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 23:11:27 -182.049058 0.847765 BFGS: 1 23:11:27 -182.141033 0.227026 BFGS: 2 23:11:28 -182.150389 0.128223 BFGS: 3 23:11:28 -182.153852 0.132330 BFGS: 4 23:11:28 -182.156594 0.133521 BFGS: 5 23:11:29 -182.158321 0.129038 BFGS: 6 23:11:29 -182.159890 0.120182 BFGS: 7 23:11:29 -182.161556 0.108001 BFGS: 8 23:11:29 -182.163739 0.090492 BFGS: 9 23:11:29 -182.165976 0.071836 BFGS: 10 23:11:29 -182.167836 0.057042 BFGS: 11 23:11:29 -182.169345 0.046937 BFGS: 12 23:11:29 -182.170845 0.057598 BFGS: 13 23:11:29 -182.172272 0.054315 BFGS: 14 23:11:29 -182.173272 0.033835 BFGS: 15 23:11:30 -182.173825 0.028439 BFGS: 16 23:11:30 -182.174141 0.022305 BFGS: 17 23:11:30 -182.174305 0.015565 BFGS: 18 23:11:30 -182.174363 0.015628 BFGS: 19 23:11:30 -182.174383 0.015640 BFGS: 20 23:11:30 -182.174408 0.015469 BFGS: 21 23:11:30 -182.174467 0.014752 BFGS: 22 23:11:30 -182.174597 0.018731 BFGS: 23 23:11:30 -182.174826 0.023420 BFGS: 24 23:11:30 -182.175078 0.020040 BFGS: 25 23:11:30 -182.175206 0.008527 BFGS: 26 23:11:30 -182.175228 0.001316 BFGS: 27 23:11:30 -182.175229 0.000072 BFGS: 28 23:11:30 -182.175229 0.000011 BFGS: 29 23:11:31 -182.175229 0.000001 BFGS: 30 23:11:31 -182.175229 0.000000 BFGS: 31 23:11:31 -182.175229 0.000000 BFGS: 32 23:11:31 -182.175229 0.000000 Minimization converged after 32 steps. Maximum force component: 7.260089460979014e-09 eV/Angstrom Maximum stress component: 4.2237400051469885e-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 3.30373459e-37] [9.99999997e-01 7.59584142e-01 1.21149668e-36] [2.40415858e-01 2.40415865e-01 1.70626585e-37] [2.40415858e-01 3.33333361e-09 6.97820747e-37] [9.99999997e-01 2.40415865e-01 0.00000000e+00] [7.59584135e-01 7.59584142e-01 1.87381134e-36] [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([[10.198998044247045, 3.585185062338135e-18, 2.367217120319712e-38], [-5.099499022123522, 8.832591399465748, 1.1981639586702698e-37], [-3.427057234374164e-37, -6.91386687622288e-38, 10.327091910940288]]) forces = [[-1.00569885e-30 1.74192151e-30 -1.46474866e-09] [ 6.70465902e-31 1.00420048e-47 -1.46474866e-09] [ 6.70465902e-31 -9.57063604e-48 1.46474866e-09] [-2.01139771e-30 -1.05133735e-47 1.46474866e-09] [ 1.85335372e-09 6.51496946e-28 4.30168791e-48] [-9.26676861e-10 1.60505141e-09 2.17729391e-47] [-9.26676861e-10 -1.60505141e-09 -2.60746270e-47] [-1.85335372e-09 -6.51496946e-28 -4.30168791e-48] [ 9.26676861e-10 -1.60505141e-09 -2.17729391e-47] [ 9.26676861e-10 1.60505141e-09 2.60746270e-47] [ 2.55579949e-27 3.66504101e-10 1.69721647e-31] [-3.17401862e-10 -1.83252051e-10 -8.48608237e-32] [ 3.17401862e-10 -1.83252051e-10 -1.99472901e-48] [-2.55579949e-27 -3.66504101e-10 -4.24304118e-32] [ 3.17401862e-10 1.83252051e-10 -2.12152059e-32] [-3.17401862e-10 1.83252051e-10 8.48608237e-32] [ 7.26008946e-09 2.55063873e-27 1.37116862e-09] [-3.63004473e-09 6.28742191e-09 1.37116862e-09] [-3.63004473e-09 -6.28742191e-09 1.37116862e-09] [-7.26008946e-09 -2.55180001e-27 1.37116862e-09] [ 3.63004473e-09 -6.28742191e-09 1.37116862e-09] [ 3.63004473e-09 6.28742191e-09 1.37116862e-09] [-3.63004473e-09 6.28742191e-09 -1.37116862e-09] [ 7.26008946e-09 2.55281613e-27 -1.37116862e-09] [-3.63004473e-09 -6.28742191e-09 -1.37116862e-09] [ 3.63004473e-09 -6.28742191e-09 -1.37116862e-09] [-7.26008946e-09 -2.55121937e-27 -1.37116862e-09] [ 3.63004473e-09 6.28742191e-09 -1.37116862e-09] [-8.77128126e-28 3.29035604e-11 -1.45136487e-09] [-2.84953192e-11 -1.64517802e-11 -1.45136487e-09] [ 2.84953192e-11 -1.64517802e-11 -1.45136487e-09] [ 2.65346460e-27 -3.29035604e-11 -1.45136487e-09] [ 2.84953192e-11 1.64517802e-11 -1.45136487e-09] [-2.84953192e-11 1.64517802e-11 -1.45136487e-09] [ 2.84953192e-11 1.64517802e-11 1.45136487e-09] [-5.58522041e-27 -3.29035604e-11 1.45136487e-09] [-2.84953192e-11 1.64517802e-11 1.45136487e-09] [-2.84953192e-11 -1.64517802e-11 1.45136487e-09] [-8.77128126e-28 3.29035604e-11 1.45136487e-09] [ 2.84953192e-11 -1.64517802e-11 1.45136487e-09]] stress = [-1.69664781e-11 -1.69664781e-11 -4.22374001e-11 1.08104622e-33 6.24142328e-34 5.21866138e-27] energy per atom = -4.554380730250644 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0