element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 10:38:58 -190.093506 0.251998 BFGS: 1 10:38:58 -190.099659 0.188337 BFGS: 2 10:38:58 -190.101587 0.178004 BFGS: 3 10:38:58 -190.106421 0.153525 BFGS: 4 10:38:58 -190.110384 0.166769 BFGS: 5 10:38:58 -190.117425 0.162037 BFGS: 6 10:38:58 -190.123392 0.114540 BFGS: 7 10:38:58 -190.126755 0.070446 BFGS: 8 10:38:58 -190.127495 0.026750 BFGS: 9 10:38:58 -190.127590 0.013113 BFGS: 10 10:38:58 -190.127617 0.012664 BFGS: 11 10:38:58 -190.127655 0.012786 BFGS: 12 10:38:58 -190.127688 0.011057 BFGS: 13 10:38:58 -190.127709 0.009761 BFGS: 14 10:38:58 -190.127717 0.009143 BFGS: 15 10:38:58 -190.127725 0.008669 BFGS: 16 10:38:58 -190.127741 0.010102 BFGS: 17 10:38:58 -190.127771 0.014166 BFGS: 18 10:38:58 -190.127809 0.013477 BFGS: 19 10:38:58 -190.127833 0.007049 BFGS: 20 10:38:58 -190.127839 0.001542 BFGS: 21 10:38:58 -190.127839 0.000142 BFGS: 22 10:38:58 -190.127839 0.000070 BFGS: 23 10:38:58 -190.127839 0.000040 BFGS: 24 10:38:58 -190.127839 0.000005 BFGS: 25 10:38:58 -190.127839 0.000001 BFGS: 26 10:38:58 -190.127839 0.000000 BFGS: 27 10:38:58 -190.127839 0.000000 BFGS: 28 10:38:58 -190.127839 0.000000 Minimization converged after 28 steps. Maximum force component: 2.3010578883344663e-09 eV/Angstrom Maximum stress component: 1.2622193028337297e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0.00000000e+00 4.78778397e-33 9.99990943e-01] [6.66666667e-01 3.33333333e-01 3.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66657610e-01] [0.00000000e+00 0.00000000e+00 1.33324277e-01] [6.66666667e-01 3.33333333e-01 4.66657610e-01] [3.33333333e-01 6.66666667e-01 7.99990943e-01] [1.93704530e-18 0.00000000e+00 3.99990943e-01] [6.66666667e-01 3.33333333e-01 7.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66576100e-02] [0.00000000e+00 0.00000000e+00 5.99990943e-01] [6.66666667e-01 3.33333333e-01 9.33324277e-01] [3.33333333e-01 6.66666667e-01 2.66657610e-01] [0.00000000e+00 1.00000000e+00 8.66657610e-01] [6.66666667e-01 3.33333333e-01 1.99990943e-01] [3.33333333e-01 6.66666667e-01 5.33324277e-01] [0.00000000e+00 0.00000000e+00 4.99909434e-02] [6.66666667e-01 3.33333333e-01 3.83324277e-01] [3.33333333e-01 6.66666667e-01 7.16657610e-01] [0.00000000e+00 0.00000000e+00 1.83324277e-01] [6.66666667e-01 3.33333333e-01 5.16657610e-01] [3.33333333e-01 6.66666667e-01 8.49990943e-01] [0.00000000e+00 0.00000000e+00 4.49990943e-01] [6.66666667e-01 3.33333333e-01 7.83324277e-01] [3.33333333e-01 6.66666667e-01 1.16657610e-01] [0.00000000e+00 0.00000000e+00 6.49990943e-01] [6.66666667e-01 3.33333333e-01 9.83324277e-01] [3.33333333e-01 6.66666667e-01 3.16657610e-01] [0.00000000e+00 1.00000000e+00 9.16657610e-01] [6.66666667e-01 3.33333333e-01 2.49990943e-01] [3.33333333e-01 6.66666667e-01 5.83324277e-01]] cellpar = Cell([[3.0846778118048213, -8.663983452090337e-19, -1.178802014639676e-17], [-1.5423389059024106, 2.671409347513168, -4.3540370144978456e-17], [-1.4500186514314823e-16, -4.802926594266641e-16, 37.779433298034974]]) forces = [[-8.83172818e-27 -2.92535148e-26 2.30105789e-09] [-8.83172818e-27 -2.92535148e-26 2.30105789e-09] [-8.83172818e-27 -2.92535148e-26 2.30105789e-09] [-1.37183239e-27 -4.54394862e-27 3.57423334e-10] [-1.37183239e-27 -4.54394862e-27 3.57423334e-10] [-1.37183239e-27 -4.54394862e-27 3.57423334e-10] [ 2.67071890e-27 8.84627714e-27 -6.95841027e-10] [ 2.67071890e-27 8.84627714e-27 -6.95841027e-10] [ 2.67071890e-27 8.84627714e-27 -6.95841027e-10] [ 6.11256673e-27 2.02445210e-26 -1.59245454e-09] [ 6.11256673e-27 2.02445210e-26 -1.59245454e-09] [ 6.11256673e-27 2.02445210e-26 -1.59245454e-09] [-7.22604888e-27 -2.39349903e-26 1.88270703e-09] [-7.22604888e-27 -2.39349903e-26 1.88270703e-09] [-7.22604888e-27 -2.39349903e-26 1.88270703e-09] [ 7.81890928e-27 2.58987340e-26 -2.03717353e-09] [ 7.81890928e-27 2.58987340e-26 -2.03717353e-09] [ 7.81890928e-27 2.58987340e-26 -2.03717353e-09] [-1.55439719e-28 -5.14866176e-28 4.04989582e-11] [-1.55439719e-28 -5.14866176e-28 4.04989582e-11] [-1.55439719e-28 -5.14866176e-28 4.04989582e-11] [-1.77309219e-27 -5.87304971e-27 4.61969355e-10] [-1.77309219e-27 -5.87304971e-27 4.61969355e-10] [-1.77309219e-27 -5.87304971e-27 4.61969355e-10] [-3.52735797e-27 -1.16835698e-26 9.19024787e-10] [-3.52739176e-27 -1.16835698e-26 9.19024787e-10] [-3.52732417e-27 -1.16836284e-26 9.19024787e-10] [ 6.28327060e-27 2.08144658e-26 -1.63721226e-09] [ 6.28313541e-27 2.08147000e-26 -1.63721226e-09] [ 6.28313541e-27 2.08145829e-26 -1.63721226e-09]] stress = [-9.03337529e-11 -9.03337529e-11 -1.26221930e-10 -3.09803604e-26 4.67957611e-26 1.07870119e-26] energy per atom = -6.337594632028317 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0