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 11:17:50 -553.399588 1.558719 BFGS: 1 11:17:50 -554.890439 1.087227 BFGS: 2 11:17:50 -556.835873 1.050104 BFGS: 3 11:17:50 -557.126489 1.039313 BFGS: 4 11:17:50 -557.426125 1.012744 BFGS: 5 11:17:51 -557.659262 0.983158 BFGS: 6 11:17:51 -557.813593 0.956218 BFGS: 7 11:17:53 -557.918424 0.932502 BFGS: 8 11:17:54 -558.010297 0.910615 BFGS: 9 11:17:55 -558.103570 0.889519 BFGS: 10 11:17:55 -558.200896 0.868768 BFGS: 11 11:17:55 -558.302007 0.848189 BFGS: 12 11:17:56 -558.406127 0.827708 BFGS: 13 11:17:57 -558.512474 0.807297 BFGS: 14 11:17:58 -558.620355 0.786943 BFGS: 15 11:17:58 -558.729162 0.766647 BFGS: 16 11:17:59 -558.838357 0.746413 BFGS: 17 11:17:59 -558.947467 0.726247 BFGS: 18 11:17:59 -559.056068 0.706155 BFGS: 19 11:18:00 -559.163789 0.686145 BFGS: 20 11:18:00 -559.270300 0.666226 BFGS: 21 11:18:00 -559.375315 0.646403 BFGS: 22 11:18:00 -559.478584 0.626683 BFGS: 23 11:18:00 -559.579890 0.607072 BFGS: 24 11:18:00 -559.679051 0.587576 BFGS: 25 11:18:01 -559.775910 0.568198 BFGS: 26 11:18:01 -559.870335 0.548942 BFGS: 27 11:18:01 -559.962216 0.529812 BFGS: 28 11:18:01 -560.051461 0.510810 BFGS: 29 11:18:02 -560.137995 0.491939 BFGS: 30 11:18:02 -560.221755 0.473198 BFGS: 31 11:18:02 -560.302694 0.454595 BFGS: 32 11:18:03 -560.380770 0.436132 BFGS: 33 11:18:03 -560.455954 0.417807 BFGS: 34 11:18:03 -560.528222 0.399611 BFGS: 35 11:18:04 -560.597556 0.381551 BFGS: 36 11:18:04 -560.663944 0.363627 BFGS: 37 11:18:04 -560.727377 0.345840 BFGS: 38 11:18:05 -560.787849 0.328177 BFGS: 39 11:18:05 -560.845356 0.310625 BFGS: 40 11:18:05 -560.899896 0.293183 BFGS: 41 11:18:06 -560.951467 0.275855 BFGS: 42 11:18:06 -561.000069 0.258649 BFGS: 43 11:18:06 -561.045704 0.241557 BFGS: 44 11:18:07 -561.088375 0.224582 BFGS: 45 11:18:07 -561.128085 0.207723 BFGS: 46 11:18:08 -561.164838 0.190981 BFGS: 47 11:18:08 -561.198639 0.174357 BFGS: 48 11:18:08 -561.229494 0.157851 BFGS: 49 11:18:08 -561.257409 0.141463 BFGS: 50 11:18:09 -561.282389 0.125193 BFGS: 51 11:18:09 -561.304439 0.109044 BFGS: 52 11:18:09 -561.323565 0.093014 BFGS: 53 11:18:10 -561.339772 0.077105 BFGS: 54 11:18:10 -561.353062 0.061318 BFGS: 55 11:18:11 -561.363439 0.045655 BFGS: 56 11:18:11 -561.370900 0.030118 BFGS: 57 11:18:12 -561.375440 0.014713 BFGS: 58 11:18:12 -561.377037 0.003619 BFGS: 59 11:18:13 -561.377044 0.002836 BFGS: 60 11:18:13 -561.377054 0.001320 BFGS: 61 11:18:14 -561.377058 0.000405 BFGS: 62 11:18:15 -561.377059 0.000131 BFGS: 63 11:18:15 -561.377059 0.000035 BFGS: 64 11:18:15 -561.377059 0.000011 BFGS: 65 11:18:16 -561.377059 0.000004 BFGS: 66 11:18:16 -561.377059 0.000001 BFGS: 67 11:18:16 -561.377059 0.000000 BFGS: 68 11:18:16 -561.377059 0.000000 BFGS: 69 11:18:16 -561.377059 0.000000 BFGS: 70 11:18:17 -561.377059 0.000000 BFGS: 71 11:18:17 -561.377059 0.000000 BFGS: 72 11:18:17 -561.377059 0.000000 BFGS: 73 11:18:17 -561.377059 0.000000 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 11:19:07 -547.106746 1.486978 BFGS: 1 11:19:07 -547.317212 1.484290 BFGS: 2 11:19:08 -547.702887 1.475351 BFGS: 3 11:19:09 -547.994442 1.464572 BFGS: 4 11:19:09 -548.226919 1.452831 BFGS: 5 11:19:10 -548.424060 1.440643 BFGS: 6 11:19:10 -548.601172 1.428311 BFGS: 7 11:19:10 -548.767631 1.415998 BFGS: 8 11:19:11 -548.928955 1.403783 BFGS: 9 11:19:12 -549.088266 1.391610 BFGS: 10 11:19:12 -549.247317 1.379476 BFGS: 11 11:19:13 -549.407089 1.367408 BFGS: 12 11:19:13 -549.568102 1.355417 BFGS: 13 11:19:14 -549.730603 1.343506 BFGS: 14 11:19:14 -549.894678 1.331675 BFGS: 15 11:19:15 -550.060322 1.319920 BFGS: 16 11:19:15 -550.227472 1.308236 BFGS: 17 11:19:16 -550.396038 1.296618 BFGS: 18 11:19:16 -550.565912 1.285060 BFGS: 19 11:19:17 -550.736975 1.273557 BFGS: 20 11:19:17 -550.909109 1.262102 BFGS: 21 11:19:18 -551.082191 1.250690 BFGS: 22 11:19:18 -551.256101 1.239317 BFGS: 23 11:19:19 -551.430720 1.227976 BFGS: 24 11:19:20 -551.605931 1.216663 BFGS: 25 11:19:20 -551.781619 1.205373 BFGS: 26 11:19:21 -551.957672 1.194101 BFGS: 27 11:19:21 -552.133980 1.182843 BFGS: 28 11:19:22 -552.310435 1.171594 BFGS: 29 11:19:22 -552.486930 1.160350 BFGS: 30 11:19:23 -552.663363 1.149106 BFGS: 31 11:19:23 -552.839631 1.137860 BFGS: 32 11:19:24 -553.015637 1.126606 BFGS: 33 11:19:25 -553.191282 1.115340 BFGS: 34 11:19:25 -553.366473 1.104060 BFGS: 35 11:19:26 -553.541118 1.092761 BFGS: 36 11:19:26 -553.715127 1.081440 BFGS: 37 11:19:27 -553.888415 1.070094 BFGS: 38 11:19:27 -554.060896 1.058719 BFGS: 39 11:19:28 -554.232489 1.047313 BFGS: 40 11:19:28 -554.403116 1.035872 BFGS: 41 11:19:29 -554.572702 1.024393 BFGS: 42 11:19:29 -554.741172 1.012874 BFGS: 43 11:19:30 -554.908458 1.001312 BFGS: 44 11:19:30 -555.074492 0.989704 BFGS: 45 11:19:31 -555.239210 0.978049 BFGS: 46 11:19:31 -555.402548 0.966344 BFGS: 47 11:19:32 -555.564449 0.954586 BFGS: 48 11:19:32 -555.724856 0.942775 BFGS: 49 11:19:33 -555.883715 0.930907 BFGS: 50 11:19:34 -556.040973 0.918982 BFGS: 51 11:19:34 -556.196583 0.906996 BFGS: 52 11:19:34 -556.350496 0.894950 BFGS: 53 11:19:35 -556.502668 0.882841 BFGS: 54 11:19:35 -556.653057 0.870668 BFGS: 55 11:19:35 -556.801621 0.858429 BFGS: 56 11:19:36 -556.948322 0.846124 BFGS: 57 11:19:36 -557.093123 0.833750 BFGS: 58 11:19:37 -557.235988 0.821308 BFGS: 59 11:19:37 -557.376882 0.808795 BFGS: 60 11:19:38 -557.515775 0.796211 BFGS: 61 11:19:38 -557.652635 0.783556 BFGS: 62 11:19:39 -557.787431 0.770827 BFGS: 63 11:19:39 -557.920136 0.758024 BFGS: 64 11:19:40 -558.050723 0.745149 BFGS: 65 11:19:40 -558.179166 0.732194 BFGS: 66 11:19:40 -558.305435 0.719153 BFGS: 67 11:19:41 -558.429499 0.706025 BFGS: 68 11:19:41 -558.551329 0.692809 BFGS: 69 11:19:42 -558.670895 0.679501 BFGS: 70 11:19:43 -558.788169 0.666102 BFGS: 71 11:19:43 -558.903122 0.652612 BFGS: 72 11:19:44 -559.015730 0.639029 BFGS: 73 11:19:44 -559.125967 0.625352 BFGS: 74 11:19:45 -559.233809 0.611582 BFGS: 75 11:19:45 -559.339234 0.597718 BFGS: 76 11:19:46 -559.442219 0.583759 BFGS: 77 11:19:47 -559.542743 0.569704 BFGS: 78 11:19:48 -559.640784 0.555554 BFGS: 79 11:19:49 -559.736324 0.541307 BFGS: 80 11:19:49 -559.829342 0.526964 BFGS: 81 11:19:50 -559.919819 0.512523 BFGS: 82 11:19:51 -560.007738 0.497985 BFGS: 83 11:19:52 -560.093081 0.483350 BFGS: 84 11:19:52 -560.175829 0.468616 BFGS: 85 11:19:53 -560.255967 0.453784 BFGS: 86 11:19:54 -560.333477 0.438854 BFGS: 87 11:19:54 -560.408344 0.423824 BFGS: 88 11:19:54 -560.480550 0.408696 BFGS: 89 11:19:55 -560.550081 0.393468 BFGS: 90 11:19:55 -560.616921 0.378140 BFGS: 91 11:19:55 -560.681055 0.362713 BFGS: 92 11:19:56 -560.742468 0.347186 BFGS: 93 11:19:57 -560.801145 0.331558 BFGS: 94 11:19:57 -560.857070 0.315830 BFGS: 95 11:19:58 -560.910231 0.300002 BFGS: 96 11:19:59 -560.960612 0.284073 BFGS: 97 11:19:59 -561.008199 0.268042 BFGS: 98 11:20:00 -561.052977 0.251912 BFGS: 99 11:20:00 -561.094935 0.235681 BFGS: 100 11:20:01 -561.134055 0.219337 BFGS: 101 11:20:02 -561.170321 0.202880 BFGS: 102 11:20:02 -561.203715 0.186309 BFGS: 103 11:20:03 -561.234221 0.169621 BFGS: 104 11:20:03 -561.261820 0.152814 BFGS: 105 11:20:04 -561.286495 0.135890 BFGS: 106 11:20:05 -561.308231 0.118846 BFGS: 107 11:20:05 -561.327011 0.101684 BFGS: 108 11:20:06 -561.342821 0.084402 BFGS: 109 11:20:06 -561.355645 0.066999 BFGS: 110 11:20:07 -561.365471 0.049475 BFGS: 111 11:20:07 -561.372289 0.031829 BFGS: 112 11:20:08 -561.376090 0.014060 BFGS: 113 11:20:09 -561.376969 0.005553 BFGS: 114 11:20:09 -561.376983 0.005137 BFGS: 115 11:20:10 -561.377056 0.001429 BFGS: 116 11:20:10 -561.377057 0.001208 BFGS: 117 11:20:11 -561.377059 0.000522 BFGS: 118 11:20:12 -561.377059 0.000461 BFGS: 119 11:20:12 -561.377059 0.000037 BFGS: 120 11:20:13 -561.377059 0.000007 BFGS: 121 11:20:13 -561.377059 0.000000 BFGS: 122 11:20:14 -561.377059 0.000000 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