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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 16:47:51 58.191558 83.831226 BFGS: 1 16:47:51 50.135848 77.357158 BFGS: 2 16:47:51 42.700378 71.324720 BFGS: 3 16:47:51 35.504620 65.362971 BFGS: 4 16:47:51 28.324672 59.252703 BFGS: 5 16:47:51 21.228737 53.067867 BFGS: 6 16:47:51 14.319596 46.917940 BFGS: 7 16:47:51 7.707288 40.919736 BFGS: 8 16:47:51 1.494289 35.181701 BFGS: 9 16:47:51 -4.233055 29.794781 BFGS: 10 16:47:51 -9.408654 24.828166 BFGS: 11 16:47:51 -13.987950 21.277340 BFGS: 12 16:47:51 -17.947584 18.774930 BFGS: 13 16:47:51 -21.094787 16.168184 BFGS: 14 16:47:51 -23.502490 13.687989 BFGS: 15 16:47:51 -25.362437 11.371895 BFGS: 16 16:47:51 -26.799114 9.231757 BFGS: 17 16:47:51 -27.897631 7.268836 BFGS: 18 16:47:51 -28.718824 5.479872 BFGS: 19 16:47:51 -29.307894 3.859586 BFGS: 20 16:47:51 -29.699586 2.401661 BFGS: 21 16:47:51 -29.921388 1.098935 BFGS: 22 16:47:51 -29.994489 0.207798 BFGS: 23 16:47:51 -29.995540 0.134742 BFGS: 24 16:47:51 -29.995563 0.128748 BFGS: 25 16:47:51 -29.995617 0.124465 BFGS: 26 16:47:51 -29.995761 0.147619 BFGS: 27 16:47:51 -29.996121 0.181129 BFGS: 28 16:47:51 -29.996992 0.223932 BFGS: 29 16:47:51 -29.998575 0.252497 BFGS: 30 16:47:51 -30.000197 0.248106 BFGS: 31 16:47:51 -30.001851 0.222368 BFGS: 32 16:47:51 -30.003414 0.180471 BFGS: 33 16:47:51 -30.004722 0.124843 BFGS: 34 16:47:51 -30.005571 0.055355 BFGS: 35 16:47:51 -30.005749 0.007099 BFGS: 36 16:47:51 -30.005755 0.002960 BFGS: 37 16:47:51 -30.005756 0.000190 BFGS: 38 16:47:51 -30.005756 0.000020 BFGS: 39 16:47:51 -30.005756 0.000000 BFGS: 40 16:47:51 -30.005756 0.000000 Minimization converged after 40 steps. Maximum force component: 4.4950621003181373e-10 eV/Angstrom Maximum stress component: 6.044432670705273e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.45986218e-32 4.72402874e-31 3.10349578e-01] [0.00000000e+00 1.00000000e+00 6.89650422e-01] [6.66666667e-01 3.33333333e-01 6.43682911e-01] [6.66666667e-01 3.33333333e-01 2.29837554e-02] [3.33333333e-01 6.66666667e-01 9.77016245e-01] [3.33333333e-01 6.66666667e-01 3.56317089e-01]] cellpar = Cell([[2.8923345771457036, 2.987470143414402e-17, 2.1921333811629448e-16], [-1.4461672885728518, 2.504835220052301, 6.350112383932476e-16], [1.1238585931581505e-15, 4.751053793258081e-15, 13.135764874875608]]) forces = [[-3.84574557e-26 -1.62581182e-25 -4.49506210e-10] [ 3.84574557e-26 1.62581182e-25 4.49506210e-10] [-3.84574557e-26 -1.62581182e-25 -4.49506210e-10] [ 3.84567586e-26 1.62582061e-25 4.49506210e-10] [-3.84571388e-26 -1.62580963e-25 -4.49506210e-10] [ 3.84569487e-26 1.62582061e-25 4.49506210e-10]] stress = [-6.04443267e-11 -6.04443267e-11 -8.55618593e-12 2.94923716e-26 -2.99077158e-27 -5.84757758e-26] energy per atom = -5.000959407156723 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0