element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 13:16:56 -307.705560 0.240678 BFGS: 1 13:16:57 -307.709975 0.216785 BFGS: 2 13:16:57 -307.714742 0.192247 BFGS: 3 13:16:57 -307.719042 0.188804 BFGS: 4 13:16:57 -307.732009 0.265948 BFGS: 5 13:16:58 -307.745791 0.295080 BFGS: 6 13:16:58 -307.758267 0.209271 BFGS: 7 13:16:59 -307.766041 0.101559 BFGS: 8 13:16:59 -307.769713 0.093319 BFGS: 9 13:17:00 -307.772068 0.072948 BFGS: 10 13:17:01 -307.772829 0.031857 BFGS: 11 13:17:01 -307.773066 0.024185 BFGS: 12 13:17:01 -307.773194 0.023479 BFGS: 13 13:17:03 -307.773356 0.021450 BFGS: 14 13:17:04 -307.773479 0.019511 BFGS: 15 13:17:05 -307.773541 0.010458 BFGS: 16 13:17:05 -307.773576 0.011751 BFGS: 17 13:17:06 -307.773621 0.014957 BFGS: 18 13:17:07 -307.773679 0.015329 BFGS: 19 13:17:08 -307.773723 0.009288 BFGS: 20 13:17:09 -307.773737 0.005548 BFGS: 21 13:17:10 -307.773739 0.004987 BFGS: 22 13:17:11 -307.773740 0.004788 BFGS: 23 13:17:12 -307.773743 0.004411 BFGS: 24 13:17:13 -307.773750 0.005933 BFGS: 25 13:17:14 -307.773763 0.008857 BFGS: 26 13:17:14 -307.773783 0.009796 BFGS: 27 13:17:15 -307.773803 0.006808 BFGS: 28 13:17:15 -307.773814 0.002216 BFGS: 29 13:17:16 -307.773818 0.001863 BFGS: 30 13:17:17 -307.773819 0.000918 BFGS: 31 13:17:18 -307.773819 0.000395 BFGS: 32 13:17:19 -307.773819 0.000065 BFGS: 33 13:17:19 -307.773819 0.000016 BFGS: 34 13:17:20 -307.773819 0.000011 BFGS: 35 13:17:21 -307.773819 0.000007 BFGS: 36 13:17:22 -307.773819 0.000005 BFGS: 37 13:17:23 -307.773819 0.000005 BFGS: 38 13:17:23 -307.773819 0.000004 BFGS: 39 13:17:24 -307.773819 0.000003 BFGS: 40 13:17:25 -307.773819 0.000003 BFGS: 41 13:17:26 -307.773819 0.000002 BFGS: 42 13:17:27 -307.773819 0.000002 BFGS: 43 13:17:28 -307.773819 0.000002 BFGS: 44 13:17:29 -307.773819 0.000002 BFGS: 45 13:17:30 -307.773819 0.000001 BFGS: 46 13:17:31 -307.773819 0.000000 BFGS: 47 13:17:32 -307.773819 0.000000 BFGS: 48 13:17:33 -307.773819 0.000000 BFGS: 49 13:17:34 -307.773819 0.000000 Minimization converged after 49 steps. Maximum force component: 5.8961336553882875e-09 eV/Angstrom Maximum stress component: 5.7560071094659766e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995456e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.0830003375499144, 8.196902139421869e-19, -8.689132517400609e-18], [-1.541500168774957, 2.669956612194225, 8.672374315855155e-18], [5.054917522823081e-17, -1.230326575193686e-16, 60.414221638580734]]) forces = [[ 4.26460524e-29 -1.04220778e-28 5.12917116e-11] [ 4.29162811e-29 -1.04454802e-28 5.12917116e-11] [ 4.29162811e-29 -1.04454802e-28 5.12917116e-11] [-2.02978883e-27 4.94119136e-27 -2.42656310e-09] [-2.02978883e-27 4.94072331e-27 -2.42656310e-09] [-2.02978883e-27 4.94119136e-27 -2.42656310e-09] [ 1.52955998e-27 -3.72282691e-27 1.82806496e-09] [ 1.52955998e-27 -3.72282691e-27 1.82806496e-09] [ 1.52957687e-27 -3.72282691e-27 1.82806496e-09] [ 6.67736312e-28 -1.62532281e-27 7.98130747e-10] [ 6.67803869e-28 -1.62538131e-27 7.98130747e-10] [ 6.67803869e-28 -1.62538131e-27 7.98130747e-10] [ 1.37185340e-27 -3.33898168e-27 1.63958077e-09] [ 1.37185340e-27 -3.33898168e-27 1.63958077e-09] [ 1.37212363e-27 -3.33921570e-27 1.63958077e-09] [-2.45201776e-27 5.96971025e-27 -2.93183907e-09] [-2.45201776e-27 5.96971025e-27 -2.93183907e-09] [-2.45201776e-27 5.96971025e-27 -2.93183907e-09] [-1.91784989e-27 4.66784058e-27 -2.29209215e-09] [-1.91781611e-27 4.66781133e-27 -2.29209215e-09] [-1.91781611e-27 4.66781133e-27 -2.29209215e-09] [-1.89082313e-27 4.60211257e-27 -2.25983129e-09] [-1.89082313e-27 4.60211257e-27 -2.25983129e-09] [-1.89082313e-27 4.60211257e-27 -2.25983129e-09] [-2.95481746e-27 7.19178984e-27 -3.53147200e-09] [-2.95481746e-27 7.19178984e-27 -3.53147200e-09] [-2.95481746e-27 7.19178984e-27 -3.53147200e-09] [ 3.38815423e-27 -8.24564956e-27 4.04873172e-09] [ 3.38761377e-27 -8.24518151e-27 4.04873172e-09] [ 3.38818801e-27 -8.24564956e-27 4.04873172e-09] [-3.78934444e-27 9.22169081e-27 -4.52789421e-09] [-3.78961467e-27 9.22192484e-27 -4.52789421e-09] [-3.78907421e-27 9.22192484e-27 -4.52789421e-09] [-2.77228950e-27 6.74753136e-27 -3.31332236e-09] [-2.77228950e-27 6.74753136e-27 -3.31332236e-09] [-2.77228950e-27 6.74753136e-27 -3.31332236e-09] [-1.90000740e-27 4.62450745e-27 -2.27082812e-09] [-1.90002429e-27 4.62450745e-27 -2.27082812e-09] [-1.90002429e-27 4.62450745e-27 -2.27082812e-09] [ 4.93335319e-27 -1.20073879e-26 5.89613366e-09] [ 4.93335319e-27 -1.20073879e-26 5.89613366e-09] [ 4.93335319e-27 -1.20073879e-26 5.89613366e-09] [ 4.42830591e-27 -1.07777638e-26 5.29187671e-09] [ 4.42830591e-27 -1.07777638e-26 5.29187671e-09] [ 4.42803568e-27 -1.07770617e-26 5.29187671e-09] [ 3.34686773e-27 -8.14600889e-27 4.00003379e-09] [ 3.34686773e-27 -8.14600889e-27 4.00003379e-09] [ 3.34686773e-27 -8.14600889e-27 4.00003379e-09]] stress = [-5.31793134e-11 -5.31793134e-11 5.75600711e-11 -7.24120748e-27 1.23996818e-26 4.94177965e-27] energy per atom = -6.41195456686978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0