element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 12:39:56 -202.769629 0.229463 BFGS: 1 12:39:56 -202.774484 0.181446 BFGS: 2 12:39:56 -202.776484 0.170278 BFGS: 3 12:39:56 -202.780769 0.148711 BFGS: 4 12:39:56 -202.784817 0.182176 BFGS: 5 12:39:56 -202.791151 0.169944 BFGS: 6 12:39:56 -202.797131 0.121404 BFGS: 7 12:39:57 -202.801203 0.096047 BFGS: 8 12:39:57 -202.802523 0.045892 BFGS: 9 12:39:57 -202.802776 0.023088 BFGS: 10 12:39:57 -202.802834 0.013367 BFGS: 11 12:39:57 -202.802871 0.011749 BFGS: 12 12:39:57 -202.802896 0.009808 BFGS: 13 12:39:58 -202.802910 0.009150 BFGS: 14 12:39:58 -202.802916 0.008855 BFGS: 15 12:39:58 -202.802923 0.008588 BFGS: 16 12:39:58 -202.802935 0.008165 BFGS: 17 12:39:58 -202.802959 0.011935 BFGS: 18 12:39:59 -202.802993 0.012380 BFGS: 19 12:39:59 -202.803018 0.007630 BFGS: 20 12:39:59 -202.803026 0.002458 BFGS: 21 12:39:59 -202.803027 0.000797 BFGS: 22 12:39:59 -202.803027 0.000647 BFGS: 23 12:39:59 -202.803028 0.000747 BFGS: 24 12:40:00 -202.803028 0.000702 BFGS: 25 12:40:00 -202.803028 0.000704 BFGS: 26 12:40:00 -202.803028 0.000353 BFGS: 27 12:40:00 -202.803028 0.000078 BFGS: 28 12:40:00 -202.803028 0.000040 BFGS: 29 12:40:00 -202.803028 0.000023 BFGS: 30 12:40:01 -202.803028 0.000008 BFGS: 31 12:40:01 -202.803028 0.000005 BFGS: 32 12:40:01 -202.803028 0.000004 BFGS: 33 12:40:01 -202.803028 0.000003 BFGS: 34 12:40:01 -202.803028 0.000002 BFGS: 35 12:40:02 -202.803028 0.000000 BFGS: 36 12:40:02 -202.803028 0.000000 BFGS: 37 12:40:02 -202.803028 0.000000 BFGS: 38 12:40:02 -202.803028 0.000000 BFGS: 39 12:40:02 -202.803028 0.000000 Minimization converged after 39 steps. Maximum force component: 9.294540453108406e-09 eV/Angstrom Maximum stress component: 2.03886101441387e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.24911315e-34 1.87356657e-35 1.71872501e-01] [2.13442201e-37 5.31813633e-35 6.71872501e-01] [7.38597387e-36 0.00000000e+00 2.96872501e-01] [0.00000000e+00 4.50990670e-36 7.96872501e-01] [0.00000000e+00 6.42275563e-36 4.21872501e-01] [7.94418483e-36 1.83574094e-37 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725013e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [0.00000000e+00 9.85249723e-38 1.24997501e-01] [7.82240151e-36 0.00000000e+00 6.24997501e-01] [0.00000000e+00 2.43105041e-36 2.49997501e-01] [0.00000000e+00 0.00000000e+00 7.49997501e-01] [0.00000000e+00 1.21488923e-37 3.74997501e-01] [6.59964604e-36 0.00000000e+00 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975013e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.084677811901852, -7.561808825839252e-19, -1.426316612013837e-26], [-1.542338905950926, 2.671409347597201, -2.85263322403582e-26], [-1.8637910329880745e-25, -5.380301273034499e-25, 40.29806218518054]]) forces = [[-4.05563436e-31 1.40491413e-30 -4.00902906e-11] [ 4.05563807e-31 7.02457334e-31 -4.00902906e-11] [ 1.41945983e-30 -1.75617908e-30 2.77772940e-09] [-2.02783096e-30 7.02419713e-31 2.77772940e-09] [-1.41946346e-30 3.51255015e-31 -1.99347635e-09] [-6.08336213e-31 1.05371181e-30 -1.99347635e-09] [-3.04146016e-31 -1.75537121e-31 -5.77313762e-09] [-1.01364205e-31 -1.75537121e-31 -5.77313762e-09] [-1.62225689e-30 1.40490667e-30 5.18564031e-10] [ 1.92642481e-30 -8.78077922e-31 5.18564031e-10] [-2.02759051e-31 -3.51162698e-31 -4.92095826e-09] [-1.01388630e-30 1.05375090e-30 -4.92095826e-09] [ 1.54017925e-35 -7.02412338e-31 -3.33010720e-09] [ 1.54017925e-35 -7.02412338e-31 -3.33010720e-09] [-1.56309770e-35 -4.51227438e-35 3.37966044e-09] [-1.56309770e-35 -4.51227438e-35 3.37966044e-09] [ 1.92642046e-30 -8.78090466e-31 1.45812389e-09] [-6.08352177e-31 -3.51247867e-31 1.45812389e-09] [ 1.62222946e-30 7.02384563e-31 5.41039170e-09] [ 1.62222946e-30 7.02384563e-31 5.41039170e-09] [ 1.41942969e-30 -1.05380929e-30 9.29454045e-09] [-6.08388420e-31 -1.05380929e-30 9.29454045e-09] [-4.05593738e-31 -8.69381124e-35 6.51160090e-09] [ 2.02751695e-31 -3.51315337e-31 6.51160090e-09] [-1.01386574e-31 1.75626704e-31 -9.36561981e-10] [ 2.02786143e-31 1.25042877e-35 -9.36561981e-10] [ 4.72157451e-36 -7.02443169e-31 -1.02087788e-09] [ 4.72157451e-36 -7.02443169e-31 -1.02087788e-09] [-2.83892155e-30 2.10743912e-30 -5.14709757e-09] [ 1.82506010e-30 -1.05361648e-30 -5.14709757e-09] [ 4.05592243e-31 7.02539420e-31 -6.18830368e-09] [ 4.05592243e-31 7.02539420e-31 -6.18830368e-09]] stress = [ 2.03886101e-11 2.03886101e-11 -1.75760246e-11 -8.85364199e-33 -3.38429622e-33 8.90644511e-27] energy per atom = -6.33759463202832 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0