element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c 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', 'z39', 'z40', 'z41', 'z42'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_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', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 11:53:19 -260.092444 0.715612 BFGS: 1 11:53:19 -260.114604 0.691164 BFGS: 2 11:53:19 -260.199798 0.628737 BFGS: 3 11:53:19 -260.273152 0.593426 BFGS: 4 11:53:19 -260.342830 0.582856 BFGS: 5 11:53:19 -260.410129 0.644314 BFGS: 6 11:53:20 -260.474750 0.668144 BFGS: 7 11:53:20 -260.535957 0.663566 BFGS: 8 11:53:20 -260.592908 0.636784 BFGS: 9 11:53:20 -260.644783 0.592142 BFGS: 10 11:53:20 -260.690817 0.532699 BFGS: 11 11:53:20 -260.730311 0.460559 BFGS: 12 11:53:20 -260.762621 0.377015 BFGS: 13 11:53:20 -260.787133 0.282464 BFGS: 14 11:53:20 -260.803215 0.175937 BFGS: 15 11:53:20 -260.810106 0.052580 BFGS: 16 11:53:20 -260.810431 0.024267 BFGS: 17 11:53:21 -260.810590 0.010186 BFGS: 18 11:53:21 -260.810659 0.006999 BFGS: 19 11:53:21 -260.810669 0.008211 BFGS: 20 11:53:21 -260.810674 0.008522 BFGS: 21 11:53:21 -260.810682 0.008306 BFGS: 22 11:53:21 -260.810690 0.007405 BFGS: 23 11:53:21 -260.810697 0.006245 BFGS: 24 11:53:21 -260.810702 0.005285 BFGS: 25 11:53:21 -260.810709 0.005423 BFGS: 26 11:53:21 -260.810719 0.005927 BFGS: 27 11:53:21 -260.810729 0.007020 BFGS: 28 11:53:21 -260.810737 0.006347 BFGS: 29 11:53:21 -260.810742 0.004007 BFGS: 30 11:53:21 -260.810746 0.003056 BFGS: 31 11:53:22 -260.810748 0.003887 BFGS: 32 11:53:22 -260.810750 0.003198 BFGS: 33 11:53:22 -260.810751 0.001720 BFGS: 34 11:53:22 -260.810752 0.001294 BFGS: 35 11:53:22 -260.810752 0.001224 BFGS: 36 11:53:22 -260.810752 0.000988 BFGS: 37 11:53:22 -260.810753 0.000583 BFGS: 38 11:53:22 -260.810753 0.000458 BFGS: 39 11:53:22 -260.810753 0.000469 BFGS: 40 11:53:22 -260.810753 0.000323 BFGS: 41 11:53:22 -260.810753 0.000183 BFGS: 42 11:53:22 -260.810753 0.000097 BFGS: 43 11:53:22 -260.810753 0.000069 BFGS: 44 11:53:22 -260.810753 0.000054 BFGS: 45 11:53:22 -260.810753 0.000050 BFGS: 46 11:53:22 -260.810753 0.000083 BFGS: 47 11:53:22 -260.810753 0.000095 BFGS: 48 11:53:22 -260.810753 0.000068 BFGS: 49 11:53:22 -260.810753 0.000029 BFGS: 50 11:53:22 -260.810753 0.000011 BFGS: 51 11:53:22 -260.810753 0.000008 BFGS: 52 11:53:22 -260.810753 0.000007 BFGS: 53 11:53:22 -260.810753 0.000007 BFGS: 54 11:53:22 -260.810753 0.000012 BFGS: 55 11:53:22 -260.810753 0.000019 BFGS: 56 11:53:22 -260.810753 0.000025 BFGS: 57 11:53:22 -260.810753 0.000022 BFGS: 58 11:53:22 -260.810753 0.000012 BFGS: 59 11:53:23 -260.810753 0.000004 BFGS: 60 11:53:23 -260.810753 0.000002 BFGS: 61 11:53:23 -260.810753 0.000001 BFGS: 62 11:53:23 -260.810753 0.000000 BFGS: 63 11:53:23 -260.810753 0.000000 BFGS: 64 11:53:23 -260.810753 0.000000 BFGS: 65 11:53:23 -260.810753 0.000000 BFGS: 66 11:53:23 -260.810753 0.000000 BFGS: 67 11:53:23 -260.810753 0.000000 BFGS: 68 11:53:23 -260.810753 0.000000 BFGS: 69 11:53:23 -260.810753 0.000000 Minimization converged after 69 steps. Maximum force component: 8.313538024662392e-09 eV/Angstrom Maximum stress component: 1.0788013488485305e-10 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', '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 0.00000000e+00 3.57144794e-02] [6.20073200e-36 0.00000000e+00 7.50000194e-01] [0.00000000e+00 5.55421464e-36 1.78571622e-01] [0.00000000e+00 2.25694919e-36 8.92857337e-01] [0.00000000e+00 6.28107728e-36 3.21428765e-01] [0.00000000e+00 6.00555216e-36 6.07143051e-01] [0.00000000e+00 2.78984299e-35 4.64285908e-01] [3.33333333e-01 6.66666667e-01 7.02381146e-01] [3.33333333e-01 6.66666667e-01 9.40476384e-01] [3.33333333e-01 6.66666667e-01 8.45238289e-01] [3.33333333e-01 6.66666667e-01 5.11904956e-01] [3.33333333e-01 6.66666667e-01 4.16666860e-01] [3.33333333e-01 6.66666667e-01 2.26190670e-01] [3.33333333e-01 6.66666667e-01 1.30952575e-01] [6.66666667e-01 3.33333333e-01 8.33335270e-02] [6.66666667e-01 3.33333333e-01 9.88095432e-01] [6.66666667e-01 3.33333333e-01 7.97619241e-01] [6.66666667e-01 3.33333333e-01 6.54762098e-01] [6.66666667e-01 3.33333333e-01 5.59524003e-01] [6.66666667e-01 3.33333333e-01 3.69047813e-01] [6.66666667e-01 3.33333333e-01 2.73809717e-01] [0.00000000e+00 3.88470271e-36 1.93660046e-07] [6.86756174e-36 0.00000000e+00 7.14285908e-01] [0.00000000e+00 4.20753321e-36 5.71428765e-01] [0.00000000e+00 2.91430818e-36 8.57143051e-01] [0.00000000e+00 2.43364071e-37 1.42857337e-01] [0.00000000e+00 2.67326937e-36 4.28571622e-01] [0.00000000e+00 3.00920337e-36 2.85714479e-01] [3.33333333e-01 6.66666667e-01 6.66666860e-01] [3.33333333e-01 6.66666667e-01 8.09524003e-01] [3.33333333e-01 6.66666667e-01 4.76190670e-01] [3.33333333e-01 6.66666667e-01 9.52382889e-02] [3.33333333e-01 6.66666667e-01 9.04762098e-01] [3.33333333e-01 6.66666667e-01 1.90476384e-01] [3.33333333e-01 6.66666667e-01 3.80952575e-01] [6.66666667e-01 3.33333333e-01 3.33333527e-01] [6.66666667e-01 3.33333333e-01 2.38095432e-01] [6.66666667e-01 3.33333333e-01 4.76192413e-02] [6.66666667e-01 3.33333333e-01 5.23809717e-01] [6.66666667e-01 3.33333333e-01 6.19047813e-01] [6.66666667e-01 3.33333333e-01 7.61904956e-01] [6.66666667e-01 3.33333333e-01 9.52381146e-01]] cellpar = Cell([[3.0456010328621956, 3.205093510688656e-18, 2.385277805510548e-30], [-1.5228005164310978, 2.6375678642507836, 4.770555649463144e-30], [4.090097472416811e-29, 1.1807094344840486e-28, 52.221179434737806]]) forces = [[-1.60170372e-30 1.38711612e-30 2.28133740e-09] [ 2.40255559e-30 -2.77423222e-30 2.78234577e-09] [ 9.69355216e-40 2.79828747e-39 1.23764465e-09] [ 4.46326306e-40 1.28843306e-39 5.69856495e-10] [ 1.60170372e-30 -1.38711613e-30 -4.41743842e-09] [ 1.20127779e-30 -1.38711612e-30 -3.53594121e-09] [ 5.59409935e-39 1.61487738e-38 7.14238396e-09] [ 3.20340746e-30 -2.77423222e-30 6.11209910e-09] [ 2.93068372e-39 8.46015514e-39 3.74181205e-09] [-4.57597804e-39 -1.32097107e-38 -5.84247617e-09] [ 1.28731835e-39 3.71616798e-39 1.64361078e-09] [-2.15723508e-39 -6.22740126e-39 -2.75429525e-09] [ 3.91869766e-39 1.13123057e-38 5.00327962e-09] [ 1.16732822e-40 3.36978630e-40 1.49041085e-10] [-6.51137742e-39 -1.87967275e-38 -8.31353802e-09] [ 1.60170373e-30 -1.38711611e-30 2.94260204e-09] [-1.02482016e-39 -2.95840097e-39 -1.30846069e-09] [ 1.40149076e-30 -1.38711612e-30 -3.22195436e-09] [-3.34698665e-40 -9.66191818e-40 -4.27333557e-10] [-1.96884293e-39 -5.68355995e-39 -2.51376160e-09] [ 2.35333438e-39 6.79349117e-39 3.00466915e-09] [ 3.42507851e-39 9.88734996e-39 4.37304100e-09] [-1.20127779e-30 1.38711613e-30 5.60304611e-09] [ 1.20127779e-30 -1.38711612e-30 -2.47250651e-10] [-4.23718951e-39 -1.22317125e-38 -5.40992079e-09] [ 2.28294368e-39 6.59029073e-39 2.91479635e-09] [ 9.35960488e-40 2.70188519e-39 1.19500723e-09] [ 1.20127779e-30 -1.38711612e-30 -3.26482973e-09] [-4.00425930e-31 4.54021116e-39 2.00807392e-09] [-2.85310660e-39 -8.23620929e-39 -3.64276384e-09] [ 5.18291511e-39 1.49617871e-38 6.61739584e-09] [-5.34623066e-39 -1.54332385e-38 -6.82591240e-09] [ 2.40255559e-30 -2.77423222e-30 3.95974112e-09] [-1.06614872e-40 -3.07770625e-40 -1.36122780e-10] [-2.91578021e-39 -8.41713243e-39 -3.72278369e-09] [-1.20127780e-30 1.38711611e-30 -3.76227806e-09] [ 5.79364050e-39 1.67247995e-38 7.39715232e-09] [-3.34905724e-39 -9.66789548e-39 -4.27597925e-09] [-1.48966631e-39 -4.30029621e-39 -1.90196278e-09] [ 1.40149075e-30 -1.38711613e-30 -6.87695478e-09] [-5.06609119e-41 -1.46245455e-40 -6.46823844e-11] [ 1.40017707e-39 4.04196302e-39 1.78770551e-09]] stress = [ 9.16791880e-11 9.16791880e-11 1.07880135e-10 -3.84612125e-33 -9.67165075e-36 -3.65231673e-27] energy per atom = -6.20977982642372 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0