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_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', '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 11:49:03 -243.226954 0.994411 BFGS: 1 11:49:03 -243.268975 0.960857 BFGS: 2 11:49:03 -243.392856 0.879848 BFGS: 3 11:49:03 -243.503920 0.839009 BFGS: 4 11:49:03 -243.609493 0.795994 BFGS: 5 11:49:03 -243.711215 0.750131 BFGS: 6 11:49:03 -243.809155 0.702135 BFGS: 7 11:49:03 -243.902851 0.659808 BFGS: 8 11:49:03 -243.991653 0.652129 BFGS: 9 11:49:03 -244.074870 0.629097 BFGS: 10 11:49:03 -244.151845 0.593895 BFGS: 11 11:49:03 -244.221977 0.548916 BFGS: 12 11:49:03 -244.284736 0.495955 BFGS: 13 11:49:03 -244.339659 0.436353 BFGS: 14 11:49:03 -244.386341 0.371096 BFGS: 15 11:49:03 -244.424425 0.302569 BFGS: 16 11:49:03 -244.453590 0.229264 BFGS: 17 11:49:03 -244.473535 0.150827 BFGS: 18 11:49:03 -244.483964 0.066292 BFGS: 19 11:49:03 -244.485536 0.014095 BFGS: 20 11:49:03 -244.485554 0.010540 BFGS: 21 11:49:03 -244.485586 0.012042 BFGS: 22 11:49:03 -244.485592 0.012012 BFGS: 23 11:49:04 -244.485625 0.010156 BFGS: 24 11:49:04 -244.485638 0.008384 BFGS: 25 11:49:04 -244.485650 0.006248 BFGS: 26 11:49:04 -244.485664 0.007947 BFGS: 27 11:49:04 -244.485686 0.009589 BFGS: 28 11:49:04 -244.485705 0.008138 BFGS: 29 11:49:04 -244.485714 0.004743 BFGS: 30 11:49:04 -244.485717 0.003716 BFGS: 31 11:49:04 -244.485718 0.002615 BFGS: 32 11:49:04 -244.485720 0.002266 BFGS: 33 11:49:04 -244.485721 0.002130 BFGS: 34 11:49:04 -244.485721 0.001744 BFGS: 35 11:49:04 -244.485722 0.001305 BFGS: 36 11:49:04 -244.485722 0.000550 BFGS: 37 11:49:04 -244.485722 0.000323 BFGS: 38 11:49:04 -244.485722 0.000306 BFGS: 39 11:49:04 -244.485722 0.000222 BFGS: 40 11:49:04 -244.485722 0.000247 BFGS: 41 11:49:04 -244.485722 0.000205 BFGS: 42 11:49:04 -244.485722 0.000199 BFGS: 43 11:49:04 -244.485722 0.000200 BFGS: 44 11:49:04 -244.485722 0.000118 BFGS: 45 11:49:04 -244.485722 0.000112 BFGS: 46 11:49:04 -244.485722 0.000073 BFGS: 47 11:49:04 -244.485722 0.000033 BFGS: 48 11:49:04 -244.485722 0.000020 BFGS: 49 11:49:04 -244.485722 0.000019 BFGS: 50 11:49:04 -244.485722 0.000017 BFGS: 51 11:49:04 -244.485722 0.000023 BFGS: 52 11:49:04 -244.485722 0.000034 BFGS: 53 11:49:04 -244.485722 0.000043 BFGS: 54 11:49:04 -244.485722 0.000046 BFGS: 55 11:49:04 -244.485722 0.000027 BFGS: 56 11:49:04 -244.485722 0.000008 BFGS: 57 11:49:04 -244.485722 0.000002 BFGS: 58 11:49:04 -244.485722 0.000001 BFGS: 59 11:49:04 -244.485722 0.000000 BFGS: 60 11:49:04 -244.485722 0.000000 BFGS: 61 11:49:04 -244.485722 0.000000 BFGS: 62 11:49:04 -244.485722 0.000000 BFGS: 63 11:49:04 -244.485722 0.000000 BFGS: 64 11:49:04 -244.485722 0.000000 BFGS: 65 11:49:04 -244.485722 0.000000 BFGS: 66 11:49:04 -244.485722 0.000000 BFGS: 67 11:49:04 -244.485722 0.000000 BFGS: 68 11:49:04 -244.485722 0.000000 BFGS: 69 11:49:04 -244.485722 0.000000 BFGS: 70 11:49:04 -244.485722 0.000000 BFGS: 71 11:49:04 -244.485722 0.000000 BFGS: 72 11:49:04 -244.485722 0.000000 BFGS: 73 11:49:04 -244.485722 0.000000 BFGS: 74 11:49:04 -244.485722 0.000000 BFGS: 75 11:49:05 -244.485722 0.000000 BFGS: 76 11:49:05 -244.485722 0.000000 BFGS: 77 11:49:05 -244.485722 0.000000 BFGS: 78 11:49:05 -244.485722 0.000000 Minimization converged after 78 steps. Maximum force component: 9.808363746199868e-09 eV/Angstrom Maximum stress component: 2.3450080364246347e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.26555710e-56 5.83571356e-56 3.94763158e-02] [4.45470607e-35 0.00000000e+00 1.44739474e-01] [4.20294036e-36 0.00000000e+00 2.50002632e-01] [2.72567753e-36 0.00000000e+00 4.60528947e-01] [0.00000000e+00 9.50338060e-36 6.18423684e-01] [2.45335551e-36 0.00000000e+00 9.34213158e-01] [2.43272164e-36 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] [1.42369461e-36 0.00000000e+00 2.10528947e-01] [2.21537829e-36 0.00000000e+00 8.94739474e-01] [1.50193725e-36 0.00000000e+00 4.21055263e-01] [0.00000000e+00 7.02347352e-37 7.89476316e-01] [0.00000000e+00 1.94477352e-36 1.05265790e-01] [1.22992027e-36 0.00000000e+00 2.63160045e-06] [1.99974998e-36 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([[3.026129207280339, 7.856703522278389e-18, -7.141282277806494e-41], [-1.5130646036401696, 2.6207047686388405, 1.1934994173824127e-39], [-1.1079776023411925e-39, -2.19136663330619e-39, 46.94565887228234]]) forces = [[-1.53916857e-49 -3.04417946e-49 6.52154725e-09] [ 1.87241005e-49 3.70326701e-49 -7.93351086e-09] [-5.91278363e-50 -1.16943490e-49 2.50528100e-09] [-8.67425258e-50 -1.71560035e-49 3.67533154e-09] [ 1.22029324e-49 2.41350536e-49 -5.17045380e-09] [ 1.05411323e-50 2.08483326e-50 -4.46633938e-10] [ 1.51575433e-49 2.99787058e-49 -6.42233972e-09] [ 3.18292670e-30 -2.75649538e-30 2.20914217e-09] [-2.08333514e-49 -4.12043628e-49 8.82721279e-09] [-8.97872410e-50 -1.77581897e-49 3.80433790e-09] [ 1.00056512e-49 1.97892540e-49 -4.23945291e-09] [ 1.39593031e-50 2.76088172e-50 -5.91463836e-10] [ 2.75314341e-50 5.44518824e-50 -1.16652296e-09] [ 2.21731011e-49 4.38541300e-49 -9.39487257e-09] [-2.13878584e-49 -4.23010710e-49 9.06216066e-09] [-1.43954330e-50 -2.84713983e-50 6.09942916e-10] [ 1.85111744e-50 3.66115432e-50 -7.84329282e-10] [ 3.18292670e-30 -2.75649538e-30 2.23057793e-09] [ 3.90764374e-50 7.72856787e-50 -1.65569150e-09] [-4.38122236e-50 -8.66521532e-50 1.85634953e-09] [ 1.55671057e-49 3.07887416e-49 -6.59587372e-09] [-3.91858503e-50 -7.75020764e-50 1.66032739e-09] [ 2.97873623e-50 5.89136746e-50 -1.26210796e-09] [ 1.41433322e-49 2.79727914e-49 -5.99261257e-09] [ 3.97865838e-31 6.07622862e-49 9.11230770e-09] [ 1.36349220e-49 2.69672537e-49 -5.77719618e-09] [ 7.01773776e-50 1.38797358e-49 -2.97345652e-09] [-1.16357242e-49 -2.30132248e-49 4.93012436e-09] [ 4.81034142e-50 9.51393029e-50 -2.03816979e-09] [-1.85696817e-49 -3.67272594e-49 7.86808270e-09] [-3.25168848e-50 -6.43121450e-50 1.37775942e-09] [ 1.49398257e-49 2.95481022e-49 -6.33009149e-09] [-5.01280618e-50 -9.91436666e-50 2.12395529e-09] [ 5.20773387e-50 1.02998961e-49 -2.20654729e-09] [ 2.98399378e-31 -3.44561923e-31 2.97341987e-09] [-6.60760179e-50 -1.30685657e-49 2.79967952e-09] [-1.56763584e-49 -3.10048224e-49 6.64216473e-09] [ 2.31489931e-49 4.57842569e-49 -9.80836375e-09]] stress = [-6.64511605e-13 -6.64511605e-13 -2.34500804e-11 -1.27345058e-46 -4.41177691e-47 1.91292728e-28] energy per atom = -6.433834787534019 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0