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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 16:28:24 -111.816934 4.1782 BFGS: 1 16:28:24 -112.799736 2.3123 BFGS: 2 16:28:24 -112.942368 2.3904 BFGS: 3 16:28:24 -113.085377 2.2786 BFGS: 4 16:28:24 -113.210765 2.1519 BFGS: 5 16:28:24 -113.321346 2.0286 BFGS: 6 16:28:24 -113.424853 1.9061 BFGS: 7 16:28:24 -113.522698 1.7842 BFGS: 8 16:28:24 -113.615071 1.6626 BFGS: 9 16:28:24 -113.701897 1.5414 BFGS: 10 16:28:24 -113.783089 1.4207 BFGS: 11 16:28:24 -113.858605 1.3003 BFGS: 12 16:28:24 -113.928449 1.1804 BFGS: 13 16:28:24 -113.992670 1.0609 BFGS: 14 16:28:24 -114.051344 0.9418 BFGS: 15 16:28:24 -114.104569 0.8233 BFGS: 16 16:28:24 -114.152467 0.7053 BFGS: 17 16:28:24 -114.195178 0.6248 BFGS: 18 16:28:24 -114.232866 0.6281 BFGS: 19 16:28:24 -114.265726 0.6293 BFGS: 20 16:28:24 -114.293999 0.6282 BFGS: 21 16:28:24 -114.317994 0.6246 BFGS: 22 16:28:24 -114.338130 0.6178 BFGS: 23 16:28:24 -114.355018 0.6070 BFGS: 24 16:28:24 -114.369607 0.5910 BFGS: 25 16:28:24 -114.383461 0.5673 BFGS: 26 16:28:24 -114.397221 0.5370 BFGS: 27 16:28:24 -114.411775 0.5030 BFGS: 28 16:28:24 -114.427921 0.4963 BFGS: 29 16:28:24 -114.445615 0.5116 BFGS: 30 16:28:24 -114.464493 0.5100 BFGS: 31 16:28:24 -114.484038 0.4936 BFGS: 32 16:28:24 -114.503623 0.4636 BFGS: 33 16:28:24 -114.522543 0.4211 BFGS: 34 16:28:24 -114.540055 0.3670 BFGS: 35 16:28:24 -114.555438 0.3021 BFGS: 36 16:28:24 -114.568052 0.2833 BFGS: 37 16:28:24 -114.577452 0.3298 BFGS: 38 16:28:24 -114.583650 0.3665 BFGS: 39 16:28:24 -114.587326 0.3728 BFGS: 40 16:28:24 -114.593338 0.3476 BFGS: 41 16:28:24 -114.603988 0.2561 BFGS: 42 16:28:24 -114.612964 0.1626 BFGS: 43 16:28:24 -114.619931 0.1006 BFGS: 44 16:28:24 -114.621812 0.0327 BFGS: 45 16:28:24 -114.622137 0.0131 BFGS: 46 16:28:24 -114.622223 0.0044 BFGS: 47 16:28:24 -114.622233 0.0029 BFGS: 48 16:28:24 -114.622235 0.0014 BFGS: 49 16:28:24 -114.622235 0.0007 BFGS: 50 16:28:24 -114.622235 0.0002 BFGS: 51 16:28:24 -114.622235 0.0000 BFGS: 52 16:28:24 -114.622235 0.0000 BFGS: 53 16:28:24 -114.622235 0.0000 BFGS: 54 16:28:24 -114.622235 0.0000 BFGS: 55 16:28:24 -114.622235 0.0000 Minimization converged after 55 steps. Maximum force component: 9.019101636863725e-09 eV/Angstrom Maximum stress component: 7.519175477947464e-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, -6.9059838295092335e-37, 0.0], [-2.4624710247782247e-36, 5.137782879887261, 0.0], [0.0, 0.0, 4.587673911395212]]) forces = [[-2.93519672e-30 1.26656127e-31 9.01910164e-09] [ 2.93519672e-30 -3.79968380e-31 9.01910164e-09] [ 6.07045976e-68 -1.26656127e-31 -9.01910164e-09] [ 1.46759836e-30 5.06624507e-31 -9.01910164e-09] [ 3.79129577e-30 -1.89984190e-31 -9.01910164e-09] [-1.21409195e-67 2.53312253e-31 -9.01910164e-09] [ 1.46759836e-30 5.06624507e-31 9.01910164e-09] [-2.44599727e-30 2.53312253e-31 9.01910164e-09] [ 6.11499317e-32 4.09252410e-10 7.84030951e-09] [-1.22299863e-31 -4.09252410e-10 7.84030951e-09] [-1.96149239e-46 4.09252410e-10 -7.84030951e-09] [-1.22299863e-31 -4.09252410e-10 -7.84030951e-09] [-1.96149239e-46 4.09252410e-10 7.84030951e-09] [ 1.96149239e-46 -4.09252410e-10 7.84030951e-09] [-1.96149239e-46 4.09252410e-10 -7.84030951e-09] [ 1.96149239e-46 -4.09252410e-10 -7.84030951e-09]] stress = [-1.13745890e-11 7.51917548e-11 3.86223429e-11 0.00000000e+00 0.00000000e+00 -4.41031635e-47] energy per atom = -7.163889666780333 =============================================== ==== 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 16:28:29 -108.380467 5.0238 BFGS: 1 16:28:29 -110.345684 3.2754 BFGS: 2 16:28:29 -111.624106 2.7772 BFGS: 3 16:28:29 -112.618834 2.1435 BFGS: 4 16:28:29 -113.279202 1.1678 BFGS: 5 16:28:29 -113.505769 1.0081 BFGS: 6 16:28:29 -113.531679 0.9464 BFGS: 7 16:28:29 -113.553625 0.9043 BFGS: 8 16:28:29 -113.593046 0.8277 BFGS: 9 16:28:29 -113.630168 0.7517 BFGS: 10 16:28:29 -113.665271 0.6737 BFGS: 11 16:28:29 -113.697671 0.5924 BFGS: 12 16:28:29 -113.726553 0.5076 BFGS: 13 16:28:29 -113.751217 0.4190 BFGS: 14 16:28:29 -113.771161 0.3269 BFGS: 15 16:28:29 -113.786088 0.2471 BFGS: 16 16:28:29 -113.795954 0.2722 BFGS: 17 16:28:29 -113.801165 0.2942 BFGS: 18 16:28:29 -113.803237 0.3004 BFGS: 19 16:28:29 -113.807825 0.3013 BFGS: 20 16:28:29 -113.816916 0.2885 BFGS: 21 16:28:29 -113.826868 0.2665 BFGS: 22 16:28:29 -113.837024 0.2397 BFGS: 23 16:28:29 -113.847102 0.2092 BFGS: 24 16:28:29 -113.856664 0.1754 BFGS: 25 16:28:29 -113.865230 0.1477 BFGS: 26 16:28:29 -113.872315 0.1161 BFGS: 27 16:28:29 -113.877426 0.0761 BFGS: 28 16:28:29 -113.880005 0.0259 BFGS: 29 16:28:29 -113.880186 0.0061 BFGS: 30 16:28:29 -113.880199 0.0024 BFGS: 31 16:28:29 -113.880202 0.0010 BFGS: 32 16:28:29 -113.880202 0.0004 BFGS: 33 16:28:29 -113.880202 0.0001 BFGS: 34 16:28:29 -113.880202 0.0000 BFGS: 35 16:28:29 -113.880202 0.0000 BFGS: 36 16:28:29 -113.880202 0.0000 BFGS: 37 16:28:29 -113.880202 0.0000 BFGS: 38 16:28:29 -113.880202 0.0000 Minimization converged after 38 steps. Maximum force component: 2.0624751732867268e-09 eV/Angstrom Maximum stress component: 1.5631531251153443e-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, 1.896788147117867e-37, 0.0], [-9.731050061737545e-37, 5.647648650710774, 0.0], [0.0, 0.0, 6.81942938791838]]) forces = [[ 4.62929172e-30 -5.56901153e-31 -1.78073124e-09] [-3.24050421e-30 4.87288509e-30 -1.78073124e-09] [ 7.86979593e-30 1.46186553e-30 1.78073124e-09] [-8.33272510e-30 1.67070346e-30 1.78073124e-09] [-5.09222089e-30 -1.67070346e-30 1.78073124e-09] [ 3.70343338e-30 -1.94915404e-30 1.78073124e-09] [ 9.25858344e-31 -5.56901153e-31 -1.78073124e-09] [ 6.48100841e-30 -1.14860863e-30 -1.78073124e-09] [ 3.55370003e-46 -2.06247517e-09 -8.98954751e-10] [-3.55370003e-46 2.06247517e-09 -8.98954751e-10] [ 3.55370003e-46 -2.06247517e-09 8.98954751e-10] [-3.55370003e-46 2.06247517e-09 8.98954751e-10] [ 3.55370003e-46 -2.06247517e-09 -8.98954751e-10] [-3.55370003e-46 2.06247517e-09 -8.98954751e-10] [ 3.55370003e-46 -2.06247517e-09 8.98954751e-10] [-3.55370003e-46 2.06247517e-09 8.98954751e-10]] stress = [5.86618537e-11 1.56315313e-10 3.46259547e-13 0.00000000e+00 0.00000000e+00 1.85955350e-33] energy per atom = -7.117512654595159 =============================================== 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