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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 15:22:19 -182.049058 0.847765 BFGS: 1 15:22:19 -182.141033 0.227026 BFGS: 2 15:22:20 -182.150389 0.128223 BFGS: 3 15:22:20 -182.153852 0.132330 BFGS: 4 15:22:20 -182.156594 0.133521 BFGS: 5 15:22:21 -182.158321 0.129038 BFGS: 6 15:22:21 -182.159890 0.120182 BFGS: 7 15:22:21 -182.161556 0.108001 BFGS: 8 15:22:22 -182.163739 0.090492 BFGS: 9 15:22:22 -182.165976 0.071836 BFGS: 10 15:22:22 -182.167836 0.057042 BFGS: 11 15:22:23 -182.169345 0.046937 BFGS: 12 15:22:23 -182.170845 0.057598 BFGS: 13 15:22:23 -182.172272 0.054315 BFGS: 14 15:22:23 -182.173272 0.033835 BFGS: 15 15:22:23 -182.173825 0.028439 BFGS: 16 15:22:23 -182.174141 0.022305 BFGS: 17 15:22:23 -182.174305 0.015565 BFGS: 18 15:22:23 -182.174363 0.015628 BFGS: 19 15:22:23 -182.174383 0.015640 BFGS: 20 15:22:24 -182.174408 0.015469 BFGS: 21 15:22:24 -182.174467 0.014752 BFGS: 22 15:22:24 -182.174597 0.018731 BFGS: 23 15:22:24 -182.174826 0.023420 BFGS: 24 15:22:24 -182.175078 0.020040 BFGS: 25 15:22:24 -182.175206 0.008527 BFGS: 26 15:22:24 -182.175228 0.001316 BFGS: 27 15:22:24 -182.175229 0.000072 BFGS: 28 15:22:24 -182.175229 0.000011 BFGS: 29 15:22:24 -182.175229 0.000001 BFGS: 30 15:22:25 -182.175229 0.000000 BFGS: 31 15:22:25 -182.175229 0.000000 BFGS: 32 15:22:25 -182.175229 0.000000 Minimization converged after 32 steps. Maximum force component: 7.260074053282119e-09 eV/Angstrom Maximum stress component: 4.223743615186189e-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 5.09258333e-37] [9.99999997e-01 7.59584142e-01 0.00000000e+00] [2.40415858e-01 2.40415865e-01 0.00000000e+00] [2.40415858e-01 3.33333361e-09 3.32697139e-36] [9.99999997e-01 2.40415865e-01 0.00000000e+00] [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([[10.198998044247048, 2.06914817713412e-18, 5.182533316193372e-39], [-5.099499022123524, 8.832591399465748, 1.6187918878939298e-37], [6.447039344922438e-37, -7.899298650894581e-37, 10.327091910940288]]) forces = [[-6.70465902e-31 1.16128101e-30 -1.46476511e-09] [-6.70465902e-31 1.11905365e-46 -1.46476511e-09] [ 3.35232951e-31 5.80640504e-31 1.46476511e-09] [-1.34093180e-30 -1.12313433e-46 1.46476511e-09] [ 1.85334299e-09 3.76582406e-28 9.41760334e-49] [-9.26671496e-10 1.60504211e-09 2.94163857e-47] [-9.26671496e-10 -1.60504211e-09 -3.03581460e-47] [-1.85334299e-09 -3.76001766e-28 -9.41760334e-49] [ 9.26671496e-10 -1.60504211e-09 -2.94163857e-47] [ 9.26671496e-10 1.60504211e-09 3.03581460e-47] [-3.90243933e-26 3.66543300e-10 6.82535178e-48] [-3.17435809e-10 -1.83271650e-10 -3.57397817e-48] [ 3.17435809e-10 -1.83271650e-10 -3.25137361e-48] [ 6.06965325e-27 -3.66543300e-10 -6.82535178e-48] [ 3.17435809e-10 1.83271650e-10 3.57397817e-48] [-3.17435809e-10 1.83271650e-10 3.25137361e-48] [ 7.26007405e-09 1.47290635e-27 1.37118581e-09] [-3.63003703e-09 6.28740856e-09 1.37118581e-09] [-3.63003703e-09 -6.28740856e-09 1.37118581e-09] [-7.26007405e-09 -1.47406763e-27 1.37118581e-09] [ 3.63003703e-09 -6.28740856e-09 1.37118581e-09] [ 3.63003703e-09 6.28740856e-09 1.37118581e-09] [-3.63003703e-09 6.28740856e-09 -1.37118581e-09] [ 7.26007405e-09 1.47406763e-27 -1.37118581e-09] [-3.63003703e-09 -6.28740856e-09 -1.37118581e-09] [ 3.63003703e-09 -6.28740856e-09 -1.37118581e-09] [-7.26007405e-09 -1.47522891e-27 -1.37118581e-09] [ 3.63003703e-09 6.28740856e-09 -1.37118581e-09] [ 4.97029925e-27 3.28840449e-11 -1.45136079e-09] [-2.84784183e-11 -1.64420225e-11 -1.45136079e-09] [ 2.84784183e-11 -1.64420225e-11 -1.45136079e-09] [-4.08213102e-27 -3.28840449e-11 -1.45136079e-09] [ 2.84784183e-11 1.64420225e-11 -1.45136079e-09] [-2.84784183e-11 1.64420225e-11 -1.45136079e-09] [ 2.84784183e-11 1.64420225e-11 1.45136079e-09] [-4.97029925e-27 -3.28840449e-11 1.45136079e-09] [-2.84784183e-11 1.64420225e-11 1.45136079e-09] [-2.84784183e-11 -1.64420225e-11 1.45136079e-09] [-5.61139179e-27 3.28840449e-11 1.45136079e-09] [ 2.84784183e-11 -1.64420225e-11 1.45136079e-09]] stress = [-1.69662914e-11 -1.69662914e-11 -4.22374362e-11 6.30610297e-34 -1.56035582e-34 3.65545224e-27] energy per atom = -4.554380730250641 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0