element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 15:54:58 58.191558 83.8312 BFGS: 1 15:54:58 50.135848 77.3572 BFGS: 2 15:54:58 42.700378 71.3247 BFGS: 3 15:54:58 35.504620 65.3630 BFGS: 4 15:54:58 28.324672 59.2527 BFGS: 5 15:54:58 21.228736 53.0679 BFGS: 6 15:54:58 14.319595 46.9179 BFGS: 7 15:54:58 7.707286 40.9197 BFGS: 8 15:54:58 1.494287 35.1817 BFGS: 9 15:54:58 -4.233058 29.7948 BFGS: 10 15:54:58 -9.408657 24.8282 BFGS: 11 15:54:58 -13.987953 21.2773 BFGS: 12 15:54:58 -17.947588 18.7749 BFGS: 13 15:54:58 -21.094790 16.1682 BFGS: 14 15:54:58 -23.502493 13.6880 BFGS: 15 15:54:58 -25.362440 11.3719 BFGS: 16 15:54:58 -26.799116 9.2318 BFGS: 17 15:54:58 -27.897633 7.2688 BFGS: 18 15:54:58 -28.718825 5.4799 BFGS: 19 15:54:58 -29.307895 3.8596 BFGS: 20 15:54:58 -29.699587 2.4017 BFGS: 21 15:54:58 -29.921388 1.0989 BFGS: 22 15:54:58 -29.994489 0.2078 BFGS: 23 15:54:58 -29.995540 0.1347 BFGS: 24 15:54:58 -29.995563 0.1287 BFGS: 25 15:54:58 -29.995617 0.1245 BFGS: 26 15:54:58 -29.995761 0.1476 BFGS: 27 15:54:58 -29.996121 0.1811 BFGS: 28 15:54:58 -29.996992 0.2239 BFGS: 29 15:54:58 -29.998575 0.2525 BFGS: 30 15:54:58 -30.000197 0.2481 BFGS: 31 15:54:58 -30.001851 0.2224 BFGS: 32 15:54:58 -30.003414 0.1805 BFGS: 33 15:54:58 -30.004722 0.1248 BFGS: 34 15:54:58 -30.005571 0.0554 BFGS: 35 15:54:58 -30.005749 0.0071 BFGS: 36 15:54:58 -30.005755 0.0030 BFGS: 37 15:54:58 -30.005756 0.0002 BFGS: 38 15:54:58 -30.005756 0.0000 BFGS: 39 15:54:58 -30.005756 0.0000 BFGS: 40 15:54:58 -30.005756 0.0000 Minimization converged after 40 steps. Maximum force component: 4.4947068289502573e-10 eV/Angstrom Maximum stress component: 6.044229514127658e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.31034958] [0. 1. 0.68965042] [0.66666667 0.33333333 0.64368291] [0.66666667 0.33333333 0.02298376] [0.33333333 0.66666667 0.97701624] [0.33333333 0.66666667 0.35631709]] cellpar = Cell([[2.8923345771457023, -1.4834162694218878e-16, 2.9309828337881953e-16], [-1.4461672885728512, 2.504835220052303, 5.611270214785163e-16], [1.511036711473784e-15, 4.5275211969951164e-15, 13.135763200565073]]) forces = [[-5.16988179e-26 -1.54921642e-25 -4.49470683e-10] [ 5.17010996e-26 1.54922300e-25 4.49470683e-10] [-5.16990714e-26 -1.54922300e-25 -4.49470683e-10] [ 5.17007035e-26 1.54920544e-25 4.49470683e-10] [-5.16985486e-26 -1.54920544e-25 -4.49470683e-10] [ 5.17000221e-26 1.54923288e-25 4.49470683e-10]] stress = [-6.04422951e-11 -6.04422951e-11 -8.55551142e-12 3.04644899e-26 -4.67629912e-27 -2.00178900e-27] energy per atom = -5.0009594071567225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0