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 14:23:40 -182.049058 0.847765 BFGS: 1 14:23:40 -182.141033 0.227026 BFGS: 2 14:23:41 -182.150389 0.128223 BFGS: 3 14:23:42 -182.153852 0.132330 BFGS: 4 14:23:42 -182.156594 0.133521 BFGS: 5 14:23:43 -182.158321 0.129038 BFGS: 6 14:23:43 -182.159890 0.120182 BFGS: 7 14:23:44 -182.161556 0.108001 BFGS: 8 14:23:44 -182.163739 0.090492 BFGS: 9 14:23:45 -182.165976 0.071836 BFGS: 10 14:23:46 -182.167836 0.057042 BFGS: 11 14:23:46 -182.169345 0.046937 BFGS: 12 14:23:46 -182.170845 0.057598 BFGS: 13 14:23:47 -182.172272 0.054315 BFGS: 14 14:23:47 -182.173272 0.033835 BFGS: 15 14:23:47 -182.173825 0.028439 BFGS: 16 14:23:48 -182.174141 0.022305 BFGS: 17 14:23:48 -182.174305 0.015565 BFGS: 18 14:23:48 -182.174363 0.015628 BFGS: 19 14:23:49 -182.174383 0.015640 BFGS: 20 14:23:49 -182.174408 0.015469 BFGS: 21 14:23:49 -182.174467 0.014752 BFGS: 22 14:23:50 -182.174597 0.018731 BFGS: 23 14:23:50 -182.174826 0.023420 BFGS: 24 14:23:51 -182.175078 0.020040 BFGS: 25 14:23:51 -182.175206 0.008527 BFGS: 26 14:23:51 -182.175228 0.001316 BFGS: 27 14:23:51 -182.175229 0.000072 BFGS: 28 14:23:51 -182.175229 0.000011 BFGS: 29 14:23:51 -182.175229 0.000001 BFGS: 30 14:23:52 -182.175229 0.000000 BFGS: 31 14:23:52 -182.175229 0.000000 BFGS: 32 14:23:53 -182.175229 0.000000 Minimization converged after 32 steps. Maximum force component: 7.2600887152149496e-09 eV/Angstrom Maximum stress component: 4.2237111797867594e-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 6.27523425e-38] [2.40415858e-01 2.40415865e-01 0.00000000e+00] [2.40415858e-01 3.33333361e-09 3.18152208e-37] [9.99999997e-01 2.40415865e-01 1.08387865e-36] [7.59584135e-01 7.59584142e-01 8.00987643e-37] [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([[10.19899804424705, -1.265804815990495e-19, -6.425477172346035e-38], [-5.099499022123525, 8.832591399465754, 2.8739168338502677e-38], [-6.014101597593666e-38, 9.152648864855376e-37, 10.32709191094029]]) forces = [[-8.38082378e-31 -2.90320252e-31 -1.46476517e-09] [ 2.35710669e-31 -4.08262854e-31 -1.46476517e-09] [ 1.52950034e-30 -3.26610283e-31 1.46476517e-09] [ 1.04760297e-31 1.08870094e-31 1.46476517e-09] [ 1.85332472e-09 -2.34372238e-29 -1.16761427e-47] [-9.26662361e-10 1.60502629e-09 5.22237684e-48] [-9.26662361e-10 -1.60502629e-09 6.45376589e-48] [-1.85332472e-09 2.31593782e-29 1.16761427e-47] [ 9.26662361e-10 -1.60502629e-09 -5.22237684e-48] [ 9.26662361e-10 1.60502629e-09 -6.45376589e-48] [-4.03015817e-26 3.66529177e-10 -1.40602064e-49] [-3.17423578e-10 -1.83264588e-10 2.07010331e-48] [ 3.17423578e-10 -1.83264588e-10 -1.92950125e-48] [-1.13972066e-26 -3.66529177e-10 1.40602064e-49] [ 3.17423578e-10 1.83264588e-10 -2.07010331e-48] [-3.17423578e-10 1.83264588e-10 1.92950125e-48] [ 7.26008872e-09 -8.86538701e-29 1.37120188e-09] [-3.63004436e-09 6.28742126e-09 1.37120188e-09] [-3.63004436e-09 -6.28742126e-09 1.37120188e-09] [-7.26008872e-09 9.32989941e-29 1.37120188e-09] [ 3.63004436e-09 -6.28742126e-09 1.37120188e-09] [ 3.63004436e-09 6.28742126e-09 1.37120188e-09] [-3.63004436e-09 6.28742126e-09 -1.37120188e-09] [ 7.26008872e-09 -9.32989941e-29 -1.37120188e-09] [-3.63004436e-09 -6.28742126e-09 -1.37120188e-09] [ 3.63004436e-09 -6.28742126e-09 -1.37120188e-09] [-7.26008872e-09 8.80732296e-29 -1.37120188e-09] [ 3.63004436e-09 6.28742126e-09 -1.37120188e-09] [ 1.58344829e-27 3.28881565e-11 -1.45137332e-09] [-2.84819790e-11 -1.64440782e-11 -1.45137332e-09] [ 2.84819790e-11 -1.64440782e-11 -1.45137332e-09] [-1.58344829e-27 -3.28881565e-11 -1.45137332e-09] [ 2.84819790e-11 1.64440782e-11 -1.45137332e-09] [-2.84819790e-11 1.64440782e-11 -1.45137332e-09] [ 2.84819790e-11 1.64440782e-11 1.45137332e-09] [-1.58344829e-27 -3.28881565e-11 1.45137332e-09] [-2.84819790e-11 1.64440782e-11 1.45137332e-09] [-2.84819790e-11 -1.64440782e-11 1.45137332e-09] [ 1.58344829e-27 3.28881565e-11 1.45137332e-09] [ 2.84819790e-11 -1.64440782e-11 1.45137332e-09]] stress = [-1.69664761e-11 -1.69664761e-11 -4.22371118e-11 9.00871853e-34 -3.12071164e-34 -5.22040406e-28] energy per atom = -4.55438073025064 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0