element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 11:40:00 -230.424159 0.998056 BFGS: 1 11:40:00 -230.466453 0.962484 BFGS: 2 11:40:00 -230.589461 0.877010 BFGS: 3 11:40:00 -230.699084 0.833784 BFGS: 4 11:40:00 -230.803089 0.788318 BFGS: 5 11:40:00 -230.903188 0.739803 BFGS: 6 11:40:00 -230.999409 0.688989 BFGS: 7 11:40:00 -231.091203 0.652385 BFGS: 8 11:40:00 -231.177823 0.641338 BFGS: 9 11:40:00 -231.258485 0.614395 BFGS: 10 11:40:00 -231.332446 0.574762 BFGS: 11 11:40:00 -231.399036 0.524847 BFGS: 12 11:40:00 -231.457669 0.466447 BFGS: 13 11:40:00 -231.507831 0.400883 BFGS: 14 11:40:01 -231.549077 0.329088 BFGS: 15 11:40:01 -231.581009 0.251599 BFGS: 16 11:40:01 -231.603261 0.168478 BFGS: 17 11:40:01 -231.615476 0.079291 BFGS: 18 11:40:01 -231.617859 0.017245 BFGS: 19 11:40:01 -231.617880 0.012612 BFGS: 20 11:40:01 -231.617912 0.012555 BFGS: 21 11:40:01 -231.617916 0.012508 BFGS: 22 11:40:01 -231.617956 0.010242 BFGS: 23 11:40:01 -231.617977 0.011058 BFGS: 24 11:40:01 -231.618002 0.011974 BFGS: 25 11:40:01 -231.618022 0.009867 BFGS: 26 11:40:01 -231.618040 0.007891 BFGS: 27 11:40:01 -231.618048 0.004474 BFGS: 28 11:40:01 -231.618050 0.002539 BFGS: 29 11:40:01 -231.618051 0.002506 BFGS: 30 11:40:01 -231.618052 0.001482 BFGS: 31 11:40:01 -231.618052 0.000538 BFGS: 32 11:40:01 -231.618052 0.000467 BFGS: 33 11:40:01 -231.618052 0.000370 BFGS: 34 11:40:01 -231.618052 0.000160 BFGS: 35 11:40:01 -231.618052 0.000104 BFGS: 36 11:40:01 -231.618052 0.000103 BFGS: 37 11:40:01 -231.618052 0.000110 BFGS: 38 11:40:01 -231.618052 0.000106 BFGS: 39 11:40:01 -231.618052 0.000101 BFGS: 40 11:40:01 -231.618052 0.000070 BFGS: 41 11:40:01 -231.618052 0.000035 BFGS: 42 11:40:01 -231.618052 0.000016 BFGS: 43 11:40:01 -231.618052 0.000012 BFGS: 44 11:40:01 -231.618052 0.000010 BFGS: 45 11:40:01 -231.618052 0.000015 BFGS: 46 11:40:01 -231.618052 0.000021 BFGS: 47 11:40:01 -231.618052 0.000020 BFGS: 48 11:40:01 -231.618052 0.000014 BFGS: 49 11:40:01 -231.618052 0.000010 BFGS: 50 11:40:01 -231.618052 0.000014 BFGS: 51 11:40:01 -231.618052 0.000020 BFGS: 52 11:40:01 -231.618052 0.000020 BFGS: 53 11:40:01 -231.618052 0.000012 BFGS: 54 11:40:01 -231.618052 0.000005 BFGS: 55 11:40:01 -231.618052 0.000001 BFGS: 56 11:40:01 -231.618052 0.000000 BFGS: 57 11:40:01 -231.618052 0.000000 BFGS: 58 11:40:01 -231.618052 0.000000 BFGS: 59 11:40:01 -231.618052 0.000000 BFGS: 60 11:40:01 -231.618052 0.000000 BFGS: 61 11:40:01 -231.618052 0.000000 BFGS: 62 11:40:01 -231.618052 0.000000 BFGS: 63 11:40:01 -231.618052 0.000000 BFGS: 64 11:40:01 -231.618052 0.000000 Minimization converged after 64 steps. Maximum force component: 1.0030192551524488e-08 eV/Angstrom Maximum stress component: 1.177570400859798e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.23260928e-38 0.00000000e+00 9.72222228e-02] [0.00000000e+00 4.31308230e-36 2.08333334e-01] [0.00000000e+00 5.04483136e-36 3.19444445e-01] [5.21341525e-37 0.00000000e+00 4.30555556e-01] [1.70948715e-36 1.05867960e-36 5.41666667e-01] [0.00000000e+00 1.46814287e-36 6.52777778e-01] [0.00000000e+00 8.92552248e-36 7.63888889e-01] [0.00000000e+00 5.83278231e-36 9.86111112e-01] [3.33333333e-01 6.66666667e-01 8.75000001e-01] [3.33333333e-01 6.66666667e-01 4.16666672e-02] [3.33333333e-01 6.66666667e-01 2.63888889e-01] [3.33333333e-01 6.66666667e-01 4.86111112e-01] [3.33333333e-01 6.66666667e-01 7.08333334e-01] [6.66666667e-01 3.33333333e-01 5.97222223e-01] [6.66666667e-01 3.33333333e-01 8.19444445e-01] [6.66666667e-01 3.33333333e-01 3.75000001e-01] [6.66666667e-01 3.33333333e-01 1.52777778e-01] [6.66666667e-01 3.33333333e-01 9.30555556e-01] [2.61818432e-36 0.00000000e+00 9.44444445e-01] [1.48145243e-37 0.00000000e+00 7.22222223e-01] [1.42480160e-36 0.00000000e+00 6.11111112e-01] [1.25189002e-36 0.00000000e+00 5.00000001e-01] [0.00000000e+00 4.32090601e-36 3.88888889e-01] [3.20627402e-37 1.33357505e-36 2.77777778e-01] [1.20028300e-36 0.00000000e+00 1.66666667e-01] [0.00000000e+00 4.25942119e-36 5.55555561e-02] [3.33333333e-01 6.66666667e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 4.44444445e-01] [3.33333333e-01 6.66666667e-01 5.50510526e-10] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-01] [6.66666667e-01 3.33333333e-01 1.11111112e-01] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [6.66666667e-01 3.33333333e-01 5.55555556e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [6.66666667e-01 3.33333333e-01 8.88888889e-01]] cellpar = Cell([[3.026129207281345, 1.207016457624206e-18, -7.480877460562579e-32], [-1.5130646036406725, 2.6207047686397096, -1.4961754921125155e-31], [-1.09966529173632e-30, -3.1744602610122584e-30, 44.47483472148833]]) forces = [[ 1.19359751e-30 -1.37824769e-30 -2.92935275e-09] [ 1.59146335e-30 -1.37824769e-30 4.47706196e-09] [-6.96265216e-31 6.89123846e-31 -7.65360243e-09] [ 7.95731675e-31 -5.92790451e-40 8.30511494e-09] [ 1.03173873e-40 2.97837317e-40 -4.17276147e-09] [ 1.59146335e-30 -1.37824769e-30 2.23194017e-09] [-5.20520109e-42 -1.50261213e-41 2.10519019e-10] [-6.86556307e-41 -1.98191734e-40 2.77670656e-09] [ 1.59146335e-30 -1.37824769e-30 -1.13648045e-09] [-4.40395427e-42 -1.27131209e-41 1.78113413e-10] [ 1.59146335e-30 -1.37824769e-30 5.98300262e-09] [-2.13494673e-41 -6.16306035e-41 8.63457306e-10] [ 1.59146335e-30 -1.37824769e-30 1.41315618e-09] [ 5.75865843e-41 1.66238150e-40 -2.32903033e-09] [ 1.59146335e-30 -1.37824769e-30 -1.96774241e-09] [ 6.96265216e-31 -6.89123845e-31 -4.97728470e-09] [ 4.97332298e-32 2.74496832e-40 -3.84575652e-09] [-1.68680974e-42 -4.86940029e-42 6.82212897e-11] [-2.49521586e-41 -7.20306775e-41 1.00916446e-09] [ 1.98932919e-31 -5.81134159e-41 8.14180792e-10] [ 7.59641230e-43 2.19289534e-42 -3.07229103e-11] [-7.95731675e-31 2.34149381e-40 -3.28048051e-09] [-7.92365328e-41 -2.28736168e-40 3.20464029e-09] [-1.59146335e-30 1.37824769e-30 1.21445951e-10] [-9.94664594e-32 8.66026044e-41 -1.21332012e-09] [ 4.57570727e-41 1.32089291e-40 -1.85059787e-09] [-2.12689532e-40 -6.13981794e-40 8.60200997e-09] [ 1.59146335e-30 -1.37824769e-30 7.56827194e-09] [-8.09337358e-41 -2.33635571e-40 3.27328192e-09] [ 3.97865838e-31 -2.17870916e-40 3.05241590e-09] [ 1.59146335e-30 -1.37824769e-30 -2.16683795e-09] [-6.96265216e-31 6.89123846e-31 -3.28727835e-09] [ 2.48002150e-40 7.15920539e-40 -1.00301926e-08] [ 8.01377269e-41 2.31337691e-40 -3.24108816e-09] [ 8.73523711e-42 2.52164575e-41 -3.53287705e-10] [-7.74167931e-42 -2.23483032e-41 3.13104279e-10]] stress = [ 2.44094386e-12 2.44094386e-12 1.17757040e-11 -6.76806729e-33 1.79448891e-38 -1.32399672e-28] energy per atom = -6.433834787534063 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0