element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 15:40:37 -111.816934 4.178173 BFGS: 1 15:40:37 -112.799736 2.312302 BFGS: 2 15:40:37 -112.942368 2.390355 BFGS: 3 15:40:37 -113.085377 2.278564 BFGS: 4 15:40:37 -113.210765 2.151869 BFGS: 5 15:40:38 -113.321346 2.028563 BFGS: 6 15:40:38 -113.424853 1.906122 BFGS: 7 15:40:38 -113.522698 1.784169 BFGS: 8 15:40:38 -113.615071 1.662615 BFGS: 9 15:40:38 -113.701897 1.541446 BFGS: 10 15:40:38 -113.783089 1.420672 BFGS: 11 15:40:38 -113.858604 1.300305 BFGS: 12 15:40:38 -113.928449 1.180364 BFGS: 13 15:40:38 -113.992670 1.060865 BFGS: 14 15:40:38 -114.051344 0.941831 BFGS: 15 15:40:38 -114.104569 0.823287 BFGS: 16 15:40:38 -114.152467 0.705265 BFGS: 17 15:40:38 -114.195178 0.624813 BFGS: 18 15:40:38 -114.232866 0.628093 BFGS: 19 15:40:38 -114.265726 0.629315 BFGS: 20 15:40:38 -114.293999 0.628250 BFGS: 21 15:40:38 -114.317994 0.624563 BFGS: 22 15:40:38 -114.338130 0.617753 BFGS: 23 15:40:38 -114.355018 0.607024 BFGS: 24 15:40:38 -114.369607 0.591030 BFGS: 25 15:40:38 -114.383461 0.567348 BFGS: 26 15:40:38 -114.397221 0.536988 BFGS: 27 15:40:38 -114.411775 0.502979 BFGS: 28 15:40:38 -114.427921 0.496328 BFGS: 29 15:40:38 -114.445615 0.511554 BFGS: 30 15:40:38 -114.464493 0.510047 BFGS: 31 15:40:38 -114.484038 0.493626 BFGS: 32 15:40:38 -114.503623 0.463619 BFGS: 33 15:40:38 -114.522543 0.421103 BFGS: 34 15:40:38 -114.540055 0.367010 BFGS: 35 15:40:38 -114.555438 0.302146 BFGS: 36 15:40:38 -114.568052 0.283321 BFGS: 37 15:40:38 -114.577452 0.329784 BFGS: 38 15:40:38 -114.583650 0.366546 BFGS: 39 15:40:38 -114.587326 0.372779 BFGS: 40 15:40:38 -114.593338 0.347638 BFGS: 41 15:40:38 -114.603988 0.256104 BFGS: 42 15:40:38 -114.612964 0.162609 BFGS: 43 15:40:38 -114.619931 0.100557 BFGS: 44 15:40:38 -114.621812 0.032661 BFGS: 45 15:40:38 -114.622137 0.013099 BFGS: 46 15:40:38 -114.622223 0.004364 BFGS: 47 15:40:38 -114.622233 0.002913 BFGS: 48 15:40:38 -114.622235 0.001420 BFGS: 49 15:40:38 -114.622235 0.000741 BFGS: 50 15:40:38 -114.622235 0.000242 BFGS: 51 15:40:38 -114.622235 0.000029 BFGS: 52 15:40:38 -114.622235 0.000005 BFGS: 53 15:40:38 -114.622235 0.000001 BFGS: 54 15:40:38 -114.622235 0.000000 BFGS: 55 15:40:38 -114.622235 0.000000 Minimization converged after 55 steps. Maximum force component: 9.019101112326715e-09 eV/Angstrom Maximum stress component: 7.51911315450027e-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'] basis = [[0.25 0.25 0.16334373] [0.75 0.75 0.16334373] [0.75 0.25 0.83665627] [0.25 0.75 0.83665627] [0.75 0.75 0.83665627] [0.25 0.25 0.83665627] [0.25 0.75 0.16334373] [0.75 0.25 0.16334373] [1. 0.84647012 0.67597139] [1. 0.15352988 0.67597139] [1. 0.84647012 0.32402861] [1. 0.15352988 0.32402861] [0.5 0.34647012 0.67597139] [0.5 0.65352988 0.67597139] [0.5 0.34647012 0.32402861] [0.5 0.65352988 0.32402861]] cellpar = Cell([[4.961071847894695, 1.0254373692940991e-36, 0.0], [-2.6174131888790727e-36, 5.1377828798872605, 0.0], [0.0, 0.0, 4.587673911395213]]) forces = [[ 9.78398907e-31 -1.01324901e-30 9.01910111e-09] [ 4.89199454e-31 -5.06624507e-31 9.01910111e-09] [ 9.03339035e-67 -1.77318577e-30 -9.01910111e-09] [ 2.93519672e-30 1.01324901e-30 -9.01910111e-09] [ 1.95679781e-30 3.54637155e-30 -9.01910111e-09] [ 9.78398907e-31 1.01324901e-30 -9.01910111e-09] [-9.78398907e-31 -2.02649803e-30 9.01910111e-09] [ 1.22299863e-30 3.29305929e-30 9.01910111e-09] [ 1.22299863e-31 4.09237776e-10 7.84036080e-09] [-1.22299863e-31 -4.09237776e-10 7.84036080e-09] [ 2.44599727e-31 4.09237776e-10 -7.84036080e-09] [-1.22299863e-31 -4.09237776e-10 -7.84036080e-09] [-2.08483771e-46 4.09237776e-10 7.84036080e-09] [ 2.08483771e-46 -4.09237776e-10 7.84036080e-09] [-2.08483771e-46 4.09237776e-10 -7.84036080e-09] [ 2.08483771e-46 -4.09237776e-10 -7.84036080e-09]] stress = [-1.13744862e-11 7.51911315e-11 3.86233503e-11 0.00000000e+00 0.00000000e+00 6.04476204e-35] energy per atom = -7.16388966678034 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 15:40:43 -108.380467 5.023753 BFGS: 1 15:40:43 -110.345684 3.275433 BFGS: 2 15:40:43 -111.624106 2.777221 BFGS: 3 15:40:43 -112.618834 2.143462 BFGS: 4 15:40:43 -113.279202 1.167811 BFGS: 5 15:40:43 -113.505769 1.008091 BFGS: 6 15:40:43 -113.531679 0.946383 BFGS: 7 15:40:43 -113.553625 0.904334 BFGS: 8 15:40:43 -113.593046 0.827726 BFGS: 9 15:40:43 -113.630168 0.751712 BFGS: 10 15:40:43 -113.665271 0.673673 BFGS: 11 15:40:43 -113.697671 0.592446 BFGS: 12 15:40:43 -113.726553 0.507570 BFGS: 13 15:40:43 -113.751217 0.418997 BFGS: 14 15:40:43 -113.771161 0.326931 BFGS: 15 15:40:43 -113.786088 0.247103 BFGS: 16 15:40:43 -113.795954 0.272235 BFGS: 17 15:40:43 -113.801165 0.294171 BFGS: 18 15:40:43 -113.803237 0.300426 BFGS: 19 15:40:43 -113.807825 0.301301 BFGS: 20 15:40:43 -113.816916 0.288524 BFGS: 21 15:40:43 -113.826868 0.266532 BFGS: 22 15:40:43 -113.837024 0.239705 BFGS: 23 15:40:43 -113.847102 0.209155 BFGS: 24 15:40:43 -113.856664 0.175381 BFGS: 25 15:40:43 -113.865230 0.147728 BFGS: 26 15:40:43 -113.872315 0.116107 BFGS: 27 15:40:43 -113.877426 0.076136 BFGS: 28 15:40:43 -113.880005 0.025853 BFGS: 29 15:40:43 -113.880186 0.006128 BFGS: 30 15:40:43 -113.880199 0.002360 BFGS: 31 15:40:43 -113.880202 0.000968 BFGS: 32 15:40:43 -113.880202 0.000401 BFGS: 33 15:40:43 -113.880202 0.000123 BFGS: 34 15:40:43 -113.880202 0.000039 BFGS: 35 15:40:43 -113.880202 0.000005 BFGS: 36 15:40:43 -113.880202 0.000001 BFGS: 37 15:40:43 -113.880202 0.000000 BFGS: 38 15:40:43 -113.880202 0.000000 Minimization converged after 38 steps. Maximum force component: 2.0624624195997314e-09 eV/Angstrom Maximum stress component: 1.563147896971745e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.09947882e-01] [7.50000000e-01 7.50000000e-01 1.09947882e-01] [7.50000000e-01 2.50000000e-01 8.90052118e-01] [2.50000000e-01 7.50000000e-01 8.90052118e-01] [7.50000000e-01 7.50000000e-01 8.90052118e-01] [2.50000000e-01 2.50000000e-01 8.90052118e-01] [2.50000000e-01 7.50000000e-01 1.09947882e-01] [7.50000000e-01 2.50000000e-01 1.09947882e-01] [9.03851199e-17 1.33673299e-01 7.83481878e-01] [9.03851199e-17 8.66326701e-01 7.83481878e-01] [9.03851199e-17 1.33673299e-01 2.16518122e-01] [9.03851199e-17 8.66326701e-01 2.16518122e-01] [5.00000000e-01 6.33673299e-01 7.83481878e-01] [5.00000000e-01 3.66326701e-01 7.83481878e-01] [5.00000000e-01 6.33673299e-01 2.16518122e-01] [5.00000000e-01 3.66326701e-01 2.16518122e-01]] cellpar = Cell([[4.694659543497081, 1.1282663170222293e-36, 0.0], [9.177538385423536e-36, 5.6476486507107735, 0.0], [0.0, 0.0, 6.819429382958573]]) forces = [[-1.20361585e-29 1.67070346e-30 -1.78074895e-09] [ 2.77757503e-30 3.34140692e-30 -1.78074895e-09] [-6.94393758e-31 -1.94915404e-30 1.78074895e-09] [ 5.55515007e-30 -1.11380231e-30 1.78074895e-09] [ 8.33272510e-30 5.01211038e-30 1.78074895e-09] [ 8.33272510e-30 3.34140692e-30 1.78074895e-09] [-1.85171669e-30 1.11380231e-30 -1.78074895e-09] [-2.89330733e-30 6.33475062e-30 -1.78074895e-09] [-3.35154136e-45 -2.06246242e-09 -8.98948041e-10] [ 3.35154136e-45 2.06246242e-09 -8.98948041e-10] [-3.35154136e-45 -2.06246242e-09 8.98948041e-10] [ 3.35154136e-45 2.06246242e-09 8.98948041e-10] [-3.35154136e-45 -2.06246242e-09 -8.98948041e-10] [ 3.35154136e-45 2.06246242e-09 -8.98948041e-10] [-3.35154136e-45 -2.06246242e-09 8.98948041e-10] [ 3.35154136e-45 2.06246242e-09 8.98948041e-10]] stress = [5.86617773e-11 1.56314790e-10 3.47339239e-13 0.00000000e+00 0.00000000e+00 2.32444187e-34] energy per atom = -7.117512654595156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1