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 09:37:24 -112.532095 2.770777 BFGS: 1 09:37:24 -112.816127 1.659058 BFGS: 2 09:37:24 -112.895060 0.578685 BFGS: 3 09:37:24 -112.907612 0.578127 BFGS: 4 09:37:24 -112.925449 0.526062 BFGS: 5 09:37:24 -112.955318 0.402478 BFGS: 6 09:37:24 -112.978101 0.379602 BFGS: 7 09:37:24 -112.994783 0.288832 BFGS: 8 09:37:24 -113.002425 0.144210 BFGS: 9 09:37:24 -113.003636 0.131759 BFGS: 10 09:37:24 -113.004299 0.113623 BFGS: 11 09:37:24 -113.004802 0.100763 BFGS: 12 09:37:24 -113.006074 0.091171 BFGS: 13 09:37:24 -113.007650 0.097154 BFGS: 14 09:37:24 -113.009177 0.072049 BFGS: 15 09:37:24 -113.009910 0.039333 BFGS: 16 09:37:24 -113.010136 0.023079 BFGS: 17 09:37:24 -113.010196 0.010066 BFGS: 18 09:37:24 -113.010210 0.003141 BFGS: 19 09:37:24 -113.010212 0.002897 BFGS: 20 09:37:24 -113.010213 0.002959 BFGS: 21 09:37:24 -113.010214 0.003141 BFGS: 22 09:37:24 -113.010216 0.003349 BFGS: 23 09:37:24 -113.010219 0.003127 BFGS: 24 09:37:24 -113.010223 0.002245 BFGS: 25 09:37:24 -113.010225 0.002387 BFGS: 26 09:37:24 -113.010226 0.002042 BFGS: 27 09:37:24 -113.010226 0.001800 BFGS: 28 09:37:24 -113.010226 0.001386 BFGS: 29 09:37:24 -113.010227 0.001324 BFGS: 30 09:37:24 -113.010227 0.001041 BFGS: 31 09:37:24 -113.010228 0.000453 BFGS: 32 09:37:24 -113.010228 0.000169 BFGS: 33 09:37:24 -113.010228 0.000026 BFGS: 34 09:37:24 -113.010228 0.000003 BFGS: 35 09:37:24 -113.010228 0.000001 BFGS: 36 09:37:24 -113.010228 0.000000 BFGS: 37 09:37:24 -113.010228 0.000000 BFGS: 38 09:37:24 -113.010228 0.000000 BFGS: 39 09:37:24 -113.010228 0.000000 Minimization converged after 39 steps. Maximum force component: 5.0893991521139245e-09 eV/Angstrom Maximum stress component: 1.514187947732096e-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 0.00000000e+00 1.26459116e-01] [9.43665016e-01 0.00000000e+00 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 0.00000000e+00 9.39839515e-01] [7.86577087e-01 9.43909860e-36 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 3.77563944e-34 5.79887360e-01] [2.25461086e-01 5.00000000e-01 4.20112640e-01] [7.74538914e-01 5.00000000e-01 5.79887360e-01]] cellpar = Cell([[9.179378000503343, -1.9505390348148352e-20, -0.01406008712527641], [-6.420872953963983e-21, 2.5504685705112817, 1.4236444355028654e-18], [0.5007022928669905, 2.3112289366879822e-18, 4.191116574406326]]) forces = [[ 2.34375880e-09 6.73944690e-29 1.27701474e-10] [-2.34375880e-09 -6.74416245e-29 -1.27701474e-10] [ 2.34375880e-09 6.74416245e-29 1.27701474e-10] [-2.34375880e-09 -6.74416245e-29 -1.27701474e-10] [-2.06563767e-09 5.77396014e-28 1.04194990e-09] [ 2.06563767e-09 -5.77396014e-28 -1.04194990e-09] [-2.06563767e-09 5.77423521e-28 1.04194990e-09] [ 2.06563767e-09 -5.77396014e-28 -1.04194990e-09] [-5.08939915e-09 -1.57405432e-27 -2.86536377e-09] [ 5.08939915e-09 1.57405432e-27 2.86536377e-09] [-5.08939915e-09 -1.57405432e-27 -2.86536377e-09] [ 5.08939915e-09 1.57405432e-27 2.86536377e-09] [ 6.57650798e-10 -4.59548022e-29 -8.17839546e-11] [-6.57650798e-10 4.59548022e-29 8.17839546e-11] [ 6.57650798e-10 -4.59548022e-29 -8.17839546e-11] [-6.57650798e-10 4.59548022e-29 8.17839546e-11]] stress = [-1.19121520e-10 -3.01095425e-11 -2.27115649e-11 -3.82173058e-31 -1.51418795e-10 -2.98202286e-31] 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