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_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. 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 15:32:34 -205.139923 0.2493 BFGS: 1 15:32:35 -205.144540 0.2146 BFGS: 2 15:32:35 -205.148501 0.1777 BFGS: 3 15:32:35 -205.151790 0.1729 BFGS: 4 15:32:35 -205.160979 0.2195 BFGS: 5 15:32:35 -205.169526 0.2336 BFGS: 6 15:32:35 -205.176302 0.1452 BFGS: 7 15:32:35 -205.179588 0.0882 BFGS: 8 15:32:35 -205.181389 0.0772 BFGS: 9 15:32:35 -205.182139 0.0363 BFGS: 10 15:32:35 -205.182327 0.0179 BFGS: 11 15:32:35 -205.182356 0.0088 BFGS: 12 15:32:35 -205.182369 0.0093 BFGS: 13 15:32:35 -205.182385 0.0075 BFGS: 14 15:32:35 -205.182396 0.0077 BFGS: 15 15:32:35 -205.182403 0.0082 BFGS: 16 15:32:35 -205.182409 0.0084 BFGS: 17 15:32:35 -205.182418 0.0083 BFGS: 18 15:32:35 -205.182432 0.0088 BFGS: 19 15:32:35 -205.182453 0.0093 BFGS: 20 15:32:35 -205.182480 0.0094 BFGS: 21 15:32:35 -205.182510 0.0097 BFGS: 22 15:32:35 -205.182533 0.0074 BFGS: 23 15:32:35 -205.182544 0.0032 BFGS: 24 15:32:35 -205.182546 0.0013 BFGS: 25 15:32:35 -205.182546 0.0005 BFGS: 26 15:32:35 -205.182546 0.0004 BFGS: 27 15:32:35 -205.182546 0.0005 BFGS: 28 15:32:35 -205.182546 0.0007 BFGS: 29 15:32:35 -205.182546 0.0006 BFGS: 30 15:32:35 -205.182546 0.0003 BFGS: 31 15:32:35 -205.182546 0.0001 BFGS: 32 15:32:35 -205.182546 0.0000 BFGS: 33 15:32:35 -205.182546 0.0000 BFGS: 34 15:32:35 -205.182546 0.0000 BFGS: 35 15:32:35 -205.182546 0.0000 BFGS: 36 15:32:35 -205.182546 0.0000 BFGS: 37 15:32:35 -205.182546 0.0000 BFGS: 38 15:32:35 -205.182546 0.0000 BFGS: 39 15:32:35 -205.182546 0.0000 BFGS: 40 15:32:35 -205.182546 0.0000 BFGS: 41 15:32:35 -205.182546 0.0000 BFGS: 42 15:32:35 -205.182546 0.0000 BFGS: 43 15:32:35 -205.182546 0.0000 BFGS: 44 15:32:35 -205.182546 0.0000 BFGS: 45 15:32:35 -205.182546 0.0000 BFGS: 46 15:32:35 -205.182546 0.0000 BFGS: 47 15:32:35 -205.182546 0.0000 BFGS: 48 15:32:35 -205.182546 0.0000 BFGS: 49 15:32:35 -205.182546 0.0000 BFGS: 50 15:32:35 -205.182546 0.0000 BFGS: 51 15:32:35 -205.182546 0.0000 BFGS: 52 15:32:35 -205.182546 0.0000 BFGS: 53 15:32:35 -205.182546 0.0000 BFGS: 54 15:32:35 -205.182546 0.0000 BFGS: 55 15:32:35 -205.182546 0.0000 BFGS: 56 15:32:35 -205.182546 0.0000 BFGS: 57 15:32:35 -205.182546 0.0000 BFGS: 58 15:32:35 -205.182546 0.0000 BFGS: 59 15:32:35 -205.182546 0.0000 BFGS: 60 15:32:35 -205.182546 0.0000 BFGS: 61 15:32:35 -205.182546 0.0000 BFGS: 62 15:32:35 -205.182546 0.0000 BFGS: 63 15:32:35 -205.182546 0.0000 BFGS: 64 15:32:35 -205.182546 0.0000 BFGS: 65 15:32:35 -205.182546 0.0000 BFGS: 66 15:32:35 -205.182546 0.0000 BFGS: 67 15:32:35 -205.182546 0.0000 Minimization converged after 67 steps. Maximum force component: 9.488267505020081e-09 eV/Angstrom Maximum stress component: 1.798542003544381e-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 = [[5.34151956e-35 0.00000000e+00 1.71872501e-01] [0.00000000e+00 5.29201187e-36 6.71872501e-01] [0.00000000e+00 0.00000000e+00 2.96872501e-01] [1.02022948e-35 0.00000000e+00 7.96872501e-01] [0.00000000e+00 5.35364928e-36 4.21872501e-01] [8.91646182e-36 0.00000000e+00 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725012e-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] [3.42123059e-36 0.00000000e+00 1.24997501e-01] [5.54006925e-36 0.00000000e+00 6.24997501e-01] [0.00000000e+00 3.21395064e-36 2.49997501e-01] [1.79960843e-36 0.00000000e+00 7.49997501e-01] [0.00000000e+00 0.00000000e+00 3.74997501e-01] [0.00000000e+00 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([[3.0830003377025355, 3.9495696333778343e-19, -6.636543227195758e-24], [-1.5415001688512677, 2.669956612326403, -1.3273086454346794e-23], [-8.672791611582253e-23, -2.503619285786209e-22, 40.276147755444065]]) forces = [[-2.01000318e-30 7.50318725e-31 -7.76108244e-09] [ 2.65144216e-30 -1.00486827e-30 -7.76108244e-09] [-3.25738240e-30 2.06396865e-30 6.79775214e-09] [-8.25323963e-31 -1.44640533e-30 6.79775214e-09] [-4.01598670e-31 -2.09541523e-30 -1.73888792e-09] [-1.71896366e-30 -1.21782173e-30 -1.73888792e-09] [-4.15467794e-31 -2.92275517e-32 4.70188577e-09] [-1.01247209e-32 -2.92275517e-32 4.70188577e-09] [-6.02143635e-31 1.07006024e-30 -2.72646039e-09] [ 2.03258634e-30 -6.85126754e-31 -2.72646039e-09] [-1.36450900e-32 -3.93899819e-32 6.33673314e-09] [ 1.89026446e-31 -3.90427380e-31 6.33673314e-09] [-4.44192202e-30 2.15487130e-30 -7.82591103e-09] [ 4.07028251e-30 -1.35550268e-30 -7.82591103e-09] [ 3.97505668e-31 -2.26246383e-32 3.63966390e-09] [-1.09173173e-31 1.52894061e-31 3.63966390e-09] [-3.42498473e-30 2.51624213e-30 -9.48826751e-09] [ 2.24981829e-30 -9.94131853e-31 -9.48826751e-09] [-4.24762759e-31 -7.58134603e-31 9.01843600e-09] [-1.20755455e-31 -9.33653302e-31 9.01843600e-09] [-1.91468084e-31 -3.18695818e-31 -5.20284482e-09] [ 1.12034520e-32 3.23415802e-32 -5.20284482e-09] [ 3.97377371e-31 -2.29950018e-32 3.69924491e-09] [-2.10637239e-31 3.28042397e-31 3.69924491e-09] [-8.12097744e-31 -4.07493313e-33 6.55541399e-10] [ 4.03931475e-31 -7.06149730e-31 6.55541399e-10] [-4.82449915e-33 -1.39271294e-32 2.24048091e-09] [-4.10167572e-31 -1.39271294e-32 2.24048091e-09] [-1.20405245e-30 -6.67500841e-31 -5.56197088e-09] [-3.02809628e-30 2.49183574e-30 -5.56197088e-09] [-6.92445078e-33 -1.99891676e-32 3.21569127e-09] [-4.12267524e-31 -1.99891676e-32 3.21569127e-09]] stress = [ 5.19925567e-12 5.19925567e-12 -1.79854200e-11 -4.29095917e-30 -1.48749069e-30 6.65895317e-28] energy per atom = -6.411954566869778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0