28 7.95565279e-10] [ 2.14317532e-32 1.14350937e-28 -7.95565279e-10] [ 7.95565279e-10 -2.14317532e-32 4.28635063e-32] [-7.95565279e-10 2.14317532e-32 1.50807795e-42] [ 4.28635063e-32 7.95565279e-10 -1.14361653e-28] [-5.48884802e-42 -7.95565279e-10 1.14361653e-28] [-2.14317532e-32 -1.14318790e-28 7.95565279e-10] [ 2.14317532e-32 1.14383085e-28 -7.95565279e-10] [ 7.95565279e-10 -2.14317532e-32 8.57270126e-32] [-7.95565279e-10 2.14317532e-32 1.50807795e-42] [ 3.21476297e-32 7.95565279e-10 -1.14340222e-28] [ 1.07158766e-32 -7.95565279e-10 1.14340222e-28] [-2.14317532e-32 -1.14329506e-28 7.95565279e-10] [ 3.21476297e-32 1.14393801e-28 -7.95565279e-10] [ 7.95565279e-10 -2.14317532e-32 5.35793829e-32] [-7.95565279e-10 2.14317532e-32 1.07158766e-32] [ 9.64428892e-32 7.95565279e-10 -1.14361653e-28] [ 1.07158766e-32 -7.95565279e-10 1.14372369e-28] [-2.14317532e-32 -1.14254495e-28 7.95565279e-10] [ 2.14317532e-32 1.14383085e-28 -7.95565279e-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] [ 6.85816101e-31 1.22160993e-30 1.55380210e-31] [ 2.35749285e-31 -4.07203310e-31 3.83092588e-31] [ 6.69742286e-31 1.26447344e-30 -1.50022272e-31] [-6.42952595e-32 1.15195673e-31 -2.67896915e-31] [-1.92885778e-31 -3.21476297e-32 -2.14317532e-32] [-8.25122497e-31 -1.71454025e-31 -9.10849509e-31] [-1.13588292e-30 -2.22354439e-31 -8.94775695e-31] [ 4.28635063e-32 -4.07203310e-31 -6.42952595e-32] [ 1.95779700e-09 1.95779700e-09 1.95779700e-09] [-1.95779700e-09 -1.95779700e-09 1.95779700e-09] [-1.95779700e-09 1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 -1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 1.95779700e-09 -1.95779700e-09] [-1.95779700e-09 -1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 -1.95779700e-09 1.95779700e-09] [-1.95779700e-09 1.95779700e-09 1.95779700e-09] [ 1.95779700e-09 1.95779700e-09 1.95779700e-09] [-1.95779700e-09 -1.95779700e-09 1.95779700e-09] [-1.95779700e-09 1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 -1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 1.95779700e-09 -1.95779700e-09] [-1.95779700e-09 -1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 -1.95779700e-09 1.95779700e-09] [-1.95779700e-09 1.95779700e-09 1.95779700e-09] [ 1.95779700e-09 1.95779700e-09 1.95779700e-09] [-1.95779700e-09 -1.95779700e-09 1.95779700e-09] [-1.95779700e-09 1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 -1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 1.95779700e-09 -1.95779700e-09] [-1.95779700e-09 -1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 -1.95779700e-09 1.95779700e-09] [-1.95779700e-09 1.95779700e-09 1.95779700e-09] [ 1.95779700e-09 1.95779700e-09 1.95779700e-09] [-1.95779700e-09 -1.95779700e-09 1.95779700e-09] [-1.95779700e-09 1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 -1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 1.95779700e-09 -1.95779700e-09] [-1.95779700e-09 -1.95779700e-09 -1.95779700e-09] [ 1.95779700e-09 -1.95779700e-09 1.95779700e-09] [-1.95779700e-09 1.95779700e-09 1.95779700e-09] [-5.20586814e-42 -5.78069816e-10 -5.78069816e-10] [ 2.77069254e-42 5.78069816e-10 -5.78069816e-10] [-2.77069254e-42 -5.78069816e-10 5.78069816e-10] [ 5.20586814e-42 5.78069816e-10 5.78069816e-10] [-5.78069816e-10 8.30813417e-29 -5.78069816e-10] [-5.78069816e-10 -8.30813417e-29 5.78069816e-10] [ 5.78069816e-10 8.30813417e-29 -5.78069816e-10] [ 5.78069816e-10 -8.30813417e-29 5.78069816e-10] [-5.78069816e-10 -5.78069816e-10 8.30813417e-29] [ 5.78069816e-10 -5.78069816e-10 8.30813417e-29] [-5.78069816e-10 5.78069816e-10 -8.30813417e-29] [ 5.78069816e-10 5.78069816e-10 -8.30813417e-29] [-5.20586814e-42 -5.78069816e-10 -5.78069816e-10] [ 2.77069254e-42 5.78069816e-10 -5.78069816e-10] [-2.77069254e-42 -5.78069816e-10 5.78069816e-10] [ 5.20586814e-42 5.78069816e-10 5.78069816e-10] [-5.78069816e-10 8.30813417e-29 -5.78069816e-10] [-5.78069816e-10 -8.30813417e-29 5.78069816e-10] [ 5.78069816e-10 8.30813417e-29 -5.78069816e-10] [ 5.78069816e-10 -8.30813417e-29 5.78069816e-10] [-5.78069816e-10 -5.78069816e-10 8.30813417e-29] [ 5.78069816e-10 -5.78069816e-10 8.30813417e-29] [-5.78069816e-10 5.78069816e-10 -8.30813417e-29] [ 5.78069816e-10 5.78069816e-10 -8.30813417e-29] [-5.20586814e-42 -5.78069816e-10 -5.78069816e-10] [ 2.77069254e-42 5.78069816e-10 -5.78069816e-10] [-2.77069254e-42 -5.78069816e-10 5.78069816e-10] [ 5.20586814e-42 5.78069816e-10 5.78069816e-10] [-5.78069816e-10 8.30813417e-29 -5.78069816e-10] [-5.78069816e-10 -8.30813417e-29 5.78069816e-10] [ 5.78069816e-10 8.30813417e-29 -5.78069816e-10] [ 5.78069816e-10 -8.30813417e-29 5.78069816e-10] [-5.78069816e-10 -5.78069816e-10 8.30813417e-29] [ 5.78069816e-10 -5.78069816e-10 8.30813417e-29] [-5.78069816e-10 5.78069816e-10 -8.30813417e-29] [ 5.78069816e-10 5.78069816e-10 -8.30813417e-29] [-5.20586814e-42 -5.78069816e-10 -5.78069816e-10] [ 2.77069254e-42 5.78069816e-10 -5.78069816e-10] [-2.77069254e-42 -5.78069816e-10 5.78069816e-10] [ 5.20586814e-42 5.78069816e-10 5.78069816e-10] [-5.78069816e-10 8.30813417e-29 -5.78069816e-10] [-5.78069816e-10 -8.30813417e-29 5.78069816e-10] [ 5.78069816e-10 8.30813417e-29 -5.78069816e-10] [ 5.78069816e-10 -8.30813417e-29 5.78069816e-10] [-5.78069816e-10 -5.78069816e-10 8.30813417e-29] [ 5.78069816e-10 -5.78069816e-10 8.30813417e-29] [-5.78069816e-10 5.78069816e-10 -8.30813417e-29] [ 5.78069816e-10 5.78069816e-10 -8.30813417e-29]] stress = [ 5.32756535e-11 5.32756535e-11 5.32756535e-11 1.12604405e-28 -5.09631184e-34 6.65512388e-53] energy per atom = -4.839457407479945 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0