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 11:41:06 -260.092444 0.715612 BFGS: 1 11:41:07 -260.114604 0.691164 BFGS: 2 11:41:07 -260.199798 0.628737 BFGS: 3 11:41:07 -260.273152 0.593426 BFGS: 4 11:41:07 -260.342830 0.582856 BFGS: 5 11:41:07 -260.410129 0.644314 BFGS: 6 11:41:07 -260.474750 0.668144 BFGS: 7 11:41:07 -260.535957 0.663566 BFGS: 8 11:41:07 -260.592908 0.636784 BFGS: 9 11:41:07 -260.644783 0.592142 BFGS: 10 11:41:07 -260.690817 0.532699 BFGS: 11 11:41:07 -260.730311 0.460559 BFGS: 12 11:41:07 -260.762621 0.377015 BFGS: 13 11:41:07 -260.787133 0.282464 BFGS: 14 11:41:07 -260.803215 0.175937 BFGS: 15 11:41:08 -260.810106 0.052580 BFGS: 16 11:41:08 -260.810431 0.024267 BFGS: 17 11:41:08 -260.810590 0.010186 BFGS: 18 11:41:08 -260.810659 0.006999 BFGS: 19 11:41:08 -260.810669 0.008211 BFGS: 20 11:41:08 -260.810674 0.008522 BFGS: 21 11:41:08 -260.810682 0.008306 BFGS: 22 11:41:08 -260.810690 0.007405 BFGS: 23 11:41:08 -260.810697 0.006245 BFGS: 24 11:41:08 -260.810702 0.005285 BFGS: 25 11:41:08 -260.810709 0.005423 BFGS: 26 11:41:08 -260.810719 0.005927 BFGS: 27 11:41:08 -260.810729 0.007020 BFGS: 28 11:41:08 -260.810737 0.006347 BFGS: 29 11:41:08 -260.810742 0.004007 BFGS: 30 11:41:08 -260.810746 0.003056 BFGS: 31 11:41:08 -260.810748 0.003887 BFGS: 32 11:41:08 -260.810750 0.003198 BFGS: 33 11:41:08 -260.810751 0.001720 BFGS: 34 11:41:08 -260.810752 0.001294 BFGS: 35 11:41:09 -260.810752 0.001224 BFGS: 36 11:41:09 -260.810752 0.000988 BFGS: 37 11:41:09 -260.810753 0.000583 BFGS: 38 11:41:09 -260.810753 0.000458 BFGS: 39 11:41:09 -260.810753 0.000469 BFGS: 40 11:41:09 -260.810753 0.000323 BFGS: 41 11:41:09 -260.810753 0.000183 BFGS: 42 11:41:09 -260.810753 0.000097 BFGS: 43 11:41:09 -260.810753 0.000069 BFGS: 44 11:41:09 -260.810753 0.000054 BFGS: 45 11:41:09 -260.810753 0.000050 BFGS: 46 11:41:09 -260.810753 0.000083 BFGS: 47 11:41:09 -260.810753 0.000095 BFGS: 48 11:41:09 -260.810753 0.000068 BFGS: 49 11:41:09 -260.810753 0.000029 BFGS: 50 11:41:09 -260.810753 0.000011 BFGS: 51 11:41:09 -260.810753 0.000008 BFGS: 52 11:41:09 -260.810753 0.000007 BFGS: 53 11:41:09 -260.810753 0.000007 BFGS: 54 11:41:10 -260.810753 0.000012 BFGS: 55 11:41:10 -260.810753 0.000019 BFGS: 56 11:41:10 -260.810753 0.000025 BFGS: 57 11:41:10 -260.810753 0.000022 BFGS: 58 11:41:10 -260.810753 0.000012 BFGS: 59 11:41:10 -260.810753 0.000004 BFGS: 60 11:41:10 -260.810753 0.000002 BFGS: 61 11:41:10 -260.810753 0.000001 BFGS: 62 11:41:10 -260.810753 0.000000 BFGS: 63 11:41:10 -260.810753 0.000000 BFGS: 64 11:41:10 -260.810753 0.000000 BFGS: 65 11:41:10 -260.810753 0.000000 BFGS: 66 11:41:10 -260.810753 0.000000 BFGS: 67 11:41:10 -260.810753 0.000000 BFGS: 68 11:41:10 -260.810753 0.000000 BFGS: 69 11:41:10 -260.810753 0.000000 Minimization converged after 69 steps. Maximum force component: 8.313752741795353e-09 eV/Angstrom Maximum stress component: 1.0788461397616601e-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] [0.00000000e+00 0.00000000e+00 7.50000194e-01] [0.00000000e+00 0.00000000e+00 1.78571622e-01] [0.00000000e+00 0.00000000e+00 8.92857337e-01] [0.00000000e+00 0.00000000e+00 3.21428765e-01] [2.06161377e-32 1.86929054e-31 6.07143051e-01] [0.00000000e+00 0.00000000e+00 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 7.13077751e-37 1.93660059e-07] [0.00000000e+00 0.00000000e+00 7.14285908e-01] [0.00000000e+00 3.73858108e-32 5.71428765e-01] [0.00000000e+00 0.00000000e+00 8.57143051e-01] [0.00000000e+00 0.00000000e+00 1.42857337e-01] [0.00000000e+00 0.00000000e+00 4.28571622e-01] [0.00000000e+00 0.00000000e+00 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, 1.4970473648776415e-18, -1.7229749736449488e-17], [-1.5228005164310978, 2.6375678642507867, -5.509208104551865e-17], [-2.957963576703605e-16, -1.2627829778269497e-15, 52.22117943473781]]) forces = [[-1.29212916e-26 -5.51622312e-26 2.28118119e-09] [-1.57593155e-26 -6.72780269e-26 2.78221830e-09] [-7.01163129e-27 -2.99333255e-26 1.23786398e-09] [-3.22528266e-27 -1.37854904e-26 5.69971015e-10] [ 2.50199448e-26 1.06812540e-25 -4.41713020e-09] [ 2.00313212e-26 8.55156283e-26 -3.53641683e-09] [-4.04555054e-26 -1.72708427e-25 7.14219142e-09] [-3.46173658e-26 -1.47784850e-25 6.11150078e-09] [-2.11951105e-26 -9.04839566e-26 3.74187728e-09] [ 3.30933885e-26 1.41278845e-25 -5.84245118e-09] [-9.31010122e-27 -3.97457137e-26 1.64364589e-09] [ 1.56010266e-26 6.66022765e-26 -2.75427330e-09] [-2.83427781e-26 -1.20998034e-25 5.00375770e-09] [-8.44812292e-28 -3.60658458e-27 1.49146848e-10] [ 4.70915787e-26 2.01038459e-25 -8.31375274e-09] [-1.66662753e-26 -7.11499255e-26 2.94233696e-09] [ 7.41237620e-27 3.16441438e-26 -1.30861323e-09] [ 1.82534750e-26 7.79258330e-26 -3.22254812e-09] [ 2.41869054e-27 1.03256216e-26 -4.27006180e-10] [ 1.42404710e-26 6.07939345e-26 -2.51407488e-09] [-1.70208179e-26 -7.26635015e-26 3.00492944e-09] [-2.47724923e-26 -1.05756142e-25 4.37344387e-09] [-3.17384240e-26 -1.35494371e-25 5.60323983e-09] [ 1.40253811e-27 5.98756949e-27 -2.47610196e-10] [ 3.06474780e-26 1.30820569e-25 -5.41007393e-09] [-1.65112974e-26 -7.04883096e-26 2.91497647e-09] [-6.76958166e-27 -2.88999924e-26 1.19513148e-09] [ 1.84922121e-26 7.89450245e-26 -3.26469581e-09] [-1.13757150e-26 -4.85640168e-26 2.00831836e-09] [ 2.06365229e-26 8.80992924e-26 -3.64326178e-09] [-3.74835375e-26 -1.60020811e-25 6.61750724e-09] [ 3.86645527e-26 1.65062678e-25 -6.82600881e-09] [-2.24285049e-26 -9.57494352e-26 3.95962610e-09] [ 7.70207623e-28 3.28809010e-27 -1.35975814e-10] [ 2.10871369e-26 9.00230067e-26 -3.72281514e-09] [ 2.13106472e-26 9.09771938e-26 -3.76227463e-09] [-4.19020479e-26 -1.78883855e-25 7.39757035e-09] [ 2.42209721e-26 1.03401649e-25 -4.27607608e-09] [ 1.07723203e-26 4.59880669e-26 -1.90179242e-09] [ 3.89512948e-26 1.66286808e-25 -6.87663151e-09] [ 3.67994716e-28 1.57100468e-27 -6.49673926e-11] [-1.01279172e-26 -4.32370484e-26 1.78802669e-09]] stress = [ 9.16817354e-11 9.16817354e-11 1.07884614e-10 7.33382857e-26 -1.17542649e-25 -2.68512982e-26] energy per atom = -6.209779826423732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0