element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 14:19:54 -66.800883 4.6406 BFGS: 1 14:19:54 -67.755332 4.4992 BFGS: 2 14:19:54 -68.578147 4.3492 BFGS: 3 14:19:54 -69.362513 4.1968 BFGS: 4 14:19:54 -70.107428 4.0448 BFGS: 5 14:19:54 -70.812889 3.8944 BFGS: 6 14:19:54 -71.480766 3.7460 BFGS: 7 14:19:54 -72.113456 3.6000 BFGS: 8 14:19:54 -72.713278 3.4564 BFGS: 9 14:19:54 -73.282296 3.3152 BFGS: 10 14:19:54 -73.822304 3.1766 BFGS: 11 14:19:54 -74.334853 3.0404 BFGS: 12 14:19:54 -74.821290 2.9067 BFGS: 13 14:19:54 -75.282796 2.7756 BFGS: 14 14:19:54 -75.720413 2.6469 BFGS: 15 14:19:54 -76.135072 2.5207 BFGS: 16 14:19:54 -76.527611 2.3970 BFGS: 17 14:19:54 -76.898792 2.2757 BFGS: 18 14:19:54 -77.249316 2.1568 BFGS: 19 14:19:54 -77.579829 2.0403 BFGS: 20 14:19:54 -77.890936 1.9262 BFGS: 21 14:19:54 -78.183203 1.8145 BFGS: 22 14:19:54 -78.457167 1.7051 BFGS: 23 14:19:54 -78.713337 1.5980 BFGS: 24 14:19:54 -78.952202 1.4932 BFGS: 25 14:19:54 -79.174233 1.3907 BFGS: 26 14:19:54 -79.379883 1.2905 BFGS: 27 14:19:54 -79.569596 1.1926 BFGS: 28 14:19:54 -79.743808 1.0969 BFGS: 29 14:19:54 -79.902947 1.0034 BFGS: 30 14:19:54 -80.047438 0.9123 BFGS: 31 14:19:54 -80.177708 0.8233 BFGS: 32 14:19:54 -80.294192 0.7366 BFGS: 33 14:19:54 -80.397332 0.6522 BFGS: 34 14:19:54 -80.487591 0.5701 BFGS: 35 14:19:54 -80.565463 0.4903 BFGS: 36 14:19:54 -80.631484 0.4129 BFGS: 37 14:19:54 -80.686264 0.3380 BFGS: 38 14:19:54 -80.730520 0.2656 BFGS: 39 14:19:54 -80.765152 0.1979 BFGS: 40 14:19:54 -80.791373 0.2187 BFGS: 41 14:19:54 -80.810973 0.2405 BFGS: 42 14:19:55 -80.826779 0.2629 BFGS: 43 14:19:55 -98.368730 3.8645 BFGS: 44 14:19:55 -80.851685 0.2861 BFGS: 45 14:19:55 -80.876150 0.2968 BFGS: 46 14:19:55 -80.960906 0.3190 BFGS: 47 14:19:55 -100.195297 4.5616 BFGS: 48 14:19:55 -101.252493 4.1029 BFGS: 49 14:19:55 -102.137345 3.6688 BFGS: 50 14:19:55 -119.684067 2.1329 BFGS: 51 14:19:55 -119.948084 2.0576 BFGS: 52 14:19:55 -120.220501 1.9547 BFGS: 53 14:19:55 -120.494177 1.8305 BFGS: 54 14:19:55 -120.763442 1.9445 BFGS: 55 14:19:55 -121.024163 2.1702 BFGS: 56 14:19:55 -121.273667 2.3969 BFGS: 57 14:19:55 -121.510557 2.6221 BFGS: 58 14:19:55 -121.734499 2.8435 BFGS: 59 14:19:55 -121.946013 3.0588 BFGS: 60 14:19:55 -122.146294 3.2658 BFGS: 61 14:19:55 -122.337037 3.4623 BFGS: 62 14:19:55 -106.062731 1.5702 BFGS: 63 14:19:55 -106.260839 1.3103 BFGS: 64 14:19:55 -106.432047 1.0191 BFGS: 65 14:19:55 -106.565627 0.6986 BFGS: 66 14:19:55 -106.650425 0.3475 BFGS: 67 14:19:55 -106.673743 0.1083 BFGS: 68 14:19:55 -106.674002 0.1161 BFGS: 69 14:19:55 -106.674204 0.1340 BFGS: 70 14:19:55 -106.674250 0.1371 BFGS: 71 14:19:55 -106.674488 0.1439 BFGS: 72 14:19:55 -106.674884 0.1412 BFGS: 73 14:19:55 -106.675676 0.1151 BFGS: 74 14:19:55 -106.676505 0.0618 BFGS: 75 14:19:55 -106.676934 0.0126 BFGS: 76 14:19:55 -106.677007 0.0020 BFGS: 77 14:19:55 -106.677012 0.0007 BFGS: 78 14:19:55 -106.677012 0.0001 BFGS: 79 14:19:55 -106.677012 0.0000 BFGS: 80 14:19:55 -106.677012 0.0000 Minimization converged after 80 steps. Maximum force component: 5.02281957943022e-09 eV/Angstrom Maximum stress component: 1.24131531817765e-09 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'] basis = [[0.25860258 0.25860258 0.25860258] [0.74139742 0.74139742 0.25860258] [0.74139742 0.25860258 0.74139742] [0.25860258 0.74139742 0.74139742] [0.25860258 0.25860258 0.74139742] [0.74139742 0.74139742 0.74139742] [0.25860258 0.74139742 0.25860258] [0.74139742 0.25860258 0.25860258] [0.5 0.15804757 0.15804757] [0.5 0.84195243 0.15804757] [0.5 0.15804757 0.84195243] [0.5 0.84195243 0.84195243] [0.15804757 0.5 0.15804757] [0.15804757 0.5 0.84195243] [0.84195243 0.5 0.15804757] [0.84195243 0.5 0.84195243] [0.15804757 0.15804757 0.5 ] [0.84195243 0.15804757 0.5 ] [0.15804757 0.84195243 0.5 ] [0.84195243 0.84195243 0.5 ]] cellpar = Cell([[5.547219046499358, 3.364478243654391e-32, -3.346139364362676e-33], [1.1318685005495292e-31, 5.547219046499358, 2.1545477562438027e-17], [2.816473416962538e-32, 2.1545477562437953e-17, 5.547219046499358]]) forces = [[-5.02281958e-09 -5.02281958e-09 -5.02281958e-09] [ 5.02281958e-09 5.02281958e-09 -5.02281958e-09] [ 5.02281958e-09 -5.02281958e-09 5.02281958e-09] [-5.02281958e-09 5.02281958e-09 5.02281958e-09] [-5.02281958e-09 -5.02281958e-09 5.02281958e-09] [ 5.02281958e-09 5.02281958e-09 5.02281958e-09] [-5.02281958e-09 5.02281958e-09 -5.02281958e-09] [ 5.02281958e-09 -5.02281958e-09 -5.02281958e-09] [-5.46998030e-31 2.34878744e-09 2.34878744e-09] [-4.55831692e-32 -2.34878744e-09 2.34878744e-09] [-9.11663383e-32 2.34878744e-09 -2.34878744e-09] [-2.73499015e-31 -2.34878744e-09 -2.34878744e-09] [ 2.34878744e-09 9.12260983e-27 2.34878744e-09] [ 2.34878744e-09 -9.12281495e-27 -2.34878744e-09] [-2.34878744e-09 9.12281495e-27 2.34878744e-09] [-2.34878744e-09 -9.12327078e-27 -2.34878744e-09] [ 2.34878744e-09 2.34878744e-09 9.12263262e-27] [-2.34878744e-09 2.34878744e-09 9.12263262e-27] [ 2.34878744e-09 -2.34878744e-09 -9.12263262e-27] [-2.34878744e-09 -2.34878744e-09 -9.12327078e-27]] stress = [-1.24131532e-09 -1.24131532e-09 -1.24131532e-09 -1.45545453e-25 6.40899321e-33 4.14899634e-49] energy per atom = -5.3338505811776376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0