element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:16:30 -182.049058 0.8478 BFGS: 1 15:16:30 -182.141033 0.2270 BFGS: 2 15:16:30 -182.150389 0.1282 BFGS: 3 15:16:30 -182.153852 0.1323 BFGS: 4 15:16:30 -182.156594 0.1335 BFGS: 5 15:16:30 -182.158321 0.1290 BFGS: 6 15:16:30 -182.159890 0.1202 BFGS: 7 15:16:31 -182.161556 0.1080 BFGS: 8 15:16:31 -182.163739 0.0905 BFGS: 9 15:16:31 -182.165976 0.0718 BFGS: 10 15:16:31 -182.167836 0.0570 BFGS: 11 15:16:32 -182.169345 0.0469 BFGS: 12 15:16:33 -182.170845 0.0576 BFGS: 13 15:16:33 -182.172272 0.0543 BFGS: 14 15:16:33 -182.173272 0.0338 BFGS: 15 15:16:34 -182.173825 0.0284 BFGS: 16 15:16:34 -182.174141 0.0223 BFGS: 17 15:16:35 -182.174305 0.0156 BFGS: 18 15:16:35 -182.174363 0.0156 BFGS: 19 15:16:36 -182.174383 0.0156 BFGS: 20 15:16:36 -182.174408 0.0155 BFGS: 21 15:16:36 -182.174467 0.0148 BFGS: 22 15:16:37 -182.174597 0.0187 BFGS: 23 15:16:37 -182.174826 0.0234 BFGS: 24 15:16:37 -182.175078 0.0200 BFGS: 25 15:16:37 -182.175206 0.0085 BFGS: 26 15:16:38 -182.175228 0.0013 BFGS: 27 15:16:38 -182.175229 0.0001 BFGS: 28 15:16:38 -182.175229 0.0000 BFGS: 29 15:16:38 -182.175229 0.0000 BFGS: 30 15:16:38 -182.175229 0.0000 BFGS: 31 15:16:38 -182.175229 0.0000 BFGS: 32 15:16:39 -182.175229 0.0000 Minimization converged after 32 steps. Maximum force component: 7.260099807852259e-09 eV/Angstrom Maximum stress component: 4.223717334197378e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.12464167e-01] [6.66666663e-01 3.33333337e-01 6.12464167e-01] [6.66666663e-01 3.33333337e-01 3.87535833e-01] [3.33333330e-01 6.66666670e-01 3.87535833e-01] [7.59584135e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.59584142e-01 0.00000000e+00] [2.40415858e-01 2.40415865e-01 5.55217956e-36] [2.40415858e-01 3.33333361e-09 2.89946155e-37] [9.99999997e-01 2.40415865e-01 2.26775546e-36] [7.59584135e-01 7.59584142e-01 0.00000000e+00] [8.67016784e-01 7.34033578e-01 5.00000000e-01] [2.65966422e-01 1.32983216e-01 5.00000000e-01] [8.67016784e-01 1.32983216e-01 5.00000000e-01] [1.32983210e-01 2.65966429e-01 5.00000000e-01] [7.34033571e-01 8.67016790e-01 5.00000000e-01] [1.32983210e-01 8.67016790e-01 5.00000000e-01] [3.80796739e-01 3.33333361e-09 8.12404365e-01] [9.99999997e-01 3.80796746e-01 8.12404365e-01] [6.19203254e-01 6.19203261e-01 8.12404365e-01] [6.19203254e-01 3.33333361e-09 8.12404365e-01] [9.99999997e-01 6.19203261e-01 8.12404365e-01] [3.80796739e-01 3.80796746e-01 8.12404365e-01] [9.99999997e-01 3.80796746e-01 1.87595635e-01] [3.80796739e-01 3.33333361e-09 1.87595635e-01] [6.19203254e-01 6.19203261e-01 1.87595635e-01] [9.99999997e-01 6.19203261e-01 1.87595635e-01] [6.19203254e-01 3.33333361e-09 1.87595635e-01] [3.80796739e-01 3.80796746e-01 1.87595635e-01] [7.90887981e-01 5.81775972e-01 6.86690142e-01] [4.18224028e-01 2.09112019e-01 6.86690142e-01] [7.90887981e-01 2.09112019e-01 6.86690142e-01] [2.09112013e-01 4.18224035e-01 6.86690142e-01] [5.81775965e-01 7.90887987e-01 6.86690142e-01] [2.09112013e-01 7.90887987e-01 6.86690142e-01] [5.81775965e-01 7.90887987e-01 3.13309858e-01] [2.09112013e-01 4.18224035e-01 3.13309858e-01] [2.09112013e-01 7.90887987e-01 3.13309858e-01] [4.18224028e-01 2.09112019e-01 3.13309858e-01] [7.90887981e-01 5.81775972e-01 3.13309858e-01] [7.90887981e-01 2.09112019e-01 3.13309858e-01]] cellpar = Cell([[10.198998044247052, 1.8986672318554226e-18, -3.255638313052435e-38], [-5.099499022123526, 8.832591399465754, -2.876597122992903e-38], [7.423338473983107e-38, 9.844197922285482e-37, 10.327091910940288]]) forces = [[-2.68186361e-30 5.80640504e-31 -1.46476078e-09] [ 1.73902093e-30 -6.89510598e-31 -1.46476078e-09] [ 1.84378123e-30 -8.70960756e-31 1.46476078e-09] [-1.34093180e-30 1.39377238e-46 1.46476078e-09] [ 1.85334910e-09 3.44442781e-28 -1.69721647e-31] [-9.26674550e-10 1.60504740e-09 -5.22731612e-48] [-9.26674550e-10 -1.60504740e-09 1.11434211e-47] [-1.85334910e-09 -3.44733101e-28 5.91610500e-48] [ 9.26674550e-10 -1.60504740e-09 1.69721647e-31] [ 9.26674550e-10 1.60504740e-09 -1.11434211e-47] [ 8.11340856e-27 3.66504115e-10 -1.86908579e-48] [-3.17401874e-10 -1.83252058e-10 -8.48608237e-32] [ 3.17401874e-10 -1.83252058e-10 -1.69721647e-31] [-5.98121968e-26 -3.66504115e-10 1.86908579e-48] [ 3.17401874e-10 1.83252058e-10 8.48608237e-32] [-3.17401874e-10 1.83252058e-10 1.69721647e-31] [ 7.26009981e-09 1.35068471e-27 1.37119295e-09] [-3.63004990e-09 6.28743087e-09 1.37119295e-09] [-3.63004990e-09 -6.28743087e-09 1.37119295e-09] [-7.26009981e-09 -1.35097503e-27 1.37119295e-09] [ 3.63004990e-09 -6.28743087e-09 1.37119295e-09] [ 3.63004990e-09 6.28743087e-09 1.37119295e-09] [-3.63004990e-09 6.28743087e-09 -1.37119295e-09] [ 7.26009981e-09 1.35184599e-27 -1.37119295e-09] [-3.63004990e-09 -6.28743087e-09 -1.37119295e-09] [ 3.63004990e-09 -6.28743087e-09 -1.37119295e-09] [-7.26009981e-09 -1.35213631e-27 -1.37119295e-09] [ 3.63004990e-09 6.28743087e-09 -1.37119295e-09] [-4.19730580e-27 3.28979379e-11 -1.45138534e-09] [-2.84904500e-11 -1.64489690e-11 -1.45138534e-09] [ 2.84904500e-11 -1.64489690e-11 -1.45138534e-09] [ 9.66131531e-28 -3.28979379e-11 -1.45138534e-09] [ 2.84904500e-11 1.64489690e-11 -1.45138534e-09] [-2.84904500e-11 1.64489690e-11 -1.45138534e-09] [ 2.84904500e-11 1.64489690e-11 1.45138534e-09] [ 4.19730580e-27 -3.28979379e-11 1.45138534e-09] [-2.84904500e-11 1.64489690e-11 1.45138534e-09] [-2.84904500e-11 -1.64489690e-11 1.45138534e-09] [-5.08547404e-27 3.28979379e-11 1.45138534e-09] [ 2.84904500e-11 -1.64489690e-11 1.45138534e-09]] stress = [-1.69663578e-11 -1.69663578e-11 -4.22371733e-11 7.20697483e-34 3.12071164e-34 1.40123281e-27] energy per atom = -4.554380730250637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0