element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:26:14 -72.523727 0.949939 BFGS: 1 16:26:15 -72.587167 0.678303 BFGS: 2 16:26:15 -72.664236 0.231246 BFGS: 3 16:26:15 -72.673234 0.196691 BFGS: 4 16:26:15 -72.684726 0.120516 BFGS: 5 16:26:16 -72.686060 0.124490 BFGS: 6 16:26:16 -72.688123 0.122914 BFGS: 7 16:26:16 -72.689300 0.109955 BFGS: 8 16:26:16 -72.690632 0.082528 BFGS: 9 16:26:16 -72.691551 0.062120 BFGS: 10 16:26:16 -72.692206 0.041625 BFGS: 11 16:26:16 -72.692593 0.041281 BFGS: 12 16:26:17 -72.692905 0.031457 BFGS: 13 16:26:17 -72.693168 0.029710 BFGS: 14 16:26:17 -72.693351 0.034891 BFGS: 15 16:26:17 -72.693468 0.038437 BFGS: 16 16:26:17 -72.693590 0.040022 BFGS: 17 16:26:17 -72.693797 0.039459 BFGS: 18 16:26:17 -72.694164 0.046163 BFGS: 19 16:26:17 -72.694691 0.051456 BFGS: 20 16:26:17 -72.695166 0.036550 BFGS: 21 16:26:17 -72.695387 0.017096 BFGS: 22 16:26:18 -72.695447 0.010324 BFGS: 23 16:26:19 -72.695469 0.010953 BFGS: 24 16:26:19 -72.695492 0.012013 BFGS: 25 16:26:19 -72.695524 0.011768 BFGS: 26 16:26:20 -72.695557 0.009897 BFGS: 27 16:26:20 -72.695577 0.006084 BFGS: 28 16:26:20 -72.695583 0.003458 BFGS: 29 16:26:21 -72.695585 0.002784 BFGS: 30 16:26:21 -72.695585 0.002740 BFGS: 31 16:26:21 -72.695586 0.002980 BFGS: 32 16:26:22 -72.695588 0.003254 BFGS: 33 16:26:22 -72.695592 0.005137 BFGS: 34 16:26:22 -72.695598 0.006416 BFGS: 35 16:26:23 -72.695604 0.005030 BFGS: 36 16:26:23 -72.695606 0.001922 BFGS: 37 16:26:23 -72.695607 0.001183 BFGS: 38 16:26:24 -72.695607 0.001180 BFGS: 39 16:26:24 -72.695607 0.001177 BFGS: 40 16:26:24 -72.695607 0.001143 BFGS: 41 16:26:25 -72.695608 0.001595 BFGS: 42 16:26:25 -72.695609 0.001917 BFGS: 43 16:26:25 -72.695610 0.001479 BFGS: 44 16:26:26 -72.695610 0.000596 BFGS: 45 16:26:26 -72.695610 0.000105 BFGS: 46 16:26:26 -72.695610 0.000011 BFGS: 47 16:26:26 -72.695610 0.000003 BFGS: 48 16:26:26 -72.695610 0.000001 BFGS: 49 16:26:26 -72.695610 0.000000 BFGS: 50 16:26:26 -72.695610 0.000000 BFGS: 51 16:26:27 -72.695610 0.000000 BFGS: 52 16:26:27 -72.695610 0.000000 Minimization converged after 52 steps. Maximum force component: 4.3751502556498556e-09 eV/Angstrom Maximum stress component: 5.4133200470398515e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.45432192e-01 0.00000000e+00 8.69117403e-01] [5.45678080e-02 0.00000000e+00 1.30882597e-01] [4.45432192e-01 5.00000000e-01 8.69117403e-01] [5.54567808e-01 5.00000000e-01 1.30882597e-01] [4.42703098e-01 4.97347218e-35 6.53424254e-01] [5.57296902e-01 0.00000000e+00 3.46575746e-01] [9.42703098e-01 5.00000000e-01 6.53424254e-01] [5.72969023e-02 5.00000000e-01 3.46575746e-01] [7.87470496e-01 6.21684022e-35 5.83934549e-02] [2.12529504e-01 2.48673609e-34 9.41606545e-01] [2.87470496e-01 5.00000000e-01 5.83934549e-02] [7.12529504e-01 5.00000000e-01 9.41606545e-01] [2.76241395e-01 0.00000000e+00 5.79882066e-01] [7.23758605e-01 2.48673609e-35 4.20117934e-01] [7.76241395e-01 5.00000000e-01 5.79882066e-01] [2.23758605e-01 5.00000000e-01 4.20117934e-01]] cellpar = Cell([[13.876257836929113, -3.058574436647528e-20, -0.054195064953363944], [-1.2029338182808482e-21, 3.872405183985857, -8.456461987658678e-19], [0.7321317903364655, -1.3908722698372135e-18, 6.373804388093515]]) forces = [[-2.31663721e-09 3.77185024e-28 -1.69878479e-09] [ 2.31663721e-09 -3.77185024e-28 1.69878479e-09] [-2.31663721e-09 3.77185024e-28 -1.69878479e-09] [ 2.31663721e-09 -3.77185024e-28 1.69878479e-09] [-3.62976795e-09 -1.83685213e-28 8.94010015e-10] [ 3.62976795e-09 1.83685213e-28 -8.94010015e-10] [-3.62976795e-09 -1.83685213e-28 8.94010015e-10] [ 3.62976795e-09 1.83685213e-28 -8.94010015e-10] [ 1.18526443e-10 -2.06953184e-28 9.48248164e-10] [-1.18526443e-10 2.06953184e-28 -9.48248164e-10] [ 1.18526443e-10 -2.06953184e-28 9.48248164e-10] [-1.18526443e-10 2.06953184e-28 -9.48248164e-10] [ 4.37515026e-09 -8.66209403e-28 3.91452919e-09] [-4.37515026e-09 8.66209403e-28 -3.91452919e-09] [ 4.37515026e-09 -8.66209403e-28 3.91452919e-09] [-4.37515026e-09 8.66209403e-28 -3.91452919e-09]] stress = [ 5.41332005e-11 -4.11427363e-11 3.43150560e-11 -4.87680041e-33 -1.57963743e-11 1.77696100e-32] energy per atom = -4.543475641089604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0