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 10:40:44 -307.705560 0.240678 BFGS: 1 10:40:44 -307.709975 0.216785 BFGS: 2 10:40:44 -307.714742 0.192247 BFGS: 3 10:40:44 -307.719042 0.188804 BFGS: 4 10:40:44 -307.732009 0.265948 BFGS: 5 10:40:44 -307.745791 0.295080 BFGS: 6 10:40:44 -307.758267 0.209271 BFGS: 7 10:40:44 -307.766041 0.101559 BFGS: 8 10:40:44 -307.769713 0.093319 BFGS: 9 10:40:44 -307.772068 0.072948 BFGS: 10 10:40:44 -307.772829 0.031857 BFGS: 11 10:40:44 -307.773066 0.024185 BFGS: 12 10:40:44 -307.773194 0.023479 BFGS: 13 10:40:44 -307.773356 0.021450 BFGS: 14 10:40:44 -307.773479 0.019511 BFGS: 15 10:40:44 -307.773541 0.010458 BFGS: 16 10:40:44 -307.773576 0.011751 BFGS: 17 10:40:44 -307.773621 0.014957 BFGS: 18 10:40:45 -307.773679 0.015329 BFGS: 19 10:40:45 -307.773723 0.009288 BFGS: 20 10:40:45 -307.773737 0.005548 BFGS: 21 10:40:45 -307.773739 0.004987 BFGS: 22 10:40:45 -307.773740 0.004788 BFGS: 23 10:40:45 -307.773743 0.004411 BFGS: 24 10:40:45 -307.773750 0.005933 BFGS: 25 10:40:45 -307.773763 0.008857 BFGS: 26 10:40:45 -307.773783 0.009796 BFGS: 27 10:40:45 -307.773803 0.006808 BFGS: 28 10:40:45 -307.773814 0.002216 BFGS: 29 10:40:45 -307.773818 0.001863 BFGS: 30 10:40:45 -307.773819 0.000918 BFGS: 31 10:40:45 -307.773819 0.000395 BFGS: 32 10:40:45 -307.773819 0.000065 BFGS: 33 10:40:45 -307.773819 0.000016 BFGS: 34 10:40:45 -307.773819 0.000011 BFGS: 35 10:40:45 -307.773819 0.000007 BFGS: 36 10:40:46 -307.773819 0.000005 BFGS: 37 10:40:46 -307.773819 0.000005 BFGS: 38 10:40:46 -307.773819 0.000004 BFGS: 39 10:40:46 -307.773819 0.000003 BFGS: 40 10:40:46 -307.773819 0.000003 BFGS: 41 10:40:46 -307.773819 0.000002 BFGS: 42 10:40:47 -307.773819 0.000002 BFGS: 43 10:40:47 -307.773819 0.000002 BFGS: 44 10:40:47 -307.773819 0.000002 BFGS: 45 10:40:47 -307.773819 0.000001 BFGS: 46 10:40:47 -307.773819 0.000000 BFGS: 47 10:40:47 -307.773819 0.000000 BFGS: 48 10:40:47 -307.773819 0.000000 BFGS: 49 10:40:47 -307.773819 0.000000 Minimization converged after 49 steps. Maximum force component: 5.896209890702646e-09 eV/Angstrom Maximum stress component: 5.7554577336285564e-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([[3.083000337549915, -1.3528754715366156e-18, -8.689132517400421e-18], [-1.5415001687749572, 2.669956612194226, 8.672374315859605e-18], [5.054917522823455e-17, -1.2303265751926545e-16, 60.41422163858067]]) forces = [[ 4.29943116e-29 -1.04644723e-28 5.13849704e-11] [ 4.29943116e-29 -1.04644723e-28 5.13849704e-11] [ 4.29943116e-29 -1.04644723e-28 5.13849704e-11] [-2.03052547e-27 4.94213692e-27 -2.42679758e-09] [-2.03052547e-27 4.94213692e-27 -2.42679758e-09] [-2.03052547e-27 4.94213692e-27 -2.42679758e-09] [ 1.52964384e-27 -3.72303100e-27 1.82816517e-09] [ 1.52964384e-27 -3.72303100e-27 1.82816517e-09] [ 1.52964384e-27 -3.72303100e-27 1.82816517e-09] [ 6.66376043e-28 -1.62381270e-27 7.97877616e-10] [ 6.66511157e-28 -1.62392971e-27 7.97877616e-10] [ 6.66240929e-28 -1.62346166e-27 7.97877616e-10] [ 1.37182727e-27 -3.33891807e-27 1.63954953e-09] [ 1.37182727e-27 -3.33891807e-27 1.63954953e-09] [ 1.37209750e-27 -3.33915209e-27 1.63954953e-09] [-2.45312431e-27 5.97070875e-27 -2.93186971e-09] [-2.45312431e-27 5.97070875e-27 -2.93186971e-09] [-2.45312431e-27 5.97070875e-27 -2.93186971e-09] [-1.91670237e-27 4.66679534e-27 -2.29205292e-09] [-1.91670237e-27 4.66679534e-27 -2.29205292e-09] [-1.91616192e-27 4.66679534e-27 -2.29205292e-09] [-1.89071389e-27 4.60184668e-27 -2.25970072e-09] [-1.89071389e-27 4.60184668e-27 -2.25970072e-09] [-1.89071389e-27 4.60184668e-27 -2.25970072e-09] [-2.95488113e-27 7.19194479e-27 -3.53154809e-09] [-2.95488113e-27 7.19194479e-27 -3.53154809e-09] [-2.95488113e-27 7.19194479e-27 -3.53154809e-09] [ 3.38779114e-27 -8.24561320e-27 4.04894370e-09] [ 3.38779114e-27 -8.24561320e-27 4.04894370e-09] [ 3.38779114e-27 -8.24561320e-27 4.04894370e-09] [-3.78870344e-27 9.22140174e-27 -4.52809701e-09] [-3.78870344e-27 9.22140174e-27 -4.52809701e-09] [-3.78870344e-27 9.22140174e-27 -4.52809701e-09] [-2.77157948e-27 6.74711866e-27 -3.31311970e-09] [-2.77184971e-27 6.74665061e-27 -3.31311970e-09] [-2.77157948e-27 6.74665061e-27 -3.31311970e-09] [-1.89996397e-27 4.62436064e-27 -2.27075603e-09] [-1.89996397e-27 4.62436064e-27 -2.27075603e-09] [-1.89996397e-27 4.62436064e-27 -2.27075603e-09] [ 4.93341698e-27 -1.20075431e-26 5.89620989e-09] [ 4.93341698e-27 -1.20075431e-26 5.89620989e-09] [ 4.93341698e-27 -1.20075431e-26 5.89620989e-09] [ 4.42742487e-27 -1.07761884e-26 5.29179263e-09] [ 4.42715464e-27 -1.07761884e-26 5.29179263e-09] [ 4.42742487e-27 -1.07761884e-26 5.29179263e-09] [ 3.34686203e-27 -8.14599503e-27 4.00002698e-09] [ 3.34686203e-27 -8.14599503e-27 4.00002698e-09] [ 3.34686203e-27 -8.14599503e-27 4.00002698e-09]] stress = [-5.31788502e-11 -5.31788502e-11 5.75545773e-11 -7.24052588e-27 1.23985021e-26 -5.29688030e-27] energy per atom = -6.411954566869777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0