element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 18:06:53 -533.024411 1.978108 BFGS: 1 18:06:54 -536.855719 1.840539 BFGS: 2 18:06:55 -538.873178 1.765155 BFGS: 3 18:06:56 -540.538041 1.712351 BFGS: 4 18:06:57 -542.162851 1.664499 BFGS: 5 18:06:58 -543.754205 1.619173 BFGS: 6 18:06:59 -545.291993 1.576379 BFGS: 7 18:07:01 -546.751950 1.536502 BFGS: 8 18:07:03 -548.115931 1.499660 BFGS: 9 18:07:04 -549.379009 1.465438 BFGS: 10 18:07:05 -550.550925 1.432903 BFGS: 11 18:07:06 -551.649303 1.400924 BFGS: 12 18:07:08 -552.686095 1.368676 BFGS: 13 18:07:09 -553.654500 1.336086 BFGS: 14 18:07:10 -554.525192 1.303929 BFGS: 15 18:07:11 -555.257919 1.273465 BFGS: 16 18:07:12 -555.825327 1.245752 BFGS: 17 18:07:13 -556.230423 1.221120 BFGS: 18 18:07:15 -556.503854 1.199185 BFGS: 19 18:07:16 -556.688796 1.179197 BFGS: 20 18:07:17 -556.825830 1.160399 BFGS: 21 18:07:18 -556.943359 1.142241 BFGS: 22 18:07:19 -557.056236 1.124411 BFGS: 23 18:07:20 -557.170483 1.106760 BFGS: 24 18:07:21 -557.287998 1.089218 BFGS: 25 18:07:22 -557.409071 1.071753 BFGS: 26 18:07:24 -557.533421 1.054350 BFGS: 27 18:07:24 -557.660604 1.036999 BFGS: 28 18:07:26 -557.790146 1.019697 BFGS: 29 18:07:27 -557.921596 1.002443 BFGS: 30 18:07:28 -558.054536 0.985236 BFGS: 31 18:07:30 -558.188585 0.968077 BFGS: 32 18:07:31 -558.323389 0.950967 BFGS: 33 18:07:32 -558.458625 0.933907 BFGS: 34 18:07:33 -558.593994 0.916898 BFGS: 35 18:07:34 -558.729219 0.899943 BFGS: 36 18:07:35 -558.864047 0.883043 BFGS: 37 18:07:36 -558.998243 0.866199 BFGS: 38 18:07:37 -559.131591 0.849413 BFGS: 39 18:07:38 -559.263895 0.832686 BFGS: 40 18:07:40 -559.394975 0.816019 BFGS: 41 18:07:41 -559.524669 0.799414 BFGS: 42 18:07:42 -559.652831 0.782873 BFGS: 43 18:07:44 -559.779327 0.766395 BFGS: 44 18:07:45 -559.904039 0.749981 BFGS: 45 18:07:46 -560.026864 0.733633 BFGS: 46 18:07:47 -560.147706 0.717351 BFGS: 47 18:07:48 -560.266483 0.701136 BFGS: 48 18:07:49 -560.383123 0.684987 BFGS: 49 18:07:51 -560.497561 0.668906 BFGS: 50 18:07:51 -560.609743 0.652893 BFGS: 51 18:07:53 -560.719619 0.636948 BFGS: 52 18:07:54 -560.827148 0.621071 BFGS: 53 18:07:56 -560.932293 0.605263 BFGS: 54 18:07:57 -561.035025 0.589523 BFGS: 55 18:07:58 -561.135318 0.573852 BFGS: 56 18:07:59 -561.233149 0.558250 BFGS: 57 18:08:01 -561.328500 0.542716 BFGS: 58 18:08:02 -561.421357 0.527251 BFGS: 59 18:08:03 -561.511707 0.511855 BFGS: 60 18:08:04 -561.599542 0.496527 BFGS: 61 18:08:05 -561.684853 0.481268 BFGS: 62 18:08:07 -561.767637 0.466078 BFGS: 63 18:08:09 -561.847889 0.450956 BFGS: 64 18:08:10 -561.925608 0.435902 BFGS: 65 18:08:11 -562.000793 0.420917 BFGS: 66 18:08:13 -562.073445 0.406000 BFGS: 67 18:08:14 -562.143566 0.391151 BFGS: 68 18:08:16 -562.211158 0.376369 BFGS: 69 18:08:18 -562.276225 0.361656 BFGS: 70 18:08:19 -562.338771 0.347010 BFGS: 71 18:08:21 -562.398800 0.332431 BFGS: 72 18:08:23 -562.456319 0.317920 BFGS: 73 18:08:24 -562.511333 0.303476 BFGS: 74 18:08:26 -562.563849 0.289100 BFGS: 75 18:08:27 -562.613872 0.274790 BFGS: 76 18:08:30 -562.661409 0.260547 BFGS: 77 18:08:30 -562.706469 0.246371 BFGS: 78 18:08:33 -562.749058 0.232261 BFGS: 79 18:08:35 -562.789183 0.218218 BFGS: 80 18:08:36 -562.826852 0.204242 BFGS: 81 18:08:38 -562.862074 0.190331 BFGS: 82 18:08:39 -562.894856 0.176487 BFGS: 83 18:08:41 -562.925205 0.162708 BFGS: 84 18:08:42 -562.953131 0.148996 BFGS: 85 18:08:43 -562.978640 0.135349 BFGS: 86 18:08:44 -563.001741 0.121768 BFGS: 87 18:08:45 -563.022441 0.108253 BFGS: 88 18:08:46 -563.040749 0.094804 BFGS: 89 18:08:47 -563.056672 0.081421 BFGS: 90 18:08:48 -563.070217 0.068104 BFGS: 91 18:08:50 -563.081392 0.054853 BFGS: 92 18:08:51 -563.090202 0.041668 BFGS: 93 18:08:52 -563.096653 0.028551 BFGS: 94 18:08:54 -563.100750 0.015503 BFGS: 95 18:08:55 -563.102492 0.003428 BFGS: 96 18:08:56 -563.102560 0.001402 BFGS: 97 18:08:57 -563.102562 0.001221 BFGS: 98 18:08:58 -563.102567 0.000134 BFGS: 99 18:08:59 -563.102567 0.000119 BFGS: 100 18:09:00 -563.102567 0.000076 BFGS: 101 18:09:01 -563.102567 0.000029 BFGS: 102 18:09:02 -563.102567 0.000006 BFGS: 103 18:09:04 -563.102567 0.000003 BFGS: 104 18:09:05 -563.102567 0.000001 BFGS: 105 18:09:06 -563.102567 0.000000 BFGS: 106 18:09:07 -563.102567 0.000000 BFGS: 107 18:09:08 -563.102567 0.000000 Minimization converged after 107 steps. Maximum force component: 1.315939170132286e-09 eV/Angstrom Maximum stress component: 2.6426122713250994e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.79713147e-33 1.11920383e-32] [4.31203543e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.17354043e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.06275395e-01 9.06275395e-01 9.06275395e-01] [9.37246053e-02 5.93724605e-01 4.06275395e-01] [5.93724605e-01 4.06275395e-01 9.37246053e-02] [4.06275395e-01 9.37246053e-02 5.93724605e-01] [6.56275395e-01 1.56275395e-01 8.43724605e-01] [3.43724605e-01 3.43724605e-01 3.43724605e-01] [1.56275395e-01 8.43724605e-01 6.56275395e-01] [8.43724605e-01 6.56275395e-01 1.56275395e-01] [1.56275395e-01 6.56275395e-01 8.43724605e-01] [6.56275395e-01 8.43724605e-01 1.56275395e-01] [8.43724605e-01 1.56275395e-01 6.56275395e-01] [5.93724605e-01 9.37246053e-02 4.06275395e-01] [9.37246053e-02 4.06275395e-01 5.93724605e-01] [4.06275395e-01 5.93724605e-01 9.37246053e-02] [9.06275395e-01 4.06275395e-01 4.06275395e-01] [9.37246053e-02 9.37246053e-02 9.06275395e-01] [5.93724605e-01 9.06275395e-01 5.93724605e-01] [6.56275395e-01 6.56275395e-01 3.43724605e-01] [3.43724605e-01 8.43724605e-01 8.43724605e-01] [1.56275395e-01 3.43724605e-01 1.56275395e-01] [1.56275395e-01 1.56275395e-01 3.43724605e-01] [6.56275395e-01 3.43724605e-01 6.56275395e-01] [5.93724605e-01 5.93724605e-01 9.06275395e-01] [9.37246053e-02 9.06275395e-01 9.37246053e-02] [4.06275395e-01 9.06275395e-01 4.06275395e-01] [9.06275395e-01 9.37246053e-02 9.37246053e-02] [8.43724605e-01 3.43724605e-01 8.43724605e-01] [3.43724605e-01 6.56275395e-01 6.56275395e-01] [3.43724605e-01 1.56275395e-01 1.56275395e-01] [9.06275395e-01 5.93724605e-01 5.93724605e-01] [4.06275395e-01 4.06275395e-01 9.06275395e-01] [8.43724605e-01 8.43724605e-01 3.43724605e-01] [4.39785905e-01 4.39785905e-01 2.57318744e-01] [5.60214095e-01 6.02140954e-02 7.57318744e-01] [6.02140954e-02 9.39785905e-01 7.42681256e-01] [9.39785905e-01 5.60214095e-01 2.42681256e-01] [2.57318744e-01 4.39785905e-01 4.39785905e-01] [7.57318744e-01 5.60214095e-01 6.02140954e-02] [7.42681256e-01 6.02140954e-02 9.39785905e-01] [2.42681256e-01 9.39785905e-01 5.60214095e-01] [4.39785905e-01 2.57318744e-01 4.39785905e-01] [6.02140954e-02 7.57318744e-01 5.60214095e-01] [9.39785905e-01 7.42681256e-01 6.02140954e-02] [5.60214095e-01 2.42681256e-01 9.39785905e-01] [1.89785905e-01 6.89785905e-01 4.92681256e-01] [8.10214095e-01 8.10214095e-01 9.92681256e-01] [6.89785905e-01 3.10214095e-01 7.31874408e-03] [3.10214095e-01 1.89785905e-01 5.07318744e-01] [1.89785905e-01 5.07318744e-01 3.10214095e-01] [3.10214095e-01 7.31874408e-03 6.89785905e-01] [8.10214095e-01 9.92681256e-01 8.10214095e-01] [6.89785905e-01 4.92681256e-01 1.89785905e-01] [7.31874408e-03 6.89785905e-01 3.10214095e-01] [5.07318744e-01 3.10214095e-01 1.89785905e-01] [4.92681256e-01 1.89785905e-01 6.89785905e-01] [9.92681256e-01 8.10214095e-01 8.10214095e-01] [6.89785905e-01 1.89785905e-01 4.92681256e-01] [1.89785905e-01 3.10214095e-01 5.07318744e-01] [3.10214095e-01 6.89785905e-01 7.31874408e-03] [4.92681256e-01 6.89785905e-01 1.89785905e-01] [5.07318744e-01 1.89785905e-01 3.10214095e-01] [7.31874408e-03 3.10214095e-01 6.89785905e-01] [1.89785905e-01 4.92681256e-01 6.89785905e-01] [3.10214095e-01 5.07318744e-01 1.89785905e-01] [6.89785905e-01 7.31874408e-03 3.10214095e-01] [6.02140954e-02 5.60214095e-01 7.57318744e-01] [5.60214095e-01 9.39785905e-01 2.42681256e-01] [9.39785905e-01 6.02140954e-02 7.42681256e-01] [6.02140954e-02 7.42681256e-01 9.39785905e-01] [9.39785905e-01 2.42681256e-01 5.60214095e-01] [5.60214095e-01 7.57318744e-01 6.02140954e-02] [2.42681256e-01 5.60214095e-01 9.39785905e-01] [7.42681256e-01 9.39785905e-01 6.02140954e-02] [7.57318744e-01 6.02140954e-02 5.60214095e-01] [4.39785905e-01 9.39785905e-01 7.57318744e-01] [5.60214095e-01 5.60214095e-01 2.57318744e-01] [6.02140954e-02 4.39785905e-01 2.42681256e-01] [2.57318744e-01 9.39785905e-01 9.39785905e-01] [7.42681256e-01 5.60214095e-01 4.39785905e-01] [2.42681256e-01 4.39785905e-01 6.02140954e-02] [4.39785905e-01 7.57318744e-01 9.39785905e-01] [6.02140954e-02 2.57318744e-01 6.02140954e-02] [5.60214095e-01 7.42681256e-01 4.39785905e-01] [1.89785905e-01 1.89785905e-01 9.92681256e-01] [8.10214095e-01 3.10214095e-01 4.92681256e-01] [6.89785905e-01 8.10214095e-01 5.07318744e-01] [1.89785905e-01 7.31874408e-03 8.10214095e-01] [8.10214095e-01 4.92681256e-01 3.10214095e-01] [6.89785905e-01 9.92681256e-01 6.89785905e-01] [7.31874408e-03 1.89785905e-01 8.10214095e-01] [5.07318744e-01 8.10214095e-01 6.89785905e-01] [9.92681256e-01 3.10214095e-01 3.10214095e-01] [6.89785905e-01 6.89785905e-01 9.92681256e-01] [1.89785905e-01 8.10214095e-01 7.31874408e-03] [5.07318744e-01 6.89785905e-01 8.10214095e-01] [7.31874408e-03 8.10214095e-01 1.89785905e-01] [1.89785905e-01 9.92681256e-01 1.89785905e-01] [6.89785905e-01 5.07318744e-01 8.10214095e-01] [6.02140954e-02 6.02140954e-02 2.57318744e-01] [5.60214095e-01 4.39785905e-01 7.42681256e-01] [6.02140954e-02 2.42681256e-01 4.39785905e-01] [5.60214095e-01 2.57318744e-01 5.60214095e-01] [2.42681256e-01 6.02140954e-02 4.39785905e-01] [7.42681256e-01 4.39785905e-01 5.60214095e-01] [9.39785905e-01 4.39785905e-01 7.57318744e-01] [4.39785905e-01 5.60214095e-01 7.42681256e-01] [7.57318744e-01 4.39785905e-01 9.39785905e-01] [2.57318744e-01 5.60214095e-01 5.60214095e-01] [9.39785905e-01 2.57318744e-01 9.39785905e-01] [4.39785905e-01 7.42681256e-01 5.60214095e-01] [3.10214095e-01 8.10214095e-01 4.92681256e-01] [8.10214095e-01 1.89785905e-01 7.31874408e-03] [8.10214095e-01 7.31874408e-03 1.89785905e-01] [3.10214095e-01 9.92681256e-01 3.10214095e-01] [9.92681256e-01 1.89785905e-01 1.89785905e-01] [4.92681256e-01 8.10214095e-01 3.10214095e-01] [8.10214095e-01 6.89785905e-01 5.07318744e-01] [9.92681256e-01 6.89785905e-01 6.89785905e-01] [8.10214095e-01 5.07318744e-01 6.89785905e-01] [4.39785905e-01 6.02140954e-02 2.42681256e-01] [4.39785905e-01 2.42681256e-01 6.02140954e-02] [2.57318744e-01 6.02140954e-02 6.02140954e-02] [9.39785905e-01 9.39785905e-01 2.57318744e-01] [7.57318744e-01 9.39785905e-01 4.39785905e-01] [9.39785905e-01 7.57318744e-01 4.39785905e-01] [3.10214095e-01 3.10214095e-01 9.92681256e-01] [3.10214095e-01 4.92681256e-01 8.10214095e-01] [4.92681256e-01 3.10214095e-01 8.10214095e-01]] cellpar = Cell([[15.24948828772287, -9.362804246304427e-32, -3.06692982074435e-32], [-1.3275341588617912e-32, 15.24948828772287, -1.2831097558156117e-17], [4.78314166999878e-32, -1.2831097558156142e-17, 15.24948828772287]]) forces = [[ 6.26548184e-31 -5.01238547e-31 3.13274092e-31] [-2.50619274e-31 -3.13274092e-31 -1.25309637e-31] [-6.26548184e-31 5.01238547e-31 -3.13274092e-31] [ 7.51857821e-31 7.51857821e-31 -3.75928910e-31] [-5.01238547e-31 2.50619274e-31 4.38583729e-31] [ 1.22176896e-30 5.01238547e-31 6.26548184e-31] [-4.07256320e-31 -5.32565956e-31 -6.26548184e-31] [-2.50619274e-31 -6.26548184e-32 1.25309637e-31] [-1.31593917e-09 -1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 -1.31593917e-09 1.31593917e-09] [-1.31593917e-09 1.31593917e-09 1.31593917e-09] [-1.31593917e-09 -1.31593917e-09 1.31593917e-09] [ 1.31593917e-09 1.31593917e-09 1.31593917e-09] [-1.31593917e-09 1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 -1.31593917e-09 -1.31593917e-09] [-1.31593917e-09 -1.31593917e-09 1.31593917e-09] [-1.31593917e-09 1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 -1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 -1.31593917e-09 1.31593917e-09] [-1.31593917e-09 1.31593917e-09 1.31593917e-09] [-1.31593917e-09 -1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 -1.31593917e-09 1.31593917e-09] [-1.31593917e-09 -1.31593917e-09 1.31593917e-09] [ 1.31593917e-09 1.31593917e-09 1.31593917e-09] [-1.31593917e-09 1.31593917e-09 -1.31593917e-09] [-1.31593917e-09 -1.31593917e-09 1.31593917e-09] [-1.31593917e-09 1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 -1.31593917e-09 1.31593917e-09] [-1.31593917e-09 -1.31593917e-09 -1.31593917e-09] [-1.31593917e-09 1.31593917e-09 1.31593917e-09] [ 1.31593917e-09 1.31593917e-09 1.31593917e-09] [ 1.31593917e-09 -1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 -1.31593917e-09 -1.31593917e-09] [-1.31593917e-09 1.31593917e-09 1.31593917e-09] [-1.31593917e-09 -1.31593917e-09 -1.31593917e-09] [ 1.31593917e-09 1.31593917e-09 1.31593917e-09] [ 5.73907366e-10 5.73907366e-10 6.94343126e-11] [-5.73907366e-10 -5.73907366e-10 6.94343126e-11] [-5.73907366e-10 5.73907366e-10 -6.94343126e-11] [ 5.73907366e-10 -5.73907366e-10 -6.94343126e-11] [ 6.94343126e-11 5.73907366e-10 5.73907366e-10] [ 6.94343126e-11 -5.73907366e-10 -5.73907366e-10] [-6.94343126e-11 -5.73907366e-10 5.73907366e-10] [-6.94343126e-11 5.73907366e-10 -5.73907366e-10] [ 5.73907366e-10 6.94343126e-11 5.73907366e-10] [-5.73907366e-10 6.94343126e-11 -5.73907366e-10] [ 5.73907366e-10 -6.94343126e-11 -5.73907366e-10] [-5.73907366e-10 -6.94343126e-11 5.73907366e-10] [ 5.73907366e-10 5.73907366e-10 -6.94343126e-11] [-5.73907366e-10 -5.73907366e-10 -6.94343126e-11] [ 5.73907366e-10 -5.73907366e-10 6.94343126e-11] [-5.73907366e-10 5.73907366e-10 6.94343126e-11] [ 5.73907366e-10 6.94343126e-11 -5.73907366e-10] [-5.73907366e-10 6.94343126e-11 5.73907366e-10] [-5.73907366e-10 -6.94343126e-11 -5.73907366e-10] [ 5.73907366e-10 -6.94343126e-11 5.73907366e-10] [ 6.94343126e-11 5.73907366e-10 -5.73907366e-10] [ 6.94343126e-11 -5.73907366e-10 5.73907366e-10] [-6.94343126e-11 5.73907366e-10 5.73907366e-10] [-6.94343126e-11 -5.73907366e-10 -5.73907366e-10] [ 5.73907366e-10 5.73907366e-10 -6.94343126e-11] [ 5.73907366e-10 -5.73907366e-10 6.94343126e-11] [-5.73907366e-10 5.73907366e-10 6.94343126e-11] [-6.94343126e-11 5.73907366e-10 5.73907366e-10] [ 6.94343126e-11 5.73907366e-10 -5.73907366e-10] [ 6.94343126e-11 -5.73907366e-10 5.73907366e-10] [ 5.73907366e-10 -6.94343126e-11 5.73907366e-10] [-5.73907366e-10 6.94343126e-11 5.73907366e-10] [ 5.73907366e-10 6.94343126e-11 -5.73907366e-10] [-5.73907366e-10 -5.73907366e-10 6.94343126e-11] [-5.73907366e-10 5.73907366e-10 -6.94343126e-11] [ 5.73907366e-10 -5.73907366e-10 -6.94343126e-11] [-5.73907366e-10 -6.94343126e-11 5.73907366e-10] [ 5.73907366e-10 -6.94343126e-11 -5.73907366e-10] [-5.73907366e-10 6.94343126e-11 -5.73907366e-10] [-6.94343126e-11 -5.73907366e-10 5.73907366e-10] [-6.94343126e-11 5.73907366e-10 -5.73907366e-10] [ 6.94343126e-11 -5.73907366e-10 -5.73907366e-10] [ 5.73907366e-10 5.73907366e-10 6.94343126e-11] [-5.73907366e-10 -5.73907366e-10 6.94343126e-11] [-5.73907366e-10 5.73907366e-10 -6.94343126e-11] [ 6.94343126e-11 5.73907366e-10 5.73907366e-10] [-6.94343126e-11 -5.73907366e-10 5.73907366e-10] [-6.94343126e-11 5.73907366e-10 -5.73907366e-10] [ 5.73907366e-10 6.94343126e-11 5.73907366e-10] [-5.73907366e-10 6.94343126e-11 -5.73907366e-10] [-5.73907366e-10 -6.94343126e-11 5.73907366e-10] [ 5.73907366e-10 5.73907366e-10 -6.94343126e-11] [-5.73907366e-10 -5.73907366e-10 -6.94343126e-11] [ 5.73907366e-10 -5.73907366e-10 6.94343126e-11] [ 5.73907366e-10 6.94343126e-11 -5.73907366e-10] [-5.73907366e-10 -6.94343126e-11 -5.73907366e-10] [ 5.73907366e-10 -6.94343126e-11 5.73907366e-10] [ 6.94343126e-11 5.73907366e-10 -5.73907366e-10] [ 6.94343126e-11 -5.73907366e-10 5.73907366e-10] [-6.94343126e-11 -5.73907366e-10 -5.73907366e-10] [ 5.73907366e-10 5.73907366e-10 -6.94343126e-11] [ 5.73907366e-10 -5.73907366e-10 6.94343126e-11] [ 6.94343126e-11 5.73907366e-10 -5.73907366e-10] [ 6.94343126e-11 -5.73907366e-10 5.73907366e-10] [ 5.73907366e-10 -6.94343126e-11 5.73907366e-10] [ 5.73907366e-10 6.94343126e-11 -5.73907366e-10] [-5.73907366e-10 -5.73907366e-10 6.94343126e-11] [-5.73907366e-10 5.73907366e-10 -6.94343126e-11] [-5.73907366e-10 -6.94343126e-11 5.73907366e-10] [-5.73907366e-10 6.94343126e-11 -5.73907366e-10] [-6.94343126e-11 -5.73907366e-10 5.73907366e-10] [-6.94343126e-11 5.73907366e-10 -5.73907366e-10] [ 5.73907366e-10 5.73907366e-10 6.94343126e-11] [ 5.73907366e-10 -5.73907366e-10 -6.94343126e-11] [ 6.94343126e-11 5.73907366e-10 5.73907366e-10] [ 6.94343126e-11 -5.73907366e-10 -5.73907366e-10] [ 5.73907366e-10 6.94343126e-11 5.73907366e-10] [ 5.73907366e-10 -6.94343126e-11 -5.73907366e-10] [-5.73907366e-10 -5.73907366e-10 -6.94343126e-11] [-5.73907366e-10 5.73907366e-10 6.94343126e-11] [-5.73907366e-10 6.94343126e-11 5.73907366e-10] [-5.73907366e-10 -6.94343126e-11 -5.73907366e-10] [-6.94343126e-11 5.73907366e-10 5.73907366e-10] [-6.94343126e-11 -5.73907366e-10 -5.73907366e-10] [-5.73907366e-10 5.73907366e-10 6.94343126e-11] [-6.94343126e-11 5.73907366e-10 5.73907366e-10] [-5.73907366e-10 6.94343126e-11 5.73907366e-10] [ 5.73907366e-10 -5.73907366e-10 -6.94343126e-11] [ 5.73907366e-10 -6.94343126e-11 -5.73907366e-10] [ 6.94343126e-11 -5.73907366e-10 -5.73907366e-10] [ 5.73907366e-10 5.73907366e-10 6.94343126e-11] [ 6.94343126e-11 5.73907366e-10 5.73907366e-10] [ 5.73907366e-10 6.94343126e-11 5.73907366e-10] [-5.73907366e-10 -5.73907366e-10 -6.94343126e-11] [-5.73907366e-10 -6.94343126e-11 -5.73907366e-10] [-6.94343126e-11 -5.73907366e-10 -5.73907366e-10]] stress = [ 2.64261227e-11 2.64261227e-11 2.64261227e-11 -2.54418843e-28 -6.00500596e-59 3.39492637e-60] energy per atom = -4.140460052437426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0