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 16:17:25 -72.523727 0.9499 BFGS: 1 16:17:25 -72.587167 0.6783 BFGS: 2 16:17:25 -72.664236 0.2312 BFGS: 3 16:17:25 -72.673234 0.1967 BFGS: 4 16:17:25 -72.684726 0.1205 BFGS: 5 16:17:25 -72.686060 0.1245 BFGS: 6 16:17:25 -72.688123 0.1229 BFGS: 7 16:17:25 -72.689300 0.1100 BFGS: 8 16:17:25 -72.690632 0.0825 BFGS: 9 16:17:25 -72.691551 0.0621 BFGS: 10 16:17:25 -72.692206 0.0416 BFGS: 11 16:17:25 -72.692593 0.0413 BFGS: 12 16:17:25 -72.692905 0.0315 BFGS: 13 16:17:25 -72.693168 0.0297 BFGS: 14 16:17:25 -72.693351 0.0349 BFGS: 15 16:17:25 -72.693468 0.0384 BFGS: 16 16:17:25 -72.693590 0.0400 BFGS: 17 16:17:25 -72.693797 0.0395 BFGS: 18 16:17:25 -72.694164 0.0462 BFGS: 19 16:17:25 -72.694691 0.0515 BFGS: 20 16:17:25 -72.695166 0.0366 BFGS: 21 16:17:25 -72.695387 0.0171 BFGS: 22 16:17:25 -72.695447 0.0103 BFGS: 23 16:17:25 -72.695469 0.0110 BFGS: 24 16:17:26 -72.695492 0.0120 BFGS: 25 16:17:26 -72.695524 0.0118 BFGS: 26 16:17:26 -72.695557 0.0099 BFGS: 27 16:17:26 -72.695577 0.0061 BFGS: 28 16:17:26 -72.695583 0.0035 BFGS: 29 16:17:26 -72.695585 0.0028 BFGS: 30 16:17:26 -72.695585 0.0027 BFGS: 31 16:17:26 -72.695586 0.0030 BFGS: 32 16:17:26 -72.695588 0.0033 BFGS: 33 16:17:26 -72.695592 0.0051 BFGS: 34 16:17:26 -72.695598 0.0064 BFGS: 35 16:17:26 -72.695604 0.0050 BFGS: 36 16:17:26 -72.695606 0.0019 BFGS: 37 16:17:26 -72.695607 0.0012 BFGS: 38 16:17:26 -72.695607 0.0012 BFGS: 39 16:17:26 -72.695607 0.0012 BFGS: 40 16:17:26 -72.695607 0.0011 BFGS: 41 16:17:26 -72.695608 0.0016 BFGS: 42 16:17:26 -72.695609 0.0019 BFGS: 43 16:17:26 -72.695610 0.0015 BFGS: 44 16:17:26 -72.695610 0.0006 BFGS: 45 16:17:26 -72.695610 0.0001 BFGS: 46 16:17:26 -72.695610 0.0000 BFGS: 47 16:17:26 -72.695610 0.0000 BFGS: 48 16:17:26 -72.695610 0.0000 BFGS: 49 16:17:26 -72.695610 0.0000 BFGS: 50 16:17:26 -72.695610 0.0000 BFGS: 51 16:17:26 -72.695610 0.0000 BFGS: 52 16:17:26 -72.695610 0.0000 Minimization converged after 52 steps. Maximum force component: 4.375061721112744e-09 eV/Angstrom Maximum stress component: 5.413193607211052e-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 1.24336804e-34 8.69117403e-01] [5.45678080e-02 2.79757810e-35 1.30882597e-01] [4.45432192e-01 5.00000000e-01 8.69117403e-01] [5.54567808e-01 5.00000000e-01 1.30882597e-01] [4.42703098e-01 2.48673609e-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 0.00000000e+00 5.83934549e-02] [2.12529504e-01 0.00000000e+00 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 0.00000000e+00 4.20117934e-01] [7.76241395e-01 5.00000000e-01 5.79882066e-01] [2.23758605e-01 5.00000000e-01 4.20117934e-01]] cellpar = Cell([[13.876257836929119, -3.9834757268025674e-19, -0.05419506495333637], [-1.1031143621958807e-19, 3.8724051839858564, 4.726360698097675e-19], [0.7321317903364538, 7.581464470843928e-19, 6.373804388093519]]) forces = [[-2.31646424e-09 -1.42167502e-28 -1.69867633e-09] [ 2.31646424e-09 1.42167502e-28 1.69867633e-09] [-2.31646424e-09 -1.42167502e-28 -1.69867633e-09] [ 2.31646424e-09 1.42167502e-28 1.69867633e-09] [-3.62966141e-09 2.11699698e-28 8.93974859e-10] [ 3.62966141e-09 -2.11699698e-28 -8.93974859e-10] [-3.62966141e-09 2.11699698e-28 8.93974859e-10] [ 3.62966141e-09 -2.11699698e-28 -8.93974859e-10] [ 1.18504104e-10 1.12517366e-28 9.48218594e-10] [-1.18504104e-10 -1.12517366e-28 -9.48218594e-10] [ 1.18504104e-10 1.12517366e-28 9.48218594e-10] [-1.18504104e-10 -1.12517366e-28 -9.48218594e-10] [ 4.37506172e-09 3.54803565e-28 3.91449041e-09] [-4.37506172e-09 -3.54803565e-28 -3.91449041e-09] [ 4.37506172e-09 3.54803565e-28 3.91449041e-09] [-4.37506172e-09 -3.54803565e-28 -3.91449041e-09]] stress = [ 5.41319361e-11 -4.11425369e-11 3.43155076e-11 -4.47186477e-31 -1.57954707e-11 1.62947251e-30] energy per atom = -4.543475641089603 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0