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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 16:14:35 -112.532095 2.7708 BFGS: 1 16:14:35 -112.816127 1.6591 BFGS: 2 16:14:35 -112.895060 0.5787 BFGS: 3 16:14:35 -112.907612 0.5781 BFGS: 4 16:14:35 -112.925449 0.5261 BFGS: 5 16:14:35 -112.955318 0.4025 BFGS: 6 16:14:35 -112.978101 0.3796 BFGS: 7 16:14:35 -112.994783 0.2888 BFGS: 8 16:14:35 -113.002425 0.1442 BFGS: 9 16:14:35 -113.003636 0.1318 BFGS: 10 16:14:35 -113.004299 0.1136 BFGS: 11 16:14:35 -113.004802 0.1008 BFGS: 12 16:14:35 -113.006074 0.0912 BFGS: 13 16:14:35 -113.007650 0.0972 BFGS: 14 16:14:35 -113.009177 0.0720 BFGS: 15 16:14:35 -113.009910 0.0393 BFGS: 16 16:14:35 -113.010136 0.0231 BFGS: 17 16:14:35 -113.010196 0.0101 BFGS: 18 16:14:35 -113.010210 0.0031 BFGS: 19 16:14:35 -113.010212 0.0029 BFGS: 20 16:14:35 -113.010213 0.0030 BFGS: 21 16:14:35 -113.010214 0.0031 BFGS: 22 16:14:35 -113.010216 0.0033 BFGS: 23 16:14:35 -113.010219 0.0031 BFGS: 24 16:14:35 -113.010223 0.0022 BFGS: 25 16:14:35 -113.010225 0.0024 BFGS: 26 16:14:35 -113.010226 0.0020 BFGS: 27 16:14:35 -113.010226 0.0018 BFGS: 28 16:14:35 -113.010226 0.0014 BFGS: 29 16:14:35 -113.010227 0.0013 BFGS: 30 16:14:35 -113.010227 0.0010 BFGS: 31 16:14:35 -113.010228 0.0005 BFGS: 32 16:14:35 -113.010228 0.0002 BFGS: 33 16:14:35 -113.010228 0.0000 BFGS: 34 16:14:35 -113.010228 0.0000 BFGS: 35 16:14:35 -113.010228 0.0000 BFGS: 36 16:14:35 -113.010228 0.0000 BFGS: 37 16:14:35 -113.010228 0.0000 BFGS: 38 16:14:35 -113.010228 0.0000 BFGS: 39 16:14:35 -113.010228 0.0000 Minimization converged after 39 steps. Maximum force component: 5.089370764379486e-09 eV/Angstrom Maximum stress component: 1.5141870542470643e-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 = [[5.63349835e-02 3.77563944e-35 1.26459116e-01] [9.43665016e-01 6.04102310e-34 8.73540884e-01] [5.56334984e-01 5.00000000e-01 1.26459116e-01] [4.43665016e-01 5.00000000e-01 8.73540884e-01] [5.58083479e-01 0.00000000e+00 3.43761664e-01] [4.41916521e-01 7.55127888e-35 6.56238336e-01] [5.80834786e-02 5.00000000e-01 3.43761664e-01] [9.41916521e-01 5.00000000e-01 6.56238336e-01] [2.13422913e-01 1.51025578e-34 9.39839515e-01] [7.86577087e-01 3.77563944e-35 6.01604852e-02] [7.13422913e-01 5.00000000e-01 9.39839515e-01] [2.86577087e-01 5.00000000e-01 6.01604852e-02] [7.25461086e-01 0.00000000e+00 4.20112640e-01] [2.74538914e-01 0.00000000e+00 5.79887360e-01] [2.25461086e-01 5.00000000e-01 4.20112640e-01] [7.74538914e-01 5.00000000e-01 5.79887360e-01]] cellpar = Cell([[9.179378000503347, 2.4055523218870346e-19, -0.014060087126212331], [6.72731102397349e-20, 2.550468570511281, -1.3747055696292393e-18], [0.5007022928674192, -2.222922007155117e-18, 4.1911165744062755]]) forces = [[ 2.34373521e-09 -8.66905593e-30 1.27687402e-10] [-2.34373521e-09 8.60618203e-30 -1.27687402e-10] [ 2.34373521e-09 -8.60618203e-30 1.27687402e-10] [-2.34373521e-09 8.60618203e-30 -1.27687402e-10] [-2.06570264e-09 -6.08266593e-28 1.04198987e-09] [ 2.06570264e-09 6.08266593e-28 -1.04198987e-09] [-2.06570264e-09 -6.08329467e-28 1.04198987e-09] [ 2.06570264e-09 6.08266593e-28 -1.04198987e-09] [-5.08937076e-09 1.39922907e-27 -2.86535379e-09] [ 5.08937076e-09 -1.39922907e-27 2.86535379e-09] [-5.08937076e-09 1.39922907e-27 -2.86535379e-09] [ 5.08937076e-09 -1.39922907e-27 2.86535379e-09] [ 6.57699834e-10 6.03206452e-29 -8.17781986e-11] [-6.57699834e-10 -6.03206452e-29 8.17781986e-11] [ 6.57699834e-10 6.03206452e-29 -8.17781986e-11] [-6.57699834e-10 -6.03206452e-29 8.17781986e-11]] stress = [-1.19120925e-10 -3.01107471e-11 -2.27097385e-11 4.00412107e-30 -1.51418705e-10 3.12432261e-30] energy per atom = -7.0631392589495485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0