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_Marks_2000_C__MO_374144505645_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 16:14:04 -110.286505 2.1467 BFGS: 1 16:14:04 -110.492948 1.2979 BFGS: 2 16:14:04 -110.578492 0.7234 BFGS: 3 16:14:04 -110.601553 0.6659 BFGS: 4 16:14:04 -110.648271 0.5369 BFGS: 5 16:14:04 -110.697490 0.5517 BFGS: 6 16:14:04 -110.738967 0.4540 BFGS: 7 16:14:04 -110.767591 0.2895 BFGS: 8 16:14:04 -110.777883 0.0744 BFGS: 9 16:14:04 -110.778223 0.0318 BFGS: 10 16:14:04 -110.778318 0.0309 BFGS: 11 16:14:04 -110.778376 0.0303 BFGS: 12 16:14:04 -110.778506 0.0305 BFGS: 13 16:14:04 -110.778729 0.0291 BFGS: 14 16:14:04 -110.778953 0.0276 BFGS: 15 16:14:04 -110.779066 0.0150 BFGS: 16 16:14:04 -110.779089 0.0058 BFGS: 17 16:14:04 -110.779092 0.0056 BFGS: 18 16:14:04 -110.779094 0.0053 BFGS: 19 16:14:04 -110.779097 0.0046 BFGS: 20 16:14:04 -110.779102 0.0060 BFGS: 21 16:14:04 -110.779108 0.0064 BFGS: 22 16:14:04 -110.779113 0.0037 BFGS: 23 16:14:04 -110.779114 0.0014 BFGS: 24 16:14:04 -110.779114 0.0011 BFGS: 25 16:14:04 -110.779114 0.0010 BFGS: 26 16:14:04 -110.779114 0.0009 BFGS: 27 16:14:04 -110.779114 0.0009 BFGS: 28 16:14:04 -110.779115 0.0006 BFGS: 29 16:14:04 -110.779115 0.0003 BFGS: 30 16:14:04 -110.779115 0.0001 BFGS: 31 16:14:04 -110.779115 0.0000 BFGS: 32 16:14:04 -110.779115 0.0000 BFGS: 33 16:14:04 -110.779115 0.0000 BFGS: 34 16:14:04 -110.779115 0.0000 BFGS: 35 16:14:04 -110.779115 0.0000 Minimization converged after 35 steps. Maximum force component: 5.600912397465896e-09 eV/Angstrom Maximum stress component: 9.284509730156103e-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 = [[5.65955169e-02 8.85525260e-37 1.24017612e-01] [9.43404483e-01 4.25052125e-35 8.75982388e-01] [5.56595517e-01 5.00000000e-01 1.24017612e-01] [4.43404483e-01 5.00000000e-01 8.75982388e-01] [5.57711094e-01 1.65298049e-35 3.44156320e-01] [4.42288906e-01 1.41684042e-35 6.55843680e-01] [5.77110945e-02 5.00000000e-01 3.44156320e-01] [9.42288906e-01 5.00000000e-01 6.55843680e-01] [2.13367115e-01 1.18070035e-35 9.40421354e-01] [7.86632885e-01 1.83008554e-35 5.95786459e-02] [7.13367115e-01 5.00000000e-01 9.40421354e-01] [2.86632885e-01 5.00000000e-01 5.95786459e-02] [7.26579371e-01 3.18789094e-35 4.17939941e-01] [2.73420629e-01 1.18070035e-35 5.82060059e-01] [2.26579371e-01 5.00000000e-01 4.17939941e-01] [7.73420629e-01 5.00000000e-01 5.82060059e-01]] cellpar = Cell([[9.335487256188648, 7.129285093622658e-20, -0.06798164501265154], [1.9047591025360984e-20, 2.5487123359406283, -3.1016492401845436e-20], [0.48516760578683327, -4.7148422366962326e-20, 4.177466485929115]]) forces = [[ 2.75941472e-09 1.60246519e-29 4.00127426e-10] [-2.75941472e-09 -1.59618212e-29 -4.00127426e-10] [ 2.75941472e-09 1.59618212e-29 4.00127426e-10] [-2.75941472e-09 -1.59618212e-29 -4.00127426e-10] [ 3.13605565e-09 -4.44524113e-29 5.60091240e-09] [-3.13605565e-09 4.44524113e-29 -5.60091240e-09] [ 3.13605565e-09 -4.44524113e-29 5.60091240e-09] [-3.13605565e-09 4.44524113e-29 -5.60091240e-09] [ 3.08087558e-10 1.65480334e-29 -1.20032111e-09] [-3.08087558e-10 -1.69250171e-29 1.20032111e-09] [ 3.08087558e-10 1.65480334e-29 -1.20032111e-09] [-3.08087558e-10 -1.69250171e-29 1.20032111e-09] [-2.87883056e-09 -2.20774348e-29 2.85692215e-11] [ 2.87883056e-09 2.20774348e-29 -2.85692215e-11] [-2.87883056e-09 -2.23287572e-29 2.85692215e-11] [ 2.87883056e-09 2.20774348e-29 -2.85692215e-11]] stress = [ 2.41268379e-10 9.28450973e-10 1.22267531e-10 -7.35400125e-31 9.38599396e-11 -1.28986853e-30] energy per atom = -6.9236946800388655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0