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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 12:42:11 -266.135811 0.211089 BFGS: 1 12:42:11 -266.140171 0.180915 BFGS: 2 12:42:11 -266.142282 0.170973 BFGS: 3 12:42:11 -266.147475 0.149421 BFGS: 4 12:42:11 -266.152578 0.179238 BFGS: 5 12:42:11 -266.159765 0.169232 BFGS: 6 12:42:12 -266.167292 0.114297 BFGS: 7 12:42:12 -266.174201 0.136747 BFGS: 8 12:42:12 -266.177734 0.083342 BFGS: 9 12:42:12 -266.178658 0.040276 BFGS: 10 12:42:12 -266.178791 0.018813 BFGS: 11 12:42:12 -266.178821 0.010593 BFGS: 12 12:42:12 -266.178841 0.009100 BFGS: 13 12:42:12 -266.178856 0.008498 BFGS: 14 12:42:12 -266.178867 0.007715 BFGS: 15 12:42:13 -266.178875 0.007503 BFGS: 16 12:42:13 -266.178881 0.007287 BFGS: 17 12:42:13 -266.178889 0.007826 BFGS: 18 12:42:13 -266.178899 0.009327 BFGS: 19 12:42:13 -266.178911 0.009705 BFGS: 20 12:42:13 -266.178924 0.009378 BFGS: 21 12:42:13 -266.178936 0.007478 BFGS: 22 12:42:13 -266.178946 0.006062 BFGS: 23 12:42:14 -266.178955 0.006631 BFGS: 24 12:42:14 -266.178962 0.005053 BFGS: 25 12:42:14 -266.178967 0.004032 BFGS: 26 12:42:14 -266.178970 0.003197 BFGS: 27 12:42:14 -266.178971 0.002292 BFGS: 28 12:42:14 -266.178973 0.002040 BFGS: 29 12:42:14 -266.178973 0.001661 BFGS: 30 12:42:14 -266.178974 0.000987 BFGS: 31 12:42:14 -266.178974 0.000980 BFGS: 32 12:42:15 -266.178974 0.000776 BFGS: 33 12:42:15 -266.178974 0.000682 BFGS: 34 12:42:15 -266.178974 0.000424 BFGS: 35 12:42:15 -266.178975 0.000305 BFGS: 36 12:42:15 -266.178975 0.000159 BFGS: 37 12:42:15 -266.178975 0.000079 BFGS: 38 12:42:15 -266.178975 0.000071 BFGS: 39 12:42:15 -266.178975 0.000095 BFGS: 40 12:42:16 -266.178975 0.000105 BFGS: 41 12:42:16 -266.178975 0.000103 BFGS: 42 12:42:16 -266.178975 0.000077 BFGS: 43 12:42:16 -266.178975 0.000032 BFGS: 44 12:42:16 -266.178975 0.000008 BFGS: 45 12:42:16 -266.178975 0.000003 BFGS: 46 12:42:16 -266.178975 0.000002 BFGS: 47 12:42:16 -266.178975 0.000004 BFGS: 48 12:42:16 -266.178975 0.000006 BFGS: 49 12:42:16 -266.178975 0.000008 BFGS: 50 12:42:16 -266.178975 0.000008 BFGS: 51 12:42:17 -266.178975 0.000007 BFGS: 52 12:42:17 -266.178975 0.000005 BFGS: 53 12:42:17 -266.178975 0.000004 BFGS: 54 12:42:17 -266.178975 0.000002 BFGS: 55 12:42:17 -266.178975 0.000001 BFGS: 56 12:42:17 -266.178975 0.000000 BFGS: 57 12:42:17 -266.178975 0.000000 BFGS: 58 12:42:17 -266.178975 0.000000 BFGS: 59 12:42:17 -266.178975 0.000000 BFGS: 60 12:42:17 -266.178975 0.000000 BFGS: 61 12:42:17 -266.178975 0.000000 BFGS: 62 12:42:17 -266.178975 0.000000 BFGS: 63 12:42:18 -266.178975 0.000000 BFGS: 64 12:42:18 -266.178975 0.000000 BFGS: 65 12:42:18 -266.178975 0.000000 BFGS: 66 12:42:18 -266.178975 0.000000 BFGS: 67 12:42:18 -266.178975 0.000000 BFGS: 68 12:42:18 -266.178975 0.000000 BFGS: 69 12:42:18 -266.178975 0.000000 BFGS: 70 12:42:18 -266.178975 0.000000 BFGS: 71 12:42:18 -266.178975 0.000000 BFGS: 72 12:42:18 -266.178975 0.000000 Minimization converged after 72 steps. Maximum force component: 9.681663152703965e-09 eV/Angstrom Maximum stress component: 3.2611969566931015e-13 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 = [[7.65016503e-37 1.40808893e-36 3.57144794e-02] [0.00000000e+00 4.95647302e-35 7.50000194e-01] [8.44311583e-36 2.25294228e-36 1.78571622e-01] [1.95110525e-36 0.00000000e+00 8.92857337e-01] [1.56897190e-35 1.57705960e-35 3.21428765e-01] [2.35049755e-35 4.50588457e-35 6.07143051e-01] [3.93549484e-37 4.95647302e-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] [5.80936735e-37 0.00000000e+00 1.93635173e-07] [2.55477932e-36 9.01176913e-36 7.14285908e-01] [9.75552625e-37 0.00000000e+00 5.71428765e-01] [2.38768540e-35 3.60470765e-35 8.57143051e-01] [0.00000000e+00 0.00000000e+00 1.42857337e-01] [2.32731800e-35 2.70353074e-35 4.28571622e-01] [1.16015692e-35 2.02764806e-35 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([[3.0846778118521, -1.1379209032510297e-18, 2.557926239250929e-21], [-1.54233890592605, 2.6714093475541145, 5.1158524785018564e-21], [4.3860834525942754e-20, 1.2661532310217328e-19, 52.89120661945753]]) forces = [[ 7.89515644e-30 1.67033945e-29 7.56441041e-09] [ 8.31206882e-30 1.79069169e-29 8.06715960e-09] [-2.56655971e-30 4.76689814e-30 8.17530148e-10] [-6.84985164e-30 -1.74322958e-29 -7.28201875e-09] [-6.72097159e-30 -1.94017738e-29 -8.10473172e-09] [-4.04805282e-30 -1.77736809e-29 -6.83774941e-09] [ 4.50271958e-30 1.53397545e-29 6.40789838e-09] [ 3.93362129e-30 2.11897817e-29 7.67788565e-09] [-2.41966887e-30 -8.97023451e-31 -9.61591576e-10] [-5.82019650e-30 -1.68014601e-29 -7.01849883e-09] [-2.35449893e-30 -7.08894038e-31 -8.83003997e-10] [ 6.79149576e-30 1.72638369e-29 7.21164817e-09] [ 6.15328260e-30 1.77629968e-29 7.42016300e-09] [-7.85807082e-30 -2.03427739e-29 -8.49781708e-09] [-3.09129115e-30 -8.92378890e-30 -3.72774757e-09] [ 7.12026816e-30 1.93836824e-29 8.09717437e-09] [-1.45763881e-30 7.09356801e-31 -2.90555972e-10] [-2.22056024e-30 -1.49300768e-30 -1.21055295e-09] [-6.19363768e-30 -1.29622943e-29 -6.00163506e-09] [-1.66231217e-30 -5.96944323e-30 -2.49362437e-09] [-1.02964894e-31 -2.97234046e-31 -1.24164019e-10] [ 8.02866587e-30 2.31767620e-29 9.68166315e-09] [ 5.37943784e-30 2.53634946e-29 9.42137692e-09] [-6.21834659e-30 -1.67800591e-29 -7.00955895e-09] [-7.41980028e-30 -1.90775958e-29 -7.96931236e-09] [-4.89363330e-30 -1.17851799e-29 -4.92304065e-09] [ 3.64700371e-30 2.27039107e-29 8.31038500e-09] [-4.02189379e-30 -1.27809686e-29 -5.33901297e-09] [ 4.56884803e-30 7.10116928e-30 3.55325861e-09] [-3.20751965e-30 -1.04300730e-29 -4.35696986e-09] [ 2.42791455e-30 7.00878559e-30 2.92779040e-09] [-5.45123731e-30 -2.06535642e-29 -8.04076737e-09] [-6.48345232e-30 -8.88171952e-30 -4.88392714e-09] [ 7.24235049e-30 1.10724699e-29 5.79907253e-09] [ 9.10863669e-31 8.71739584e-30 3.05465405e-09] [-4.11388338e-30 -1.79637173e-29 -6.91713362e-09] [ 5.78851371e-30 1.06220408e-29 5.02403749e-09] [ 3.25543811e-30 4.48044275e-30 2.45849863e-09] [-4.89830513e-30 -8.05223000e-30 -3.95054661e-09] [-4.08462673e-30 -1.17913017e-29 -4.92559794e-09] [ 5.25290593e-30 9.07587435e-30 4.37815509e-09] [ 1.99820196e-30 1.06855098e-29 3.87679720e-09]] stress = [-3.26119696e-13 -3.26119696e-13 1.87205819e-14 -5.12890855e-30 -1.77670604e-30 -7.95751831e-29] energy per atom = -6.337594632028325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0