element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 14:56:50 -108.539228 11.454245 BFGS: 1 14:56:51 -109.296203 10.332866 BFGS: 2 14:56:51 -109.029610 12.836374 BFGS: 3 14:56:51 -108.867715 15.737908 BFGS: 4 14:56:51 -110.021616 5.763591 BFGS: 5 14:56:51 -108.463589 14.524335 BFGS: 6 14:56:51 -109.759751 8.458984 BFGS: 7 14:56:51 -109.697603 8.394386 BFGS: 8 14:56:51 -110.196310 8.877265 BFGS: 9 14:56:51 -109.784012 7.211802 BFGS: 10 14:56:51 -110.666702 1.564186 BFGS: 11 14:56:51 -110.721886 1.035670 BFGS: 12 14:56:51 -110.787730 1.217064 BFGS: 13 14:56:51 -110.858844 1.448485 BFGS: 14 14:56:51 -110.920568 1.345117 BFGS: 15 14:56:51 -110.970016 1.094329 BFGS: 16 14:56:51 -111.005575 0.776208 BFGS: 17 14:56:51 -111.026685 0.422174 BFGS: 18 14:56:51 -111.033352 0.064376 BFGS: 19 14:56:52 -111.033480 0.054634 BFGS: 20 14:56:52 -111.033857 0.107061 BFGS: 21 14:56:52 -111.034214 0.175886 BFGS: 22 14:56:52 -111.034845 0.211370 BFGS: 23 14:56:52 -111.035289 0.140581 BFGS: 24 14:56:52 -111.035446 0.037335 BFGS: 25 14:56:52 -111.035463 0.005994 BFGS: 26 14:56:52 -111.035464 0.005136 BFGS: 27 14:56:52 -111.035466 0.005069 BFGS: 28 14:56:52 -111.035470 0.005430 BFGS: 29 14:56:52 -111.035475 0.004775 BFGS: 30 14:56:52 -111.035480 0.003326 BFGS: 31 14:56:52 -111.035481 0.001346 BFGS: 32 14:56:52 -111.035481 0.000477 BFGS: 33 14:56:52 -111.035481 0.000416 BFGS: 34 14:56:52 -111.035481 0.000389 BFGS: 35 14:56:53 -111.035481 0.000331 BFGS: 36 14:56:53 -111.035481 0.000551 BFGS: 37 14:56:53 -111.035481 0.000569 BFGS: 38 14:56:53 -111.035481 0.000305 BFGS: 39 14:56:53 -111.035481 0.000063 BFGS: 40 14:56:53 -111.035481 0.000007 BFGS: 41 14:56:53 -111.035481 0.000001 BFGS: 42 14:56:53 -111.035481 0.000000 BFGS: 43 14:56:53 -111.035481 0.000000 BFGS: 44 14:56:53 -111.035481 0.000000 BFGS: 45 14:56:53 -111.035481 0.000000 Minimization converged after 45 steps. Maximum force component: 6.8828651111907374e-09 eV/Angstrom Maximum stress component: 7.052587825098374e-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'] basis = [[5.60860174e-02 1.58894194e-34 1.26787314e-01] [9.43913983e-01 2.99094953e-34 8.73212686e-01] [5.56086017e-01 5.00000000e-01 1.26787314e-01] [4.43913983e-01 5.00000000e-01 8.73212686e-01] [5.59731694e-01 6.16883340e-34 3.46513174e-01] [4.40268306e-01 2.61708084e-34 6.53486826e-01] [5.97316941e-02 5.00000000e-01 3.46513174e-01] [9.40268306e-01 5.00000000e-01 6.53486826e-01] [2.14300642e-01 1.49547476e-34 9.41997686e-01] [7.85699358e-01 1.40200759e-35 5.80023140e-02] [7.14300642e-01 5.00000000e-01 9.41997686e-01] [2.85699358e-01 5.00000000e-01 5.80023140e-02] [7.24102131e-01 7.47737382e-35 4.18115318e-01] [2.75897869e-01 1.49547476e-34 5.81884682e-01] [2.24102131e-01 5.00000000e-01 4.18115318e-01] [7.75897869e-01 5.00000000e-01 5.81884682e-01]] cellpar = Cell([[9.37051403993688, -1.8412053876285796e-20, 0.02085723086495648], [-4.9458139669985194e-21, 2.575676956479499, -7.020386624617977e-19], [0.5268379493296687, -1.155167132421344e-18, 4.261424262792461]]) forces = [[-1.90330274e-09 6.19784030e-28 -2.27824287e-09] [ 1.90330274e-09 -6.19784030e-28 2.27824287e-09] [-1.90330274e-09 6.19784030e-28 -2.27824287e-09] [ 1.90330274e-09 -6.19911021e-28 2.27824287e-09] [-6.21305066e-09 -1.85590077e-27 6.88286511e-09] [ 6.21305066e-09 1.85602776e-27 -6.88286511e-09] [-6.21305066e-09 -1.85615475e-27 6.88286511e-09] [ 6.21305066e-09 1.85615475e-27 -6.88286511e-09] [ 9.56047130e-10 1.98453718e-28 -7.37359174e-10] [-9.56047130e-10 -1.97945755e-28 7.37359174e-10] [ 9.56047130e-10 1.98453718e-28 -7.37359174e-10] [-9.56047130e-10 -1.98453718e-28 7.37359174e-10] [ 1.48160850e-09 -3.40915537e-28 1.25097449e-09] [-1.48160850e-09 3.40915537e-28 -1.25097449e-09] [ 1.48160850e-09 -3.40915537e-28 1.25097449e-09] [-1.48160850e-09 3.40915537e-28 -1.25097449e-09]] stress = [-5.43183741e-11 -1.72826640e-11 2.20549951e-11 1.35903103e-31 7.05258783e-11 -9.97702399e-32] energy per atom = -6.939717591872933 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0