element(s): ['C', 'Si'] AFLOW prototype label: AB_hR22_160_11a_11a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18', 'x19', 'x20', 'x21', 'x22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0943658', '26.986364', '0.71966764', '0.41660922', '0.11365575', '0.47724741', '0.84087893', '0.20460032', '0.90148741', '0.59842666', '0.29547118', '0.65902784', '0.022779399', '0.63632199', '0.27268234', '0.57569827', '0.87878814', '0.18181002', '0.81812289', '0.45452238', '0.09086449', '0.3938832', '0.69697081', '0.99995706'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.71966764] [0. 0. 0.41660922] [0. 0. 0.11365575] [0. 0. 0.47724741] [0. 0. 0.84087893] [0. 0. 0.20460032] [0. 0. 0.90148741] [0. 0. 0.59842666] [0. 0. 0.29547118] [0. 0. 0.65902784] [0. 0. 0.0227794 ] [0. 0. 0.63632199] [0. 0. 0.27268234] [0. 0. 0.57569827] [0. 0. 0.87878814] [0. 0. 0.18181002] [0. 0. 0.81812289] [0. 0. 0.45452238] [0. 0. 0.09086449] [0. 0. 0.3938832 ] [0. 0. 0.69697081] [0. 0. 0.99995706]] spacegroup = 160 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 83.5057]] ========================================= Step Time Energy fmax BFGS: 0 13:18:50 -408.722295 0.720223 BFGS: 1 13:18:50 -408.748364 0.695068 BFGS: 2 13:18:51 -408.827639 0.646318 BFGS: 3 13:18:51 -408.894026 0.626565 BFGS: 4 13:18:51 -408.961880 0.637867 BFGS: 5 13:18:52 -409.031555 0.698237 BFGS: 6 13:18:52 -409.102050 0.726654 BFGS: 7 13:18:52 -409.172381 0.734056 BFGS: 8 13:18:52 -409.241717 0.726904 BFGS: 9 13:18:53 -409.309351 0.709245 BFGS: 10 13:18:53 -409.374680 0.683727 BFGS: 11 13:18:53 -409.437177 0.652141 BFGS: 12 13:18:53 -409.496386 0.615735 BFGS: 13 13:18:53 -409.551910 0.575392 BFGS: 14 13:18:54 -409.603399 0.531752 BFGS: 15 13:18:54 -409.650550 0.485276 BFGS: 16 13:18:54 -409.693098 0.436299 BFGS: 17 13:18:55 -409.730806 0.385056 BFGS: 18 13:18:55 -409.763464 0.331699 BFGS: 19 13:18:56 -409.790881 0.276299 BFGS: 20 13:18:57 -409.812878 0.218843 BFGS: 21 13:18:57 -409.829286 0.159190 BFGS: 22 13:18:58 -409.839933 0.096958 BFGS: 23 13:18:58 -409.844634 0.031536 BFGS: 24 13:18:59 -409.844924 0.014137 BFGS: 25 13:18:59 -409.845022 0.011730 BFGS: 26 13:19:00 -409.845237 0.013095 BFGS: 27 13:19:01 -409.845289 0.009765 BFGS: 28 13:19:01 -409.845311 0.009744 BFGS: 29 13:19:01 -409.845323 0.009603 BFGS: 30 13:19:02 -409.845334 0.008722 BFGS: 31 13:19:02 -409.845339 0.007880 BFGS: 32 13:19:03 -409.845344 0.007139 BFGS: 33 13:19:03 -409.845353 0.006241 BFGS: 34 13:19:04 -409.845369 0.005480 BFGS: 35 13:19:04 -409.845393 0.006526 BFGS: 36 13:19:04 -409.845419 0.007331 BFGS: 37 13:19:04 -409.845440 0.006486 BFGS: 38 13:19:05 -409.845453 0.004059 BFGS: 39 13:19:05 -409.845460 0.001916 BFGS: 40 13:19:05 -409.845462 0.001816 BFGS: 41 13:19:06 -409.845463 0.001125 BFGS: 42 13:19:06 -409.845464 0.001088 BFGS: 43 13:19:06 -409.845464 0.001340 BFGS: 44 13:19:07 -409.845466 0.001441 BFGS: 45 13:19:07 -409.845467 0.001732 BFGS: 46 13:19:07 -409.845468 0.001087 BFGS: 47 13:19:08 -409.845469 0.000329 BFGS: 48 13:19:08 -409.845469 0.000069 BFGS: 49 13:19:09 -409.845469 0.000023 BFGS: 50 13:19:09 -409.845469 0.000011 BFGS: 51 13:19:09 -409.845469 0.000007 BFGS: 52 13:19:09 -409.845469 0.000004 BFGS: 53 13:19:10 -409.845469 0.000004 BFGS: 54 13:19:10 -409.845469 0.000003 BFGS: 55 13:19:11 -409.845469 0.000002 BFGS: 56 13:19:11 -409.845469 0.000001 BFGS: 57 13:19:11 -409.845469 0.000000 BFGS: 58 13:19:12 -409.845469 0.000000 BFGS: 59 13:19:12 -409.845469 0.000000 BFGS: 60 13:19:12 -409.845469 0.000000 BFGS: 61 13:19:13 -409.845469 0.000000 BFGS: 62 13:19:13 -409.845469 0.000000 BFGS: 63 13:19:13 -409.845469 0.000000 BFGS: 64 13:19:14 -409.845469 0.000000 BFGS: 65 13:19:14 -409.845469 0.000000 BFGS: 66 13:19:14 -409.845469 0.000000 BFGS: 67 13:19:15 -409.845469 0.000000 BFGS: 68 13:19:15 -409.845469 0.000000 BFGS: 69 13:19:16 -409.845469 0.000000 Minimization converged after 69 steps. Maximum force component: 9.365204671947975e-09 eV/Angstrom Maximum stress component: 3.093399719922673e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 1.19634595e-29 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063644e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 5.38355676e-30 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093947e-02] [5.54457448e-17 1.79451892e-30 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 1.19634595e-29 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 0.00000000e+00 8.40885152e-01] [6.66666667e-01 3.33333333e-01 1.74218486e-01] [3.33333333e-01 6.66666667e-01 5.07551819e-01] [4.23939408e-17 2.39269189e-30 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 4.78538378e-30 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157879e-01] [0.00000000e+00 0.00000000e+00 5.98460910e-01] [6.66666667e-01 3.33333333e-01 9.31794243e-01] [3.33333333e-01 6.66666667e-01 2.65127576e-01] [2.93527152e-17 4.78538378e-30 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 0.00000000e+00 6.59066970e-01] [6.66666667e-01 3.33333333e-01 9.92400304e-01] [3.33333333e-01 6.66666667e-01 3.25733637e-01] [6.84877584e-17 0.00000000e+00 2.27033340e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 3.58903784e-30 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 3.58903784e-30 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 4.78538378e-30 5.75733637e-01] [6.66666667e-01 3.33333333e-01 9.09066970e-01] [3.33333333e-01 6.66666667e-01 2.42400304e-01] [0.00000000e+00 1.19634595e-29 8.78763940e-01] [6.66666667e-01 3.33333333e-01 2.12097273e-01] [3.33333333e-01 6.66666667e-01 5.45430607e-01] [4.56646642e-17 0.00000000e+00 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 2.27305730e-29 8.18157880e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 0.00000000e+00 4.54521516e-01] [6.66666667e-01 3.33333333e-01 7.87854849e-01] [3.33333333e-01 6.66666667e-01 1.21188183e-01] [5.87166059e-17 1.04680270e-30 9.08851523e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 1.31598054e-29 3.93915455e-01] [6.66666667e-01 3.33333333e-01 7.27248789e-01] [3.33333333e-01 6.66666667e-01 6.05821219e-02] [0.00000000e+00 0.00000000e+00 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 1.43561513e-29 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.0456010327996808, -8.934623984285086e-18, 3.24568280563117e-17], [-1.5228005163998408, 2.6375678641966465, 1.0692894469690688e-15], [1.3138239366446482e-15, 3.384679470980273e-14, 82.0618533943867]]) forces = [[-1.90561172e-26 -4.90939277e-25 -1.19028438e-09] [-1.90561172e-26 -4.90939277e-25 -1.19028438e-09] [-1.90561172e-26 -4.90938814e-25 -1.19028438e-09] [-1.49938486e-25 -3.86272241e-24 -9.36520467e-09] [-1.49938486e-25 -3.86272241e-24 -9.36520467e-09] [-1.49938486e-25 -3.86272241e-24 -9.36520467e-09] [-6.27610997e-26 -1.61684732e-24 -3.92006121e-09] [-6.27608327e-26 -1.61684756e-24 -3.92006121e-09] [-6.27608327e-26 -1.61684756e-24 -3.92006121e-09] [ 5.05029438e-26 1.30104502e-24 3.15439630e-09] [ 5.05024099e-26 1.30104548e-24 3.15439630e-09] [ 5.05024099e-26 1.30104548e-24 3.15439630e-09] [-6.95446641e-26 -1.79162005e-24 -4.34379811e-09] [-6.95443972e-26 -1.79162074e-24 -4.34379811e-09] [-6.95446641e-26 -1.79162028e-24 -4.34379811e-09] [-6.39760277e-26 -1.64815347e-24 -3.99596267e-09] [-6.39760277e-26 -1.64815347e-24 -3.99596267e-09] [-6.39760277e-26 -1.64815347e-24 -3.99596267e-09] [ 1.21461268e-25 3.12906253e-24 7.58644204e-09] [ 1.21460734e-25 3.12906253e-24 7.58644204e-09] [ 1.21461268e-25 3.12906253e-24 7.58644204e-09] [ 1.04460161e-25 2.69110763e-24 6.52461427e-09] [ 1.04460161e-25 2.69110763e-24 6.52461427e-09] [ 1.04459627e-25 2.69110809e-24 6.52461427e-09] [ 6.95784861e-27 1.79248427e-25 4.34589397e-10] [ 6.95784861e-27 1.79248427e-25 4.34589397e-10] [ 6.95784861e-27 1.79248427e-25 4.34589397e-10] [ 6.44258710e-27 1.65974235e-25 4.02406002e-10] [ 6.44258710e-27 1.65974235e-25 4.02406002e-10] [ 6.44258710e-27 1.65974235e-25 4.02406002e-10] [ 9.07074942e-26 2.33681078e-24 5.66561842e-09] [ 9.07074942e-26 2.33681078e-24 5.66561842e-09] [ 9.07074942e-26 2.33681078e-24 5.66561842e-09] [-1.62017106e-26 -4.17389238e-25 -1.01196390e-09] [-1.62017106e-26 -4.17389238e-25 -1.01196390e-09] [-1.62017106e-26 -4.17389238e-25 -1.01196390e-09] [ 4.67043289e-26 1.20319914e-24 2.91716697e-09] [ 4.67043289e-26 1.20319914e-24 2.91716697e-09] [ 4.67043289e-26 1.20319914e-24 2.91716697e-09] [ 1.47750233e-25 3.80634853e-24 9.22852571e-09] [ 1.47750233e-25 3.80634853e-24 9.22852571e-09] [ 1.47750233e-25 3.80634853e-24 9.22852571e-09] [ 2.76601267e-26 7.12581498e-25 1.72766015e-09] [ 2.76601267e-26 7.12581498e-25 1.72766015e-09] [ 2.76601267e-26 7.12581498e-25 1.72766015e-09] [-1.19671044e-25 -3.08297113e-24 -7.47469081e-09] [-1.19671311e-25 -3.08297067e-24 -7.47469081e-09] [-1.19671311e-25 -3.08297090e-24 -7.47469081e-09] [ 1.71704985e-26 4.42347198e-25 1.07247470e-09] [ 1.71704985e-26 4.42347198e-25 1.07247470e-09] [ 1.71704985e-26 4.42347198e-25 1.07247470e-09] [ 1.04568302e-26 2.69389358e-25 6.53136883e-10] [ 1.04568302e-26 2.69389358e-25 6.53136883e-10] [ 1.04565633e-26 2.69389589e-25 6.53136883e-10] [-1.41375529e-25 -3.64210842e-24 -8.83032635e-09] [-1.41375529e-25 -3.64210842e-24 -8.83032635e-09] [-1.41376063e-25 -3.64210842e-24 -8.83032635e-09] [-1.04109059e-25 -2.68209095e-24 -6.50275101e-09] [-1.04109059e-25 -2.68209095e-24 -6.50275101e-09] [-1.04109059e-25 -2.68209095e-24 -6.50275101e-09] [ 6.58315760e-26 1.69595619e-24 4.11186080e-09] [ 6.58315760e-26 1.69595619e-24 4.11186080e-09] [ 6.58315760e-26 1.69595619e-24 4.11186080e-09] [ 5.05304160e-26 1.30176698e-24 3.15614557e-09] [ 5.05304160e-26 1.30176698e-24 3.15614557e-09] [ 5.05304160e-26 1.30176698e-24 3.15614557e-09]] stress = [-8.36772090e-12 -8.36772090e-12 -3.09339972e-11 1.50435928e-25 -2.32070116e-25 -1.95689294e-27] energy per atom = -6.209779826423704 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0