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: EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_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 16:16:38 -72.152245 0.7888 BFGS: 1 16:16:38 -72.195827 0.5622 BFGS: 2 16:16:38 -72.241262 0.1939 BFGS: 3 16:16:38 -72.247304 0.1496 BFGS: 4 16:16:38 -72.253692 0.0764 BFGS: 5 16:16:38 -72.254596 0.0795 BFGS: 6 16:16:38 -72.255988 0.0836 BFGS: 7 16:16:38 -72.257048 0.0797 BFGS: 8 16:16:38 -72.257985 0.0665 BFGS: 9 16:16:38 -72.258451 0.0530 BFGS: 10 16:16:38 -72.258737 0.0420 BFGS: 11 16:16:38 -72.258970 0.0339 BFGS: 12 16:16:38 -72.259236 0.0301 BFGS: 13 16:16:38 -72.259508 0.0305 BFGS: 14 16:16:38 -72.259741 0.0248 BFGS: 15 16:16:38 -72.259929 0.0315 BFGS: 16 16:16:38 -72.260131 0.0378 BFGS: 17 16:16:38 -72.260391 0.0390 BFGS: 18 16:16:38 -72.260662 0.0374 BFGS: 19 16:16:38 -72.260836 0.0309 BFGS: 20 16:16:38 -72.260913 0.0248 BFGS: 21 16:16:38 -72.260962 0.0206 BFGS: 22 16:16:38 -72.261027 0.0160 BFGS: 23 16:16:38 -72.261116 0.0192 BFGS: 24 16:16:38 -72.261210 0.0155 BFGS: 25 16:16:38 -72.261271 0.0108 BFGS: 26 16:16:38 -72.261294 0.0061 BFGS: 27 16:16:38 -72.261300 0.0039 BFGS: 28 16:16:38 -72.261301 0.0041 BFGS: 29 16:16:38 -72.261302 0.0043 BFGS: 30 16:16:38 -72.261304 0.0047 BFGS: 31 16:16:38 -72.261308 0.0052 BFGS: 32 16:16:38 -72.261317 0.0071 BFGS: 33 16:16:38 -72.261332 0.0084 BFGS: 34 16:16:38 -72.261346 0.0062 BFGS: 35 16:16:38 -72.261352 0.0022 BFGS: 36 16:16:38 -72.261353 0.0008 BFGS: 37 16:16:38 -72.261353 0.0008 BFGS: 38 16:16:38 -72.261353 0.0008 BFGS: 39 16:16:38 -72.261353 0.0008 BFGS: 40 16:16:38 -72.261353 0.0007 BFGS: 41 16:16:38 -72.261353 0.0009 BFGS: 42 16:16:38 -72.261354 0.0009 BFGS: 43 16:16:38 -72.261354 0.0005 BFGS: 44 16:16:38 -72.261354 0.0001 BFGS: 45 16:16:38 -72.261354 0.0000 BFGS: 46 16:16:38 -72.261354 0.0000 BFGS: 47 16:16:38 -72.261354 0.0000 BFGS: 48 16:16:38 -72.261354 0.0000 BFGS: 49 16:16:38 -72.261354 0.0000 BFGS: 50 16:16:38 -72.261354 0.0000 BFGS: 51 16:16:38 -72.261354 0.0000 BFGS: 52 16:16:38 -72.261354 0.0000 Minimization converged after 52 steps. Maximum force component: 4.483509990355074e-09 eV/Angstrom Maximum stress component: 3.666781339369806e-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 = [[9.44457332e-01 1.86482499e-34 8.71082782e-01] [5.55426679e-02 0.00000000e+00 1.28917218e-01] [4.44457332e-01 5.00000000e-01 8.71082782e-01] [5.55542668e-01 5.00000000e-01 1.28917218e-01] [4.42328662e-01 0.00000000e+00 6.54534554e-01] [5.57671338e-01 0.00000000e+00 3.45465446e-01] [9.42328662e-01 5.00000000e-01 6.54534554e-01] [5.76713385e-02 5.00000000e-01 3.45465446e-01] [7.87163929e-01 0.00000000e+00 5.96815113e-02] [2.12836071e-01 1.24321666e-34 9.40318489e-01] [2.87163929e-01 5.00000000e-01 5.96815113e-02] [7.12836071e-01 5.00000000e-01 9.40318489e-01] [2.75721473e-01 0.00000000e+00 5.80391651e-01] [7.24278527e-01 1.24321666e-35 4.19608349e-01] [7.75721473e-01 5.00000000e-01 5.80391651e-01] [2.24278527e-01 5.00000000e-01 4.19608349e-01]] cellpar = Cell([[13.861711548294599, 6.280021151437791e-19, -0.047052794391827704], [1.7062586976018108e-19, 3.872876715790586, 2.5451190844132115e-19], [0.7346093394649487, 4.467083855068421e-19, 6.3533912722496675]]) forces = [[-1.51905863e-09 7.45579745e-29 2.20940989e-09] [ 1.51905863e-09 -7.45579745e-29 -2.20940989e-09] [-1.51905863e-09 7.45579745e-29 2.20940989e-09] [ 1.51905863e-09 -7.45579745e-29 -2.20940989e-09] [ 3.51555210e-09 -1.31588303e-28 -4.48350999e-09] [-3.51555210e-09 1.31588303e-28 4.48350999e-09] [ 3.51555210e-09 -1.31588303e-28 -4.48350999e-09] [-3.51555210e-09 1.31588303e-28 4.48350999e-09] [ 1.67995174e-09 5.28464197e-29 -3.63346960e-10] [-1.67995174e-09 -5.28464197e-29 3.63346960e-10] [ 1.67995174e-09 5.28464197e-29 -3.63346960e-10] [-1.67995174e-09 -5.28464197e-29 3.63346960e-10] [-2.01787173e-09 -1.77640956e-28 -1.31869272e-09] [ 2.01787173e-09 1.77640956e-28 1.31869272e-09] [-2.01787173e-09 -1.77640956e-28 -1.31869272e-09] [ 2.01787173e-09 1.77640956e-28 1.31869272e-09]] stress = [-3.66678134e-11 2.43004858e-11 2.34488055e-12 1.62367019e-31 -3.81543264e-12 1.70036579e-30] energy per atom = -4.5163346032485805 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0