element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c 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', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 12:49:52 -240.834937 0.252785 BFGS: 1 12:49:53 -240.840827 0.228871 BFGS: 2 12:49:53 -240.844424 0.208617 BFGS: 3 12:49:54 -240.847812 0.193018 BFGS: 4 12:49:54 -240.855812 0.204309 BFGS: 5 12:49:54 -240.866472 0.230403 BFGS: 6 12:49:54 -240.877151 0.183741 BFGS: 7 12:49:54 -240.885809 0.098583 BFGS: 8 12:49:54 -240.887962 0.059891 BFGS: 9 12:49:55 -240.888375 0.027452 BFGS: 10 12:49:55 -240.888449 0.013776 BFGS: 11 12:49:55 -240.888486 0.010836 BFGS: 12 12:49:55 -240.888512 0.009604 BFGS: 13 12:49:56 -240.888529 0.009453 BFGS: 14 12:49:56 -240.888540 0.007115 BFGS: 15 12:49:56 -240.888547 0.006997 BFGS: 16 12:49:57 -240.888553 0.006873 BFGS: 17 12:49:57 -240.888560 0.007853 BFGS: 18 12:49:57 -240.888570 0.009559 BFGS: 19 12:49:57 -240.888582 0.008180 BFGS: 20 12:49:58 -240.888593 0.007253 BFGS: 21 12:49:58 -240.888600 0.005345 BFGS: 22 12:49:58 -240.888604 0.003503 BFGS: 23 12:49:58 -240.888607 0.003928 BFGS: 24 12:49:59 -240.888609 0.003753 BFGS: 25 12:49:59 -240.888611 0.003056 BFGS: 26 12:50:00 -240.888612 0.002286 BFGS: 27 12:50:00 -240.888613 0.001213 BFGS: 28 12:50:00 -240.888613 0.001028 BFGS: 29 12:50:00 -240.888613 0.000543 BFGS: 30 12:50:01 -240.888613 0.000362 BFGS: 31 12:50:01 -240.888613 0.000387 BFGS: 32 12:50:02 -240.888613 0.000395 BFGS: 33 12:50:02 -240.888613 0.000447 BFGS: 34 12:50:02 -240.888613 0.000340 BFGS: 35 12:50:02 -240.888613 0.000277 BFGS: 36 12:50:03 -240.888613 0.000207 BFGS: 37 12:50:03 -240.888613 0.000104 BFGS: 38 12:50:03 -240.888613 0.000054 BFGS: 39 12:50:03 -240.888613 0.000018 BFGS: 40 12:50:03 -240.888613 0.000012 BFGS: 41 12:50:04 -240.888613 0.000014 BFGS: 42 12:50:04 -240.888613 0.000021 BFGS: 43 12:50:06 -240.888613 0.000035 BFGS: 44 12:50:06 -240.888613 0.000046 BFGS: 45 12:50:07 -240.888613 0.000040 BFGS: 46 12:50:08 -240.888613 0.000019 BFGS: 47 12:50:08 -240.888613 0.000004 BFGS: 48 12:50:08 -240.888613 0.000001 BFGS: 49 12:50:08 -240.888613 0.000001 BFGS: 50 12:50:09 -240.888613 0.000000 BFGS: 51 12:50:09 -240.888613 0.000000 BFGS: 52 12:50:09 -240.888613 0.000000 BFGS: 53 12:50:09 -240.888613 0.000000 BFGS: 54 12:50:09 -240.888613 0.000000 BFGS: 55 12:50:09 -240.888613 0.000000 BFGS: 56 12:50:10 -240.888613 0.000000 BFGS: 57 12:50:10 -240.888613 0.000000 BFGS: 58 12:50:10 -240.888613 0.000000 BFGS: 59 12:50:10 -240.888613 0.000000 BFGS: 60 12:50:10 -240.888613 0.000000 BFGS: 61 12:50:10 -240.888613 0.000000 BFGS: 62 12:50:10 -240.888613 0.000000 BFGS: 63 12:50:10 -240.888613 0.000000 BFGS: 64 12:50:10 -240.888613 0.000000 BFGS: 65 12:50:10 -240.888613 0.000000 BFGS: 66 12:50:10 -240.888613 0.000000 BFGS: 67 12:50:10 -240.888613 0.000000 BFGS: 68 12:50:10 -240.888613 0.000000 BFGS: 69 12:50:10 -240.888613 0.000000 BFGS: 70 12:50:11 -240.888613 0.000000 BFGS: 71 12:50:11 -240.888613 0.000000 BFGS: 72 12:50:11 -240.888613 0.000000 BFGS: 73 12:50:11 -240.888613 0.000000 BFGS: 74 12:50:11 -240.888613 0.000000 BFGS: 75 12:50:11 -240.888613 0.000000 BFGS: 76 12:50:11 -240.888613 0.000000 BFGS: 77 12:50:11 -240.888613 0.000000 BFGS: 78 12:50:11 -240.888613 0.000000 BFGS: 79 12:50:11 -240.888613 0.000000 Minimization converged after 79 steps. Maximum force component: 9.186935961968956e-09 eV/Angstrom Maximum stress component: 8.72897301178347e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.94763159e-02] [0.00000000e+00 2.64760051e-34 1.44739474e-01] [0.00000000e+00 1.58216649e-35 2.50002632e-01] [0.00000000e+00 4.14364371e-36 4.60528947e-01] [6.09688384e-36 0.00000000e+00 6.18423684e-01] [0.00000000e+00 1.81222808e-36 9.34213158e-01] [0.00000000e+00 0.00000000e+00 8.28950000e-01] [3.33333333e-01 6.66666667e-01 6.71055263e-01] [3.33333333e-01 6.66666667e-01 9.86844737e-01] [3.33333333e-01 6.66666667e-01 7.76318421e-01] [3.33333333e-01 6.66666667e-01 5.65792105e-01] [3.33333333e-01 6.66666667e-01 3.55265790e-01] [3.33333333e-01 6.66666667e-01 1.97371053e-01] [6.66666667e-01 3.33333333e-01 8.81581579e-01] [6.66666667e-01 3.33333333e-01 7.23686842e-01] [6.66666667e-01 3.33333333e-01 5.13160526e-01] [6.66666667e-01 3.33333333e-01 4.07897368e-01] [6.66666667e-01 3.33333333e-01 3.02634211e-01] [6.66666667e-01 3.33333333e-01 9.21078948e-02] [1.12163660e-36 0.00000000e+00 2.10528947e-01] [0.00000000e+00 1.80242443e-37 8.94739474e-01] [0.00000000e+00 1.79872192e-37 4.21055263e-01] [2.07346300e-36 0.00000000e+00 7.89476316e-01] [0.00000000e+00 5.53155803e-36 1.05265790e-01] [6.66968936e-37 0.00000000e+00 2.63165754e-06] [2.23594502e-37 0.00000000e+00 5.78950000e-01] [3.33333333e-01 6.66666667e-01 6.31581579e-01] [3.33333333e-01 6.66666667e-01 9.47371053e-01] [3.33333333e-01 6.66666667e-01 5.26318421e-01] [3.33333333e-01 6.66666667e-01 7.36844737e-01] [3.33333333e-01 6.66666667e-01 3.15792105e-01] [3.33333333e-01 6.66666667e-01 1.57897368e-01] [6.66666667e-01 3.33333333e-01 2.63160526e-01] [6.66666667e-01 3.33333333e-01 3.68423684e-01] [6.66666667e-01 3.33333333e-01 4.73686842e-01] [6.66666667e-01 3.33333333e-01 5.26342106e-02] [6.66666667e-01 3.33333333e-01 6.84213158e-01] [6.66666667e-01 3.33333333e-01 8.42107895e-01]] cellpar = Cell([[3.082510384856507, -1.0881698796404223e-18, -1.1273483498197756e-29], [-1.5412551924282536, 2.669532300715083, -2.2546966993272835e-29], [-1.7490008270487253e-28, -5.048930491575186e-28, 47.820324608334666]]) forces = [[ 2.15654523e-38 6.22540985e-38 -5.89632042e-09] [-2.40647215e-38 -6.94688672e-38 6.57965837e-09] [ 2.00029812e-38 5.77436328e-38 -5.46911721e-09] [ 1.22378310e-38 3.53275751e-38 -3.34600786e-09] [-1.94841503e-38 -5.62458972e-38 5.32726102e-09] [-3.56667013e-39 -1.02960898e-38 9.75181491e-10] [-1.85958379e-38 -5.36815602e-38 5.08438300e-09] [-9.94964850e-40 -2.87221612e-39 2.72038420e-10] [ 3.06741907e-38 8.85487613e-38 -8.38678710e-09] [ 1.75784978e-38 5.07447522e-38 -4.80622683e-09] [-1.24460470e-38 -3.59286430e-38 3.40293726e-09] [-7.56080611e-39 -2.18261672e-38 2.06723860e-09] [-3.16379503e-39 -9.13308957e-39 8.65029354e-10] [-2.98322494e-38 -8.61182861e-38 8.15658763e-09] [ 2.98914770e-38 8.62892614e-38 -8.17278134e-09] [ 1.23879623e-38 3.57609668e-38 -3.38705601e-09] [-9.43356472e-39 -2.72323557e-38 2.57927910e-09] [ 6.56895237e-39 1.89629321e-38 -1.79605081e-09] [-1.14396185e-38 -3.30233340e-38 3.12776449e-09] [ 6.12588396e-39 1.76839038e-38 -1.67490921e-09] [-1.97036381e-38 -5.68795038e-38 5.38727229e-09] [-1.62585788e-39 -4.69344742e-39 4.44534104e-10] [ 2.83480913e-39 8.18338909e-39 -7.75079639e-10] [-2.57126278e-38 -7.42259629e-38 7.03022085e-09] [ 3.04106664e-38 8.77880321e-38 -8.31473557e-09] [-1.99544708e-38 -5.76035954e-38 5.45585374e-09] [-1.72164198e-38 -4.96995231e-38 4.70722925e-09] [ 1.38312611e-38 3.99274117e-38 -3.78167572e-09] [-3.24222924e-30 2.80785289e-30 3.90744381e-11] [ 2.44888510e-38 7.06932235e-38 -6.69562178e-09] [-6.12453494e-39 -1.76800095e-38 1.67454037e-09] [-1.42581457e-38 -4.11597213e-38 3.89839241e-09] [ 2.07349851e-38 5.98567462e-38 -5.66925815e-09] [-1.03840964e-38 -2.99763043e-38 2.83916882e-09] [ 1.58091747e-38 4.56371562e-38 -4.32246716e-09] [ 5.54109797e-39 1.59957720e-38 -1.51501989e-09] [ 1.86217546e-38 5.37563751e-38 -5.09146900e-09] [-3.36006891e-38 -9.69968345e-38 9.18693596e-09]] stress = [-1.25435857e-12 -1.25435857e-12 8.72897301e-12 7.05822754e-36 2.44504174e-36 -7.02567926e-29] energy per atom = -6.339174030311537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0