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: MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 ==== 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 01:16:22 -112.259491 4.877174 BFGS: 1 01:16:23 -113.471517 3.191234 BFGS: 2 01:16:23 -114.502467 2.157040 BFGS: 3 01:16:23 -115.225949 1.477210 BFGS: 4 01:16:23 -115.754668 1.022417 BFGS: 5 01:16:23 -116.123701 0.786039 BFGS: 6 01:16:23 -116.373309 0.672183 BFGS: 7 01:16:23 -116.539402 0.549799 BFGS: 8 01:16:23 -116.651026 0.683560 BFGS: 9 01:16:23 -116.731059 0.871511 BFGS: 10 01:16:23 -116.795867 0.972963 BFGS: 11 01:16:23 -117.203407 0.858711 BFGS: 12 01:16:23 -117.233332 0.765666 BFGS: 13 01:16:23 -117.246883 0.711237 BFGS: 14 01:16:23 -117.262097 0.646110 BFGS: 15 01:16:23 -117.297177 0.462007 BFGS: 16 01:16:24 -117.320614 0.280322 BFGS: 17 01:16:24 -117.332396 0.101061 BFGS: 18 01:16:24 -117.334131 0.025377 BFGS: 19 01:16:24 -117.334355 0.023138 BFGS: 20 01:16:24 -117.335230 0.016005 BFGS: 21 01:16:24 -117.335327 0.007158 BFGS: 22 01:16:24 -117.335339 0.000656 BFGS: 23 01:16:24 -117.335339 0.000297 BFGS: 24 01:16:24 -117.335339 0.000259 BFGS: 25 01:16:24 -117.335339 0.000219 BFGS: 26 01:16:24 -117.335339 0.000137 BFGS: 27 01:16:24 -117.335339 0.000121 BFGS: 28 01:16:24 -117.335339 0.000052 BFGS: 29 01:16:24 -117.335339 0.000008 BFGS: 30 01:16:24 -117.335339 0.000001 BFGS: 31 01:16:24 -117.335339 0.000000 BFGS: 32 01:16:25 -117.335339 0.000000 Minimization converged after 32 steps. Maximum force component: 8.056957323532288e-10 eV/Angstrom Maximum stress component: 1.6447942065086328e-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 = [[0.25 0.25 0.16666667] [0.75 0.75 0.16666667] [0.75 0.25 0.83333333] [0.25 0.75 0.83333333] [0.75 0.75 0.83333333] [0.25 0.25 0.83333333] [0.25 0.75 0.16666667] [0.75 0.25 0.16666667] [1. 0.75 0.66666667] [1. 0.25 0.66666667] [1. 0.75 0.33333333] [1. 0.25 0.33333333] [0.5 0.25 0.66666667] [0.5 0.75 0.66666667] [0.5 0.25 0.33333333] [0.5 0.75 0.33333333]] cellpar = Cell([[4.902681721634238, 2.4915566532737715e-36, 0.0], [2.062666153658267e-36, 5.603070747838943, 0.0], [0.0, 0.0, 4.245846917438613]]) forces = [[ 2.90065046e-30 1.89923743e-31 -8.05695732e-10] [-4.35097568e-30 -2.21117809e-66 -8.05695732e-10] [ 2.65892958e-30 -2.24455332e-31 8.05695732e-10] [-6.28474265e-30 -1.38126358e-31 8.05695732e-10] [-7.49334701e-30 2.76252716e-31 8.05695732e-10] [ 6.28474265e-30 -5.61138330e-32 8.05695732e-10] [-9.66883485e-31 1.38126358e-31 -8.05695732e-10] [ 7.25162614e-31 -2.24455332e-31 -8.05695732e-10] [ 2.25297492e-46 6.12002958e-10 1.47653667e-10] [-2.25297492e-46 -6.12002958e-10 1.47653667e-10] [ 2.25297492e-46 6.12002958e-10 -1.47653667e-10] [-2.25297492e-46 -6.12002958e-10 -1.47653667e-10] [ 1.51075545e-32 6.12002958e-10 1.47653667e-10] [ 1.51075545e-32 -6.12002958e-10 1.47653667e-10] [ 6.04302178e-32 6.12002958e-10 -1.47653667e-10] [ 6.04302178e-32 -6.12002958e-10 -1.47653667e-10]] stress = [ 1.48273943e-10 1.19660342e-20 -1.64479421e-10 0.00000000e+00 0.00000000e+00 -5.45842910e-47] energy per atom = -7.333458712557637 =============================================== ==== 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 01:17:01 -100.918184 12.769109 BFGS: 1 01:17:01 -104.219626 2.033794 BFGS: 2 01:17:01 -104.791130 1.432971 BFGS: 3 01:17:02 -105.141144 1.296730 BFGS: 4 01:17:02 -105.249444 1.297186 BFGS: 5 01:17:02 -105.336986 1.258126 BFGS: 6 01:17:02 -105.417857 1.201734 BFGS: 7 01:17:02 -105.498414 1.137118 BFGS: 8 01:17:02 -105.578100 1.067855 BFGS: 9 01:17:02 -105.655394 0.995591 BFGS: 10 01:17:02 -105.728769 0.923759 BFGS: 11 01:17:02 -105.796889 0.876117 BFGS: 12 01:17:02 -105.858638 0.805531 BFGS: 13 01:17:02 -105.913099 0.715903 BFGS: 14 01:17:02 -105.959547 0.610010 BFGS: 15 01:17:02 -105.997443 0.522955 BFGS: 16 01:17:03 -106.026474 0.437158 BFGS: 17 01:17:03 -106.046633 0.348382 BFGS: 18 01:17:03 -106.058473 0.318012 BFGS: 19 01:17:03 -106.063699 0.341505 BFGS: 20 01:17:03 -106.067773 0.318624 BFGS: 21 01:17:03 -106.077380 0.192321 BFGS: 22 01:17:03 -106.082809 0.155043 BFGS: 23 01:17:03 -106.084998 0.065366 BFGS: 24 01:17:03 -106.085292 0.022353 BFGS: 25 01:17:03 -106.085363 0.006697 BFGS: 26 01:17:03 -106.085378 0.001908 BFGS: 27 01:17:04 -106.085379 0.000578 BFGS: 28 01:17:04 -106.085379 0.000116 BFGS: 29 01:17:04 -106.085379 0.000032 BFGS: 30 01:17:04 -106.085379 0.000004 BFGS: 31 01:17:04 -106.085379 0.000001 BFGS: 32 01:17:04 -106.085379 0.000000 BFGS: 33 01:17:04 -106.085379 0.000000 BFGS: 34 01:17:04 -106.085379 0.000000 Minimization converged after 34 steps. Maximum force component: 8.271966045296508e-09 eV/Angstrom Maximum stress component: 1.758959387275299e-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 1.04708024e-01] [7.50000000e-01 7.50000000e-01 1.04708024e-01] [7.50000000e-01 2.50000000e-01 8.95291976e-01] [2.50000000e-01 7.50000000e-01 8.95291976e-01] [7.50000000e-01 7.50000000e-01 8.95291976e-01] [2.50000000e-01 2.50000000e-01 8.95291976e-01] [2.50000000e-01 7.50000000e-01 1.04708024e-01] [7.50000000e-01 2.50000000e-01 1.04708024e-01] [9.03851199e-17 1.35667907e-01 8.02088310e-01] [9.03851199e-17 8.64332093e-01 8.02088310e-01] [9.03851199e-17 1.35667907e-01 1.97911690e-01] [9.03851199e-17 8.64332093e-01 1.97911690e-01] [5.00000000e-01 6.35667907e-01 8.02088310e-01] [5.00000000e-01 3.64332093e-01 8.02088310e-01] [5.00000000e-01 6.35667907e-01 1.97911690e-01] [5.00000000e-01 3.64332093e-01 1.97911690e-01]] cellpar = Cell([[4.738874977701366, -1.29212895197827e-36, 0.0], [-4.230332407015292e-36, 5.174065635137611, 0.0], [0.0, 0.0, 6.7784274627986]]) forces = [[-4.67289151e-31 -1.65815735e-30 8.27196605e-09] [ 1.86915660e-30 4.08161810e-30 8.27196605e-09] [-9.34578301e-31 7.65303394e-30 -8.27196605e-09] [-1.40186745e-30 -3.06121358e-30 -8.27196605e-09] [ 1.40186745e-30 -3.82241256e-67 -8.27196605e-09] [-9.34578301e-31 -6.88773054e-30 -8.27196605e-09] [-9.34578301e-31 1.02040453e-30 8.27196605e-09] [ 4.67289151e-31 2.04080905e-30 8.27196605e-09] [-2.33644575e-31 2.41657053e-09 4.58908973e-09] [-1.16822288e-31 -2.41657053e-09 4.58908973e-09] [ 5.84111438e-31 2.41657053e-09 -4.58908973e-09] [ 1.97579570e-45 -2.41657053e-09 -4.58908973e-09] [-2.33644575e-31 2.41657053e-09 4.58908973e-09] [ 1.97579570e-45 -2.41657053e-09 4.58908973e-09] [-7.00933726e-31 2.41657053e-09 -4.58908973e-09] [-1.16822288e-31 -2.41657053e-09 -4.58908973e-09]] stress = [-1.75895939e-10 1.04707349e-10 1.37339736e-11 0.00000000e+00 0.00000000e+00 8.04328130e-33] energy per atom = -6.630336178951318 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1