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 16:03:02 -423.101155 0.2464 BFGS: 1 16:03:02 -423.109621 0.2152 BFGS: 2 16:03:02 -423.114442 0.1861 BFGS: 3 16:03:02 -423.117499 0.1812 BFGS: 4 16:03:02 -423.127559 0.1667 BFGS: 5 16:03:02 -423.137615 0.1853 BFGS: 6 16:03:02 -423.150083 0.1427 BFGS: 7 16:03:03 -423.162149 0.1225 BFGS: 8 16:03:03 -423.174112 0.1441 BFGS: 9 16:03:03 -423.184388 0.1253 BFGS: 10 16:03:03 -423.188010 0.0724 BFGS: 11 16:03:03 -423.189045 0.0385 BFGS: 12 16:03:03 -423.189327 0.0384 BFGS: 13 16:03:03 -423.189609 0.0328 BFGS: 14 16:03:03 -423.189847 0.0282 BFGS: 15 16:03:03 -423.189972 0.0139 BFGS: 16 16:03:04 -423.190020 0.0091 BFGS: 17 16:03:04 -423.190050 0.0083 BFGS: 18 16:03:04 -423.190076 0.0080 BFGS: 19 16:03:05 -423.190092 0.0078 BFGS: 20 16:03:05 -423.190100 0.0077 BFGS: 21 16:03:06 -423.190106 0.0076 BFGS: 22 16:03:06 -423.190113 0.0076 BFGS: 23 16:03:06 -423.190120 0.0074 BFGS: 24 16:03:06 -423.190129 0.0072 BFGS: 25 16:03:07 -423.190145 0.0072 BFGS: 26 16:03:07 -423.190177 0.0119 BFGS: 27 16:03:07 -423.190234 0.0154 BFGS: 28 16:03:07 -423.190303 0.0136 BFGS: 29 16:03:08 -423.190343 0.0066 BFGS: 30 16:03:08 -423.190351 0.0018 BFGS: 31 16:03:08 -423.190352 0.0007 BFGS: 32 16:03:08 -423.190352 0.0009 BFGS: 33 16:03:08 -423.190353 0.0012 BFGS: 34 16:03:08 -423.190355 0.0014 BFGS: 35 16:03:08 -423.190356 0.0013 BFGS: 36 16:03:08 -423.190358 0.0007 BFGS: 37 16:03:08 -423.190358 0.0002 BFGS: 38 16:03:08 -423.190358 0.0001 BFGS: 39 16:03:08 -423.190358 0.0001 BFGS: 40 16:03:08 -423.190358 0.0000 BFGS: 41 16:03:09 -423.190358 0.0000 BFGS: 42 16:03:09 -423.190358 0.0000 BFGS: 43 16:03:09 -423.190358 0.0000 BFGS: 44 16:03:09 -423.190358 0.0000 BFGS: 45 16:03:09 -423.190358 0.0000 BFGS: 46 16:03:09 -423.190358 0.0000 BFGS: 47 16:03:09 -423.190358 0.0000 BFGS: 48 16:03:09 -423.190358 0.0000 BFGS: 49 16:03:10 -423.190358 0.0000 BFGS: 50 16:03:10 -423.190358 0.0000 BFGS: 51 16:03:10 -423.190358 0.0000 BFGS: 52 16:03:10 -423.190358 0.0000 BFGS: 53 16:03:10 -423.190358 0.0000 BFGS: 54 16:03:10 -423.190358 0.0000 BFGS: 55 16:03:10 -423.190358 0.0000 BFGS: 56 16:03:10 -423.190358 0.0000 BFGS: 57 16:03:10 -423.190358 0.0000 BFGS: 58 16:03:10 -423.190358 0.0000 BFGS: 59 16:03:10 -423.190358 0.0000 BFGS: 60 16:03:10 -423.190358 0.0000 BFGS: 61 16:03:10 -423.190358 0.0000 BFGS: 62 16:03:10 -423.190358 0.0000 BFGS: 63 16:03:10 -423.190358 0.0000 BFGS: 64 16:03:10 -423.190358 0.0000 BFGS: 65 16:03:11 -423.190358 0.0000 BFGS: 66 16:03:11 -423.190358 0.0000 BFGS: 67 16:03:11 -423.190358 0.0000 BFGS: 68 16:03:11 -423.190358 0.0000 Minimization converged after 68 steps. Maximum force component: 9.101555213201587e-09 eV/Angstrom Maximum stress component: 2.3212734791903904e-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 4.33956260e-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 2.26211242e-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 7.15566173e-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 3.23158917e-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 4.15490036e-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 1.08489065e-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 4.43189372e-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 2.21594686e-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 1.38496679e-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 3.23158917e-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 2.82764052e-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 3.78557588e-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 1.56962902e-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 2.67760245e-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 4.98588043e-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 8.07897292e-32 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 4.33956260e-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 2.63143689e-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 5.88610884e-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 1.38496679e-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 3.13925805e-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 5.35520491e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.0829872179005338, -4.218612170215208e-18, -1.5551729949448152e-17], [-1.5414936089502673, 2.6699452502445724, 1.5582128274249338e-17], [2.2283130160526568e-17, 2.435325624747189e-16, 83.06920124425035]]) forces = [[ 1.38891984e-28 1.52479469e-27 5.19789693e-10] [ 1.38621757e-28 1.52479469e-27 5.19789693e-10] [ 1.39027098e-28 1.52467767e-27 5.19789693e-10] [-2.44201258e-27 -2.66819383e-26 -9.10155521e-09] [-2.44201258e-27 -2.66824064e-26 -9.10155521e-09] [-2.44201258e-27 -2.66819383e-26 -9.10155521e-09] [ 1.61728756e-27 1.76824657e-26 6.03134713e-09] [ 1.61735512e-27 1.76824657e-26 6.03134713e-09] [ 1.61627421e-27 1.76829337e-26 6.03134713e-09] [-1.79258301e-27 -1.96023141e-26 -6.68608961e-09] [-1.79244789e-27 -1.96024311e-26 -6.68608961e-09] [-1.79190744e-27 -1.96024311e-26 -6.68608961e-09] [ 1.56533696e-27 1.71007050e-26 5.83314745e-09] [ 1.56526940e-27 1.71009390e-26 5.83314745e-09] [ 1.56499917e-27 1.71009390e-26 5.83314745e-09] [-2.45784992e-28 -2.68618675e-27 -9.16260993e-10] [-2.45784992e-28 -2.68618675e-27 -9.16260993e-10] [-2.45920106e-28 -2.68606974e-27 -9.16260993e-10] [ 9.50868113e-29 1.03873671e-27 3.54473784e-10] [ 9.45463561e-29 1.03920475e-27 3.54473784e-10] [ 9.53570388e-29 1.03920475e-27 3.54473784e-10] [-4.83836407e-29 -5.28785315e-28 -1.80369201e-10] [-4.83836407e-29 -5.28785315e-28 -1.80369201e-10] [-4.84174191e-29 -5.28785315e-28 -1.80369201e-10] [ 1.33382834e-27 1.45877243e-26 4.97564789e-09] [ 1.33362567e-27 1.45879583e-26 4.97564789e-09] [ 1.33389590e-27 1.45879583e-26 4.97564789e-09] [ 7.99177364e-28 8.73740511e-27 2.98025782e-09] [ 7.99447592e-28 8.73717109e-27 2.98025782e-09] [ 7.99447592e-28 8.73717109e-27 2.98025782e-09] [-1.47347364e-28 -1.63539159e-27 -5.57354755e-10] [-1.47347364e-28 -1.63492354e-27 -5.57354755e-10] [-1.47313586e-28 -1.63539159e-27 -5.57354755e-10] [ 1.40393335e-27 1.53376957e-26 5.23170337e-09] [ 1.40366313e-27 1.53376957e-26 5.23170337e-09] [ 1.40393335e-27 1.53376957e-26 5.23170337e-09] [ 7.84706688e-28 8.58197423e-27 2.92732002e-09] [ 7.84706688e-28 8.58197423e-27 2.92732002e-09] [ 7.84976915e-28 8.58197423e-27 2.92732002e-09] [-9.41995969e-28 -1.02950838e-26 -3.51166340e-09] [-9.41995969e-28 -1.02950838e-26 -3.51166340e-09] [-9.41995969e-28 -1.02950838e-26 -3.51166340e-09] [ 1.34538179e-27 1.47007383e-26 5.01443657e-09] [ 1.34538179e-27 1.47007383e-26 5.01443657e-09] [ 1.34484133e-27 1.47007383e-26 5.01443657e-09] [-1.60153989e-27 -1.74939182e-26 -5.96735269e-09] [-1.60126966e-27 -1.74939182e-26 -5.96735269e-09] [-1.60153989e-27 -1.74939182e-26 -5.96735269e-09] [ 1.69535306e-27 1.85035006e-26 6.31204156e-09] [ 1.69589351e-27 1.85030325e-26 6.31204156e-09] [ 1.69536995e-27 1.85035006e-26 6.31204156e-09] [-1.33746804e-27 -1.46044528e-26 -4.98191281e-09] [-1.33746804e-27 -1.46044528e-26 -4.98191281e-09] [-1.33746804e-27 -1.46044528e-26 -4.98191281e-09] [-1.17497460e-28 -1.28413097e-27 -4.38018362e-10] [-1.17497460e-28 -1.28413097e-27 -4.38018362e-10] [-1.17497460e-28 -1.28413097e-27 -4.38018362e-10] [-1.42241783e-27 -1.55595932e-26 -5.30703363e-09] [-1.42251916e-27 -1.55594762e-26 -5.30703363e-09] [-1.42251916e-27 -1.55594762e-26 -5.30703363e-09] [-3.08757778e-29 -3.22243309e-28 -1.10316645e-10] [-3.06731071e-29 -3.22477333e-28 -1.10316645e-10] [-3.06731071e-29 -3.22477333e-28 -1.10316645e-10] [-6.49219461e-28 -7.10216902e-27 -2.42223767e-09] [-6.49219461e-28 -7.10216902e-27 -2.42223767e-09] [-6.49557246e-28 -7.10146695e-27 -2.42223767e-09]] stress = [ 2.43756544e-14 2.43756544e-14 2.32127348e-11 -1.72833403e-27 2.99297427e-27 1.09230955e-29] energy per atom = -6.411975118437837 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0