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: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_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 13:18:46 -423.101155 0.246439 BFGS: 1 13:18:47 -423.109621 0.215236 BFGS: 2 13:18:48 -423.114442 0.186069 BFGS: 3 13:18:49 -423.117499 0.181208 BFGS: 4 13:18:50 -423.127559 0.166736 BFGS: 5 13:18:51 -423.137615 0.185264 BFGS: 6 13:18:51 -423.150083 0.142690 BFGS: 7 13:18:52 -423.162149 0.122546 BFGS: 8 13:18:52 -423.174112 0.144104 BFGS: 9 13:18:52 -423.184388 0.125294 BFGS: 10 13:18:53 -423.188010 0.072408 BFGS: 11 13:18:53 -423.189045 0.038524 BFGS: 12 13:18:54 -423.189327 0.038427 BFGS: 13 13:18:55 -423.189609 0.032777 BFGS: 14 13:18:56 -423.189847 0.028208 BFGS: 15 13:18:57 -423.189972 0.013862 BFGS: 16 13:18:58 -423.190020 0.009098 BFGS: 17 13:18:59 -423.190050 0.008313 BFGS: 18 13:19:00 -423.190076 0.008010 BFGS: 19 13:19:00 -423.190092 0.007784 BFGS: 20 13:19:00 -423.190100 0.007682 BFGS: 21 13:19:01 -423.190106 0.007629 BFGS: 22 13:19:01 -423.190113 0.007560 BFGS: 23 13:19:02 -423.190120 0.007436 BFGS: 24 13:19:02 -423.190129 0.007207 BFGS: 25 13:19:02 -423.190145 0.007221 BFGS: 26 13:19:02 -423.190177 0.011878 BFGS: 27 13:19:03 -423.190234 0.015395 BFGS: 28 13:19:03 -423.190303 0.013648 BFGS: 29 13:19:03 -423.190343 0.006583 BFGS: 30 13:19:03 -423.190351 0.001799 BFGS: 31 13:19:04 -423.190352 0.000698 BFGS: 32 13:19:04 -423.190352 0.000916 BFGS: 33 13:19:04 -423.190353 0.001244 BFGS: 34 13:19:04 -423.190355 0.001379 BFGS: 35 13:19:05 -423.190356 0.001291 BFGS: 36 13:19:05 -423.190358 0.000741 BFGS: 37 13:19:05 -423.190358 0.000233 BFGS: 38 13:19:05 -423.190358 0.000132 BFGS: 39 13:19:06 -423.190358 0.000085 BFGS: 40 13:19:06 -423.190358 0.000048 BFGS: 41 13:19:06 -423.190358 0.000019 BFGS: 42 13:19:06 -423.190358 0.000008 BFGS: 43 13:19:07 -423.190358 0.000006 BFGS: 44 13:19:07 -423.190358 0.000005 BFGS: 45 13:19:07 -423.190358 0.000003 BFGS: 46 13:19:08 -423.190358 0.000002 BFGS: 47 13:19:08 -423.190358 0.000001 BFGS: 48 13:19:08 -423.190358 0.000001 BFGS: 49 13:19:08 -423.190358 0.000001 BFGS: 50 13:19:08 -423.190358 0.000001 BFGS: 51 13:19:09 -423.190358 0.000001 BFGS: 52 13:19:09 -423.190358 0.000000 BFGS: 53 13:19:09 -423.190358 0.000000 BFGS: 54 13:19:09 -423.190358 0.000000 BFGS: 55 13:19:09 -423.190358 0.000000 BFGS: 56 13:19:10 -423.190358 0.000000 BFGS: 57 13:19:11 -423.190358 0.000000 BFGS: 58 13:19:11 -423.190358 0.000000 BFGS: 59 13:19:12 -423.190358 0.000000 BFGS: 60 13:19:12 -423.190358 0.000000 BFGS: 61 13:19:13 -423.190358 0.000000 BFGS: 62 13:19:13 -423.190358 0.000000 BFGS: 63 13:19:13 -423.190358 0.000000 BFGS: 64 13:19:13 -423.190358 0.000000 BFGS: 65 13:19:13 -423.190358 0.000000 BFGS: 66 13:19:13 -423.190358 0.000000 BFGS: 67 13:19:14 -423.190358 0.000000 BFGS: 68 13:19:14 -423.190358 0.000000 Minimization converged after 68 steps. Maximum force component: 9.101630856397001e-09 eV/Angstrom Maximum stress component: 2.3201144709981756e-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 4.15490036e-31 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063644e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 2.58527133e-31 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093947e-02] [5.54457448e-17 7.38648953e-32 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 2.76993357e-31 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 5.90919162e-31 8.40885152e-01] [6.66666667e-01 3.33333333e-01 1.74218486e-01] [3.33333333e-01 6.66666667e-01 5.07551819e-01] [4.23939408e-17 1.43113235e-31 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 6.46317834e-31 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157879e-01] [0.00000000e+00 4.06256924e-31 5.98460910e-01] [6.66666667e-01 3.33333333e-01 9.31794243e-01] [3.33333333e-01 6.66666667e-01 2.65127576e-01] [2.93527152e-17 2.21594686e-31 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 4.24723148e-31 6.59066970e-01] [6.66666667e-01 3.33333333e-01 9.92400304e-01] [3.33333333e-01 6.66666667e-01 3.25733637e-01] [6.84877584e-17 1.18299246e-32 2.27033340e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 3.69324476e-31 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 1.93895350e-31 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 3.97023812e-31 5.75733637e-01] [6.66666667e-01 3.33333333e-01 9.09066970e-01] [3.33333333e-01 6.66666667e-01 2.42400304e-01] [0.00000000e+00 6.09385386e-31 8.78763940e-01] [6.66666667e-01 3.33333333e-01 2.12097273e-01] [3.33333333e-01 6.66666667e-01 5.45430607e-01] [4.56646642e-17 1.40804957e-31 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 5.63219826e-31 8.18157880e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 3.00076137e-31 4.54521516e-01] [6.66666667e-01 3.33333333e-01 7.87854849e-01] [3.33333333e-01 6.66666667e-01 1.21188183e-01] [5.87166059e-17 5.19362545e-32 9.08851522e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 2.12361574e-31 3.93915455e-01] [6.66666667e-01 3.33333333e-01 7.27248789e-01] [3.33333333e-01 6.66666667e-01 6.05821219e-02] [0.00000000e+00 4.52422484e-31 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 5.53986715e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.082987217900536, -1.5898664941984832e-18, -1.5551729949449298e-17], [-1.5414936089502684, 2.6699452502445746, 1.5582128274253504e-17], [2.2283130160496782e-17, 2.435325624748306e-16, 83.06920124425024]]) forces = [[ 1.39300582e-28 1.52389418e-27 5.19801831e-10] [ 1.39435696e-28 1.52389418e-27 5.19801831e-10] [ 1.39435696e-28 1.52389418e-27 5.19801831e-10] [-2.44149242e-27 -2.66830962e-26 -9.10163086e-09] [-2.44149242e-27 -2.66830962e-26 -9.10163086e-09] [-2.44176265e-27 -2.66828621e-26 -9.10163086e-09] [ 1.61735043e-27 1.76828825e-26 6.03132966e-09] [ 1.61735043e-27 1.76828825e-26 6.03132966e-09] [ 1.61708021e-27 1.76828825e-26 6.03132966e-09] [-1.79246898e-27 -1.96014370e-26 -6.68579044e-09] [-1.79290810e-27 -1.96006180e-26 -6.68579044e-09] [-1.79290810e-27 -1.96006180e-26 -6.68579044e-09] [ 1.56393971e-27 1.71016414e-26 5.83322738e-09] [ 1.56393971e-27 1.71016414e-26 5.83322738e-09] [ 1.56420993e-27 1.71016414e-26 5.83322738e-09] [-2.45845230e-28 -2.68661107e-27 -9.16485554e-10] [-2.46115458e-28 -2.68684509e-27 -9.16485554e-10] [-2.45710116e-28 -2.68661107e-27 -9.16485554e-10] [ 9.40348089e-29 1.03998874e-27 3.54581549e-10] [ 9.29538986e-29 1.04045678e-27 3.54581549e-10] [ 9.43050365e-29 1.04045678e-27 3.54581549e-10] [-4.94292897e-29 -5.27463848e-28 -1.80237751e-10] [-4.94292897e-29 -5.27463848e-28 -1.80237751e-10] [-4.94292897e-29 -5.27463848e-28 -1.80237751e-10] [ 1.33460042e-27 1.45870617e-26 4.97566136e-09] [ 1.33459619e-27 1.45870617e-26 4.97566136e-09] [ 1.33471020e-27 1.45870617e-26 4.97566136e-09] [ 7.98906779e-28 8.73763523e-27 2.98025649e-09] [ 7.98366324e-28 8.73763523e-27 2.98025649e-09] [ 7.98906779e-28 8.73763523e-27 2.98025649e-09] [-1.48721732e-28 -1.63517741e-27 -5.57441352e-10] [-1.48721732e-28 -1.63470937e-27 -5.57441352e-10] [-1.48721732e-28 -1.63494339e-27 -5.57441352e-10] [ 1.40220910e-27 1.53380611e-26 5.23150871e-09] [ 1.40225977e-27 1.53380611e-26 5.23150871e-09] [ 1.40225977e-27 1.53380611e-26 5.23150871e-09] [ 7.86321819e-28 8.58097000e-27 2.92729678e-09] [ 7.86321819e-28 8.58097000e-27 2.92729678e-09] [ 7.86321819e-28 8.58097000e-27 2.92729678e-09] [-9.42043421e-28 -1.02956024e-26 -3.51184030e-09] [-9.42043421e-28 -1.02956024e-26 -3.51184030e-09] [-9.42043421e-28 -1.02956024e-26 -3.51184030e-09] [ 1.34535097e-27 1.47001675e-26 5.01432170e-09] [ 1.34535097e-27 1.47004015e-26 5.01432170e-09] [ 1.34535097e-27 1.47004015e-26 5.01432170e-09] [-1.60065662e-27 -1.74935929e-26 -5.96708209e-09] [-1.60065662e-27 -1.74935929e-26 -5.96708209e-09] [-1.60065662e-27 -1.74935929e-26 -5.96708209e-09] [ 1.69314688e-27 1.85048880e-26 6.31187621e-09] [ 1.69368734e-27 1.85044200e-26 6.31187621e-09] [ 1.69345089e-27 1.85041859e-26 6.31187621e-09] [-1.33589719e-27 -1.46064090e-26 -4.98210110e-09] [-1.33643764e-27 -1.46059409e-26 -4.98210110e-09] [-1.33670787e-27 -1.46059409e-26 -4.98210110e-09] [-1.17492576e-28 -1.28384357e-27 -4.38000155e-10] [-1.18033031e-28 -1.28360955e-27 -4.38000155e-10] [-1.17492576e-28 -1.28407759e-27 -4.38000155e-10] [-1.42444532e-27 -1.55574774e-26 -5.30691061e-09] [-1.42478310e-27 -1.55572434e-26 -5.30691061e-09] [-1.42437776e-27 -1.55572434e-26 -5.30691061e-09] [-2.96215812e-29 -3.23968595e-28 -1.10426187e-10] [-2.96215812e-29 -3.24202619e-28 -1.10426187e-10] [-2.93513537e-29 -3.23734571e-28 -1.10426187e-10] [-6.50753428e-28 -7.09980969e-27 -2.42191186e-09] [-6.50212973e-28 -7.09980969e-27 -2.42191186e-09] [-6.50212973e-28 -7.09980969e-27 -2.42191186e-09]] stress = [ 2.57826976e-14 2.57826976e-14 2.32011447e-11 -1.72747527e-27 2.99147951e-27 1.54890975e-29] energy per atom = -6.411975118437832 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0