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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== 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 15:20:54 -112.532095 2.770777 BFGS: 1 15:20:54 -112.816127 1.659058 BFGS: 2 15:20:54 -112.895060 0.578685 BFGS: 3 15:20:54 -112.907612 0.578127 BFGS: 4 15:20:54 -112.925449 0.526062 BFGS: 5 15:20:54 -112.955318 0.402478 BFGS: 6 15:20:54 -112.978101 0.379602 BFGS: 7 15:20:54 -112.994783 0.288832 BFGS: 8 15:20:54 -113.002425 0.144210 BFGS: 9 15:20:54 -113.003636 0.131759 BFGS: 10 15:20:54 -113.004299 0.113623 BFGS: 11 15:20:54 -113.004802 0.100763 BFGS: 12 15:20:54 -113.006074 0.091171 BFGS: 13 15:20:54 -113.007650 0.097154 BFGS: 14 15:20:54 -113.009177 0.072049 BFGS: 15 15:20:54 -113.009910 0.039333 BFGS: 16 15:20:54 -113.010136 0.023079 BFGS: 17 15:20:54 -113.010196 0.010066 BFGS: 18 15:20:54 -113.010210 0.003141 BFGS: 19 15:20:54 -113.010212 0.002897 BFGS: 20 15:20:54 -113.010213 0.002959 BFGS: 21 15:20:54 -113.010214 0.003141 BFGS: 22 15:20:54 -113.010216 0.003349 BFGS: 23 15:20:54 -113.010219 0.003127 BFGS: 24 15:20:54 -113.010223 0.002245 BFGS: 25 15:20:54 -113.010225 0.002387 BFGS: 26 15:20:54 -113.010226 0.002042 BFGS: 27 15:20:54 -113.010226 0.001800 BFGS: 28 15:20:54 -113.010226 0.001386 BFGS: 29 15:20:55 -113.010227 0.001324 BFGS: 30 15:20:55 -113.010227 0.001041 BFGS: 31 15:20:55 -113.010228 0.000453 BFGS: 32 15:20:55 -113.010228 0.000169 BFGS: 33 15:20:55 -113.010228 0.000026 BFGS: 34 15:20:55 -113.010228 0.000003 BFGS: 35 15:20:55 -113.010228 0.000001 BFGS: 36 15:20:55 -113.010228 0.000000 BFGS: 37 15:20:55 -113.010228 0.000000 BFGS: 38 15:20:55 -113.010228 0.000000 BFGS: 39 15:20:55 -113.010228 0.000000 Minimization converged after 39 steps. Maximum force component: 5.089356269749601e-09 eV/Angstrom Maximum stress component: 1.514180707578679e-10 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 = [[0.05633498 0. 0.12645912] [0.94366502 0. 0.87354088] [0.55633498 0.5 0.12645912] [0.44366502 0.5 0.87354088] [0.55808348 0. 0.34376166] [0.44191652 0. 0.65623834] [0.05808348 0.5 0.34376166] [0.94191652 0.5 0.65623834] [0.21342291 0. 0.93983951] [0.78657709 0. 0.06016049] [0.71342291 0.5 0.93983951] [0.28657709 0.5 0.06016049] [0.72546109 0. 0.42011264] [0.27453891 0. 0.57988736] [0.22546109 0.5 0.42011264] [0.77453891 0.5 0.57988736]] cellpar = Cell([[9.179378000503345, -1.0852500711154094e-21, -0.014060087125270012], [-1.4678870231539087e-21, 2.550468570511281, 1.2650222006982913e-18], [0.5007022928669888, 2.052829453213415e-18, 4.191116574406325]]) forces = [[ 2.34374316e-09 6.40879244e-29 1.27711453e-10] [-2.34374316e-09 -6.40250505e-29 -1.27711453e-10] [ 2.34374316e-09 6.40879244e-29 1.27711453e-10] [-2.34374316e-09 -6.40564875e-29 -1.27711453e-10] [-2.06568062e-09 5.09034310e-28 1.04195646e-09] [ 2.06568062e-09 -5.09034310e-28 -1.04195646e-09] [-2.06568062e-09 5.09034310e-28 1.04195646e-09] [ 2.06568062e-09 -5.08971436e-28 -1.04195646e-09] [-5.08935627e-09 -1.40643036e-27 -2.86534937e-09] [ 5.08935627e-09 1.40646180e-27 2.86534937e-09] [-5.08935627e-09 -1.40644608e-27 -2.86534937e-09] [ 5.08935627e-09 1.40646180e-27 2.86534937e-09] [ 6.57688140e-10 -3.96296536e-29 -8.17701393e-11] [-6.57688140e-10 3.96296536e-29 8.17701393e-11] [ 6.57688140e-10 -3.96296536e-29 -8.17701393e-11] [-6.57688140e-10 3.96610905e-29 8.17701393e-11]] stress = [-1.19122968e-10 -3.01109739e-11 -2.27127414e-11 -8.73688472e-32 -1.51418071e-10 -6.81733128e-32] energy per atom = -7.063139258949547 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0