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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 12:17:39 -418.211326 0.261838 BFGS: 1 12:17:39 -418.220569 0.181067 BFGS: 2 12:17:39 -418.223380 0.174680 BFGS: 3 12:17:40 -418.227651 0.168208 BFGS: 4 12:17:40 -418.230855 0.163796 BFGS: 5 12:17:40 -418.237560 0.151463 BFGS: 6 12:17:40 -418.247353 0.147440 BFGS: 7 12:17:40 -418.257930 0.159735 BFGS: 8 12:17:40 -418.268181 0.130647 BFGS: 9 12:17:40 -418.276096 0.078050 BFGS: 10 12:17:40 -418.278406 0.060636 BFGS: 11 12:17:40 -418.279293 0.053829 BFGS: 12 12:17:40 -418.280055 0.045799 BFGS: 13 12:17:40 -418.280523 0.029756 BFGS: 14 12:17:40 -418.280803 0.017715 BFGS: 15 12:17:40 -418.280910 0.012245 BFGS: 16 12:17:40 -418.280969 0.009796 BFGS: 17 12:17:40 -418.281010 0.008318 BFGS: 18 12:17:40 -418.281033 0.008358 BFGS: 19 12:17:40 -418.281042 0.008610 BFGS: 20 12:17:40 -418.281046 0.008725 BFGS: 21 12:17:40 -418.281053 0.008684 BFGS: 22 12:17:40 -418.281068 0.008303 BFGS: 23 12:17:40 -418.281097 0.007978 BFGS: 24 12:17:40 -418.281148 0.010263 BFGS: 25 12:17:40 -418.281203 0.008661 BFGS: 26 12:17:40 -418.281231 0.004059 BFGS: 27 12:17:40 -418.281236 0.001414 BFGS: 28 12:17:41 -418.281237 0.001099 BFGS: 29 12:17:41 -418.281238 0.001275 BFGS: 30 12:17:41 -418.281239 0.002022 BFGS: 31 12:17:41 -418.281242 0.002431 BFGS: 32 12:17:41 -418.281244 0.001909 BFGS: 33 12:17:41 -418.281246 0.000784 BFGS: 34 12:17:41 -418.281246 0.000208 BFGS: 35 12:17:41 -418.281246 0.000123 BFGS: 36 12:17:41 -418.281246 0.000078 BFGS: 37 12:17:41 -418.281246 0.000027 BFGS: 38 12:17:41 -418.281246 0.000019 BFGS: 39 12:17:41 -418.281246 0.000015 BFGS: 40 12:17:41 -418.281246 0.000010 BFGS: 41 12:17:41 -418.281246 0.000008 BFGS: 42 12:17:41 -418.281246 0.000005 BFGS: 43 12:17:41 -418.281246 0.000004 BFGS: 44 12:17:41 -418.281246 0.000003 BFGS: 45 12:17:41 -418.281246 0.000002 BFGS: 46 12:17:41 -418.281246 0.000001 BFGS: 47 12:17:41 -418.281246 0.000000 BFGS: 48 12:17:41 -418.281246 0.000000 BFGS: 49 12:17:41 -418.281246 0.000000 Minimization converged after 49 steps. Maximum force component: 6.317662046928342e-09 eV/Angstrom Maximum stress component: 6.060513020135701e-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 4.15262322e-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 2.53771419e-31 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093946e-02] [5.54457448e-17 8.65129837e-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 3.22981806e-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 5.25998941e-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 1.36113761e-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 5.53683096e-31 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157880e-01] [0.00000000e+00 4.06034270e-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 1.98403109e-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 4.24490373e-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 2.30701290e-32 2.27033341e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 4.33718425e-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 1.33806748e-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 4.24490373e-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 5.53683096e-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 1.24578697e-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 5.72139199e-31 8.18157879e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 2.90683625e-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 4.03727257e-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 2.90683625e-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 4.33718425e-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 6.27507508e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.084677811828877, -1.2433157566492136e-18, -1.524954621541986e-17], [-1.542338905914439, 2.671409347534002, 1.5275439013777892e-17], [3.076781394427353e-17, 2.3863319573769614e-16, 83.11475326176637]]) forces = [[-5.32708569e-30 -5.06412127e-29 -1.73118658e-11] [-5.86783719e-30 -5.06412127e-29 -1.73118658e-11] [-5.19189782e-30 -5.07582888e-29 -1.73118658e-11] [ 7.92294182e-28 6.14498297e-27 2.14026696e-09] [ 7.92294182e-28 6.14498297e-27 2.14026696e-09] [ 7.92294182e-28 6.14498297e-27 2.14026696e-09] [-1.51514307e-28 -1.17979760e-27 -4.10754519e-10] [-1.51514307e-28 -1.17979760e-27 -4.10754519e-10] [-1.51784682e-28 -1.17979760e-27 -4.10754519e-10] [ 1.63874079e-27 1.27006440e-26 4.42389726e-09] [ 1.63874079e-27 1.27006440e-26 4.42389726e-09] [ 1.63874079e-27 1.27006440e-26 4.42389726e-09] [-7.88705232e-28 -6.11714730e-27 -2.13057193e-09] [-7.88705232e-28 -6.11714730e-27 -2.13057193e-09] [-7.88705232e-28 -6.11714730e-27 -2.13057193e-09] [ 1.88653037e-27 1.46318088e-26 5.09618611e-09] [ 1.88653037e-27 1.46318088e-26 5.09618611e-09] [ 1.88647122e-27 1.46318673e-26 5.09618611e-09] [-1.46177658e-27 -1.13281209e-26 -3.94585431e-09] [-1.46177658e-27 -1.13281209e-26 -3.94585431e-09] [-1.46177658e-27 -1.13281209e-26 -3.94585431e-09] [ 1.43224800e-27 1.11084238e-26 3.86900868e-09] [ 1.43224800e-27 1.11084238e-26 3.86900868e-09] [ 1.43224800e-27 1.11084238e-26 3.86900868e-09] [-1.23115954e-27 -9.54996019e-27 -3.32616278e-09] [-1.23129473e-27 -9.54984312e-27 -3.32616278e-09] [-1.23129473e-27 -9.54984312e-27 -3.32616278e-09] [ 7.23485712e-28 5.61364005e-27 1.95512131e-09] [ 7.23485712e-28 5.61387420e-27 1.95512131e-09] [ 7.23485712e-28 5.61387420e-27 1.95512131e-09] [-4.36541614e-28 -3.38578882e-27 -1.17925338e-09] [-4.36541614e-28 -3.38578882e-27 -1.17925338e-09] [-4.36566961e-28 -3.38575955e-27 -1.17925338e-09] [-2.01697555e-27 -1.56435332e-26 -5.44856469e-09] [-2.01697555e-27 -1.56435332e-26 -5.44856469e-09] [-2.01697555e-27 -1.56435332e-26 -5.44856469e-09] [ 7.10732108e-28 5.51239274e-27 1.91993893e-09] [ 7.10596920e-28 5.51250982e-27 1.91993893e-09] [ 7.10732108e-28 5.51239274e-27 1.91993893e-09] [-1.23632953e-27 -9.58889270e-27 -3.33976356e-09] [-1.23632953e-27 -9.58889270e-27 -3.33976356e-09] [-1.23632953e-27 -9.58889270e-27 -3.33976356e-09] [ 7.88267857e-28 6.11362399e-27 2.12934478e-09] [ 7.88250959e-28 6.11362399e-27 2.12934478e-09] [ 7.88250959e-28 6.11362399e-27 2.12934478e-09] [-1.07632172e-27 -8.34788236e-27 -2.90752584e-09] [-1.07632172e-27 -8.34788236e-27 -2.90752584e-09] [-1.07633862e-27 -8.34788236e-27 -2.90752584e-09] [ 9.90108008e-28 7.67921434e-27 2.67463210e-09] [ 9.90108008e-28 7.67921434e-27 2.67463210e-09] [ 9.90108008e-28 7.67921434e-27 2.67463210e-09] [-1.82304115e-28 -1.41393905e-27 -4.92467928e-10] [-1.82304115e-28 -1.41393905e-27 -4.92467928e-10] [-1.82439303e-28 -1.41382198e-27 -4.92467928e-10] [-6.13307425e-28 -4.75677314e-27 -1.65676039e-09] [-6.13307425e-28 -4.75677314e-27 -1.65676039e-09] [-6.13307425e-28 -4.75677314e-27 -1.65676039e-09] [ 1.46846966e-27 1.13893567e-26 3.96685620e-09] [ 1.46846966e-27 1.13893567e-26 3.96685620e-09] [ 1.46846966e-27 1.13893567e-26 3.96685620e-09] [-2.33762063e-27 -1.81397606e-26 -6.31766205e-09] [-2.33762063e-27 -1.81397606e-26 -6.31766205e-09] [-2.33762063e-27 -1.81397606e-26 -6.31766205e-09] [ 1.10959210e-27 8.60592530e-27 2.99740091e-09] [ 1.10959210e-27 8.60592530e-27 2.99740091e-09] [ 1.10959210e-27 8.60592530e-27 2.99740091e-09]] stress = [ 4.17042565e-12 4.17042565e-12 6.06051302e-11 -6.25048961e-27 1.08028650e-26 2.00008647e-27] energy per atom = -6.337594632028316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0