element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 13:05:09 -55.800452 22.9366 BFGS: 1 13:05:09 -57.795642 16.9103 BFGS: 2 13:05:09 -59.174157 10.6340 BFGS: 3 13:05:09 -59.920633 4.3036 BFGS: 4 13:05:09 -60.159620 3.3734 BFGS: 5 13:05:09 -60.487583 3.1867 BFGS: 6 13:05:09 -60.797123 3.0049 BFGS: 7 13:05:09 -61.088713 2.8277 BFGS: 8 13:05:09 -61.362813 2.6551 BFGS: 9 13:05:09 -61.619870 2.4868 BFGS: 10 13:05:09 -61.860316 2.3228 BFGS: 11 13:05:09 -62.084575 2.1630 BFGS: 12 13:05:09 -62.293056 2.0073 BFGS: 13 13:05:09 -62.486158 1.8554 BFGS: 14 13:05:09 -62.664270 1.7074 BFGS: 15 13:05:09 -62.827772 1.5632 BFGS: 16 13:05:09 -62.977031 1.4226 BFGS: 17 13:05:09 -63.112408 1.2855 BFGS: 18 13:05:09 -63.234254 1.1519 BFGS: 19 13:05:09 -63.342911 1.0217 BFGS: 20 13:05:09 -63.438713 0.8948 BFGS: 21 13:05:09 -63.521986 0.7712 BFGS: 22 13:05:09 -63.593050 0.6506 BFGS: 23 13:05:09 -63.652215 0.5332 BFGS: 24 13:05:09 -63.699784 0.4187 BFGS: 25 13:05:09 -63.736056 0.3072 BFGS: 26 13:05:09 -63.761320 0.1986 BFGS: 27 13:05:09 -63.775860 0.0927 BFGS: 28 13:05:09 -63.780005 0.0023 BFGS: 29 13:05:09 -63.780007 0.0001 BFGS: 30 13:05:09 -63.780007 0.0000 BFGS: 31 13:05:09 -63.780007 0.0000 BFGS: 32 13:05:09 -63.780007 0.0000 BFGS: 33 13:05:09 -63.780007 0.0000 BFGS: 34 13:05:09 -63.780007 0.0000 BFGS: 35 13:05:09 -63.780007 0.0000 BFGS: 36 13:05:09 -63.780007 0.0000 Minimization converged after 36 steps. Maximum force component: 2.230159459329053e-09 eV/Angstrom Maximum stress component: 1.1216912233314968e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.55995461e-35 0.00000000e+00 2.50000000e-01] [2.17432429e-36 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.69164265e-01] [6.66666667e-01 3.33333333e-01 3.69164265e-01] [6.66666667e-01 3.33333333e-01 1.30835735e-01] [3.33333333e-01 6.66666667e-01 6.30835735e-01] [3.33333333e-01 6.66666667e-01 1.30835735e-01] [6.66666667e-01 3.33333333e-01 6.30835735e-01] [6.66666667e-01 3.33333333e-01 8.69164265e-01] [3.33333333e-01 6.66666667e-01 3.69164265e-01]] cellpar = Cell([[2.7513698714259145, -6.540128029527994e-18, 1.691760624591832e-36], [-1.3756849357129572, 2.3827562038619665, 1.4799170088339072e-36], [5.262710410253581e-35, 1.6762867329661895e-34, 34.425999914939446]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.03479512e-31 3.91596503e-32 1.39474081e-62] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.13215672e-98 6.79137887e-98 1.39474950e-62] [ 1.74088027e-30 -5.09075454e-31 -2.23015946e-09] [ 6.78265040e-31 7.04873706e-31 -2.23015946e-09] [-1.76348910e-30 5.48235105e-31 2.23015946e-09] [-6.78265040e-31 -7.04873706e-31 2.23015946e-09] [-5.42612032e-31 9.39831608e-31 -2.23015946e-09] [ 5.65220867e-31 -3.52436853e-31 -2.23015946e-09] [ 5.42612032e-31 -9.39831608e-31 2.23015946e-09] [-5.42612032e-31 3.13277203e-31 2.23015946e-09]] stress = [ 1.12169122e-11 1.12169122e-11 1.47277860e-20 -3.73238735e-43 -3.23204072e-43 -6.78384548e-28] energy per atom = -5.3150005840887635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0