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_GW_GaoWeber_2002_SiC__SM_606253546840_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 13:16:57 -307.706430 0.240845 BFGS: 1 13:16:58 -307.710848 0.216956 BFGS: 2 13:16:58 -307.715625 0.192418 BFGS: 3 13:16:58 -307.719934 0.188967 BFGS: 4 13:16:58 -307.732930 0.266268 BFGS: 5 13:16:58 -307.746729 0.295355 BFGS: 6 13:16:58 -307.759224 0.209643 BFGS: 7 13:16:59 -307.767021 0.101597 BFGS: 8 13:16:59 -307.770693 0.093268 BFGS: 9 13:16:59 -307.773053 0.072983 BFGS: 10 13:16:59 -307.773815 0.031870 BFGS: 11 13:17:00 -307.774053 0.024182 BFGS: 12 13:17:00 -307.774180 0.023484 BFGS: 13 13:17:00 -307.774342 0.021449 BFGS: 14 13:17:00 -307.774465 0.019519 BFGS: 15 13:17:00 -307.774528 0.010472 BFGS: 16 13:17:00 -307.774562 0.011744 BFGS: 17 13:17:00 -307.774607 0.014954 BFGS: 18 13:17:01 -307.774665 0.015330 BFGS: 19 13:17:01 -307.774709 0.009295 BFGS: 20 13:17:01 -307.774723 0.005550 BFGS: 21 13:17:01 -307.774725 0.004987 BFGS: 22 13:17:01 -307.774726 0.004788 BFGS: 23 13:17:02 -307.774730 0.004411 BFGS: 24 13:17:03 -307.774736 0.005926 BFGS: 25 13:17:04 -307.774749 0.008851 BFGS: 26 13:17:05 -307.774770 0.009795 BFGS: 27 13:17:06 -307.774790 0.006814 BFGS: 28 13:17:06 -307.774801 0.002219 BFGS: 29 13:17:06 -307.774804 0.001864 BFGS: 30 13:17:07 -307.774805 0.000919 BFGS: 31 13:17:07 -307.774806 0.000396 BFGS: 32 13:17:07 -307.774806 0.000065 BFGS: 33 13:17:07 -307.774806 0.000016 BFGS: 34 13:17:07 -307.774806 0.000011 BFGS: 35 13:17:07 -307.774806 0.000007 BFGS: 36 13:17:08 -307.774806 0.000005 BFGS: 37 13:17:08 -307.774806 0.000005 BFGS: 38 13:17:08 -307.774806 0.000004 BFGS: 39 13:17:08 -307.774806 0.000003 BFGS: 40 13:17:08 -307.774806 0.000003 BFGS: 41 13:17:08 -307.774806 0.000002 BFGS: 42 13:17:08 -307.774806 0.000002 BFGS: 43 13:17:09 -307.774806 0.000002 BFGS: 44 13:17:09 -307.774806 0.000002 BFGS: 45 13:17:09 -307.774806 0.000001 BFGS: 46 13:17:09 -307.774806 0.000000 BFGS: 47 13:17:09 -307.774806 0.000000 BFGS: 48 13:17:09 -307.774806 0.000000 BFGS: 49 13:17:09 -307.774806 0.000000 Minimization converged after 49 steps. Maximum force component: 5.91569030798193e-09 eV/Angstrom Maximum stress component: 5.7609278800933744e-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([[3.0829872177856474, 9.332195247710275e-19, -8.692548884064069e-18], [-1.5414936088928235, 2.6699452501450787, 8.675773060961245e-18], [5.048114682472395e-17, -1.2299338299623572e-16, 60.413964544780654]]) forces = [[ 3.82229868e-29 -9.31273306e-29 4.57438531e-11] [ 3.82229868e-29 -9.31273306e-29 4.57438531e-11] [ 3.82229868e-29 -9.31273306e-29 4.57438531e-11] [-2.03187549e-27 4.95050639e-27 -2.43167323e-09] [-2.03187549e-27 4.95050639e-27 -2.43167323e-09] [-2.03187549e-27 4.95050639e-27 -2.43167323e-09] [ 1.53108148e-27 -3.73036079e-27 1.83234154e-09] [ 1.53108148e-27 -3.73036079e-27 1.83234154e-09] [ 1.53108148e-27 -3.73036079e-27 1.83234154e-09] [ 6.64499180e-28 -1.61730305e-27 7.93954384e-10] [ 6.64499180e-28 -1.61730305e-27 7.93954384e-10] [ 6.65039635e-28 -1.61730305e-27 7.93954384e-10] [ 1.36886255e-27 -3.33512701e-27 1.63820394e-09] [ 1.36886255e-27 -3.33512701e-27 1.63820394e-09] [ 1.36886255e-27 -3.33512701e-27 1.63820394e-09] [-2.45918594e-27 5.99161502e-27 -2.94306253e-09] [-2.45918594e-27 5.99161502e-27 -2.94306253e-09] [-2.45918594e-27 5.99161502e-27 -2.94306253e-09] [-1.91814052e-27 4.67340000e-27 -2.29555945e-09] [-1.91814052e-27 4.67340000e-27 -2.29555945e-09] [-1.91814052e-27 4.67340000e-27 -2.29555945e-09] [-1.89140219e-27 4.60825415e-27 -2.26356001e-09] [-1.89140219e-27 4.60825415e-27 -2.26356001e-09] [-1.89140219e-27 4.60825415e-27 -2.26356001e-09] [-2.95666970e-27 7.20369548e-27 -3.53843266e-09] [-2.95666970e-27 7.20369548e-27 -3.53843266e-09] [-2.95666970e-27 7.20369548e-27 -3.53843266e-09] [ 3.38906784e-27 -8.25719987e-27 4.05591072e-09] [ 3.38906784e-27 -8.25719987e-27 4.05591072e-09] [ 3.38906784e-27 -8.25719987e-27 4.05591072e-09] [-3.79322035e-27 9.24188598e-27 -4.53958545e-09] [-3.79322035e-27 9.24188598e-27 -4.53958545e-09] [-3.79322035e-27 9.24188598e-27 -4.53958545e-09] [-2.77125535e-27 6.75194785e-27 -3.31653564e-09] [-2.77125535e-27 6.75194785e-27 -3.31653564e-09] [-2.77125535e-27 6.75194785e-27 -3.31653564e-09] [-1.89704868e-27 4.62286010e-27 -2.27096431e-09] [-1.89704868e-27 4.62239205e-27 -2.27096431e-09] [-1.89704868e-27 4.62239205e-27 -2.27096431e-09] [ 4.94307621e-27 -1.20434202e-26 5.91569031e-09] [ 4.94307621e-27 -1.20434202e-26 5.91569031e-09] [ 4.94307621e-27 -1.20434202e-26 5.91569031e-09] [ 4.43580632e-27 -1.08074967e-26 5.30860852e-09] [ 4.43580632e-27 -1.08074967e-26 5.30860852e-09] [ 4.43580632e-27 -1.08074967e-26 5.30860852e-09] [ 3.34979842e-27 -8.16152299e-27 4.00891453e-09] [ 3.34979842e-27 -8.16152299e-27 4.00891453e-09] [ 3.34979842e-27 -8.16152299e-27 4.00891453e-09]] stress = [-5.33341979e-11 -5.33341979e-11 5.76092788e-11 -7.23802884e-27 1.23937598e-26 1.65932380e-26] energy per atom = -6.411975118437835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0