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 15:54:28 58.191558 83.8312 BFGS: 1 15:54:28 50.135848 77.3572 BFGS: 2 15:54:28 42.700378 71.3247 BFGS: 3 15:54:28 35.504620 65.3630 BFGS: 4 15:54:28 28.324672 59.2527 BFGS: 5 15:54:28 21.228737 53.0679 BFGS: 6 15:54:28 14.319596 46.9179 BFGS: 7 15:54:28 7.707288 40.9197 BFGS: 8 15:54:28 1.494289 35.1817 BFGS: 9 15:54:28 -4.233055 29.7948 BFGS: 10 15:54:28 -9.408654 24.8282 BFGS: 11 15:54:28 -13.987950 21.2773 BFGS: 12 15:54:28 -17.947584 18.7749 BFGS: 13 15:54:28 -21.094787 16.1682 BFGS: 14 15:54:28 -23.502490 13.6880 BFGS: 15 15:54:28 -25.362437 11.3719 BFGS: 16 15:54:28 -26.799114 9.2318 BFGS: 17 15:54:28 -27.897631 7.2688 BFGS: 18 15:54:28 -28.718824 5.4799 BFGS: 19 15:54:28 -29.307894 3.8596 BFGS: 20 15:54:28 -29.699586 2.4017 BFGS: 21 15:54:28 -29.921388 1.0989 BFGS: 22 15:54:28 -29.994489 0.2078 BFGS: 23 15:54:28 -29.995540 0.1347 BFGS: 24 15:54:28 -29.995563 0.1287 BFGS: 25 15:54:28 -29.995617 0.1245 BFGS: 26 15:54:28 -29.995761 0.1476 BFGS: 27 15:54:28 -29.996121 0.1811 BFGS: 28 15:54:28 -29.996992 0.2239 BFGS: 29 15:54:28 -29.998575 0.2525 BFGS: 30 15:54:28 -30.000197 0.2481 BFGS: 31 15:54:28 -30.001851 0.2224 BFGS: 32 15:54:28 -30.003414 0.1805 BFGS: 33 15:54:28 -30.004722 0.1248 BFGS: 34 15:54:28 -30.005571 0.0554 BFGS: 35 15:54:28 -30.005749 0.0071 BFGS: 36 15:54:28 -30.005755 0.0030 BFGS: 37 15:54:28 -30.005756 0.0002 BFGS: 38 15:54:28 -30.005756 0.0000 BFGS: 39 15:54:28 -30.005756 0.0000 BFGS: 40 15:54:28 -30.005756 0.0000 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