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_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_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 15:15:47 -173.800718 0.9236 BFGS: 1 15:15:47 -173.882274 0.9115 BFGS: 2 15:15:47 -174.071969 0.8477 BFGS: 3 15:15:47 -174.158977 0.7774 BFGS: 4 15:15:47 -174.216652 0.7129 BFGS: 5 15:15:48 -174.276852 0.6542 BFGS: 6 15:15:48 -174.343241 0.5972 BFGS: 7 15:15:48 -174.414718 0.5449 BFGS: 8 15:15:48 -174.489057 0.4958 BFGS: 9 15:15:48 -174.564148 0.4517 BFGS: 10 15:15:48 -174.638226 0.4180 BFGS: 11 15:15:48 -174.709315 0.3945 BFGS: 12 15:15:48 -174.776069 0.3640 BFGS: 13 15:15:48 -174.837123 0.3282 BFGS: 14 15:15:48 -174.891346 0.2878 BFGS: 15 15:15:48 -174.937748 0.2431 BFGS: 16 15:15:48 -174.975437 0.1951 BFGS: 17 15:15:48 -175.004163 0.1437 BFGS: 18 15:15:48 -175.023430 0.0888 BFGS: 19 15:15:48 -175.032643 0.0580 BFGS: 20 15:15:48 -175.034008 0.0561 BFGS: 21 15:15:48 -175.035326 0.0389 BFGS: 22 15:15:49 -175.037019 0.0581 BFGS: 23 15:15:49 -175.037221 0.0632 BFGS: 24 15:15:49 -175.037460 0.0596 BFGS: 25 15:15:49 -175.037777 0.0533 BFGS: 26 15:15:49 -175.038018 0.0501 BFGS: 27 15:15:49 -175.038521 0.0471 BFGS: 28 15:15:49 -175.039391 0.0567 BFGS: 29 15:15:49 -175.040556 0.0630 BFGS: 30 15:15:49 -175.043824 0.0550 BFGS: 31 15:15:49 -175.045716 0.0432 BFGS: 32 15:15:49 -175.046408 0.0306 BFGS: 33 15:15:49 -175.046718 0.0180 BFGS: 34 15:15:50 -175.046850 0.0111 BFGS: 35 15:15:50 -175.046909 0.0064 BFGS: 36 15:15:50 -175.046934 0.0050 BFGS: 37 15:15:50 -175.046943 0.0030 BFGS: 38 15:15:50 -175.046945 0.0010 BFGS: 39 15:15:50 -175.046946 0.0002 BFGS: 40 15:15:50 -175.046946 0.0001 BFGS: 41 15:15:50 -175.046946 0.0001 BFGS: 42 15:15:50 -175.046946 0.0000 BFGS: 43 15:15:51 -175.046946 0.0000 BFGS: 44 15:15:51 -175.046946 0.0000 BFGS: 45 15:15:51 -175.046946 0.0000 BFGS: 46 15:15:51 -175.046946 0.0000 BFGS: 47 15:15:51 -175.046946 0.0000 BFGS: 48 15:15:51 -175.046946 0.0000 BFGS: 49 15:15:51 -175.046946 0.0000 BFGS: 50 15:15:51 -175.046946 0.0000 BFGS: 51 15:15:51 -175.046946 0.0000 Minimization converged after 51 steps. Maximum force component: 7.590578977000053e-09 eV/Angstrom Maximum stress component: 9.435251218875643e-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 6.13297712e-01] [6.66666663e-01 3.33333337e-01 6.13297712e-01] [6.66666663e-01 3.33333337e-01 3.86702288e-01] [3.33333330e-01 6.66666670e-01 3.86702288e-01] [7.62492944e-01 3.33333361e-09 4.51560285e-36] [9.99999997e-01 7.62492951e-01 0.00000000e+00] [2.37507049e-01 2.37507056e-01 0.00000000e+00] [2.37507049e-01 3.33333361e-09 1.83055100e-36] [9.99999997e-01 2.37507056e-01 0.00000000e+00] [7.62492944e-01 7.62492951e-01 4.90361911e-36] [8.67303203e-01 7.34606415e-01 5.00000000e-01] [2.65393585e-01 1.32696797e-01 5.00000000e-01] [8.67303203e-01 1.32696797e-01 5.00000000e-01] [1.32696791e-01 2.65393591e-01 5.00000000e-01] [7.34606409e-01 8.67303209e-01 5.00000000e-01] [1.32696791e-01 8.67303209e-01 5.00000000e-01] [3.79699988e-01 3.33333361e-09 8.13581051e-01] [9.99999997e-01 3.79699994e-01 8.13581051e-01] [6.20300006e-01 6.20300012e-01 8.13581051e-01] [6.20300006e-01 3.33333361e-09 8.13581051e-01] [9.99999997e-01 6.20300012e-01 8.13581051e-01] [3.79699988e-01 3.79699994e-01 8.13581051e-01] [9.99999997e-01 3.79699994e-01 1.86418949e-01] [3.79699988e-01 3.33333361e-09 1.86418949e-01] [6.20300006e-01 6.20300012e-01 1.86418949e-01] [9.99999997e-01 6.20300012e-01 1.86418949e-01] [6.20300006e-01 3.33333361e-09 1.86418949e-01] [3.79699988e-01 3.79699994e-01 1.86418949e-01] [7.90363870e-01 5.80727750e-01 6.88236718e-01] [4.19272250e-01 2.09636130e-01 6.88236718e-01] [7.90363870e-01 2.09636130e-01 6.88236718e-01] [2.09636123e-01 4.19272256e-01 6.88236718e-01] [5.80727744e-01 7.90363877e-01 6.88236718e-01] [2.09636123e-01 7.90363877e-01 6.88236718e-01] [5.80727744e-01 7.90363877e-01 3.11763282e-01] [2.09636123e-01 4.19272256e-01 3.11763282e-01] [2.09636123e-01 7.90363877e-01 3.11763282e-01] [4.19272250e-01 2.09636130e-01 3.11763282e-01] [7.90363870e-01 5.80727750e-01 3.11763282e-01] [7.90363870e-01 2.09636130e-01 3.11763282e-01]] cellpar = Cell([[10.0338597440276, 1.3562727400637774e-17, 4.1061121546406547e-38], [-5.0169298720138, 8.689577436337936, 2.8381334471138817e-37], [-1.7931194070450035e-36, -3.140856244940122e-36, 10.082683152975656]]) forces = [[ 3.29804987e-31 -2.36409517e-45 7.59057898e-09] [-9.06963713e-31 9.99668239e-31 7.59057898e-09] [-2.30863491e-30 1.14247799e-30 -7.59057898e-09] [ 1.34991988e-45 2.36454097e-45 -7.59057898e-09] [-1.94498926e-09 -2.62889126e-27 -7.95939374e-48] [ 9.72494630e-10 -1.68441011e-09 -5.50151110e-47] [ 9.72494630e-10 1.68441011e-09 6.29745047e-47] [ 1.94498926e-09 2.62931969e-27 1.65704887e-31] [-9.72494630e-10 1.68441011e-09 5.50151110e-47] [-9.72494630e-10 -1.68441011e-09 -6.29745047e-47] [-1.32889334e-25 6.14543956e-09 -3.31409773e-31] [-5.32210677e-09 -3.07271978e-09 3.31409773e-31] [ 5.32210677e-09 -3.07271978e-09 3.31409773e-31] [ 6.51627725e-25 -6.14543956e-09 -1.65704887e-31] [ 5.32210677e-09 3.07271978e-09 1.65704887e-31] [-5.32210677e-09 3.07271978e-09 8.58395662e-47] [-1.01881185e-09 -1.37698103e-27 1.43372608e-09] [ 5.09405926e-10 -8.82316945e-10 1.43372608e-09] [ 5.09405926e-10 8.82316945e-10 1.43372608e-09] [ 1.01881185e-09 1.37798069e-27 1.43372608e-09] [-5.09405926e-10 8.82316945e-10 1.43372608e-09] [-5.09405926e-10 -8.82316945e-10 1.43372608e-09] [ 5.09405926e-10 -8.82316945e-10 -1.43372608e-09] [-1.01881185e-09 -1.37683822e-27 -1.43372608e-09] [ 5.09405926e-10 8.82316945e-10 -1.43372608e-09] [-5.09405926e-10 8.82316945e-10 -1.43372608e-09] [ 1.01881185e-09 1.37698103e-27 -1.43372608e-09] [-5.09405926e-10 -8.82316945e-10 -1.43372608e-09] [ 9.29140310e-25 -6.67805451e-09 -5.39239819e-12] [ 5.78336485e-09 3.33902725e-09 -5.39239819e-12] [-5.78336485e-09 3.33902725e-09 -5.39239819e-12] [-7.18844141e-25 6.67805451e-09 -5.39239819e-12] [-5.78336485e-09 -3.33902725e-09 -5.39239819e-12] [ 5.78336485e-09 -3.33902725e-09 -5.39239819e-12] [-5.78336485e-09 -3.33902725e-09 5.39239819e-12] [-9.29140310e-25 6.67805451e-09 5.39239819e-12] [ 5.78336485e-09 -3.33902725e-09 5.39239819e-12] [ 5.78336485e-09 3.33902725e-09 5.39239819e-12] [ 2.00105751e-25 -6.67805451e-09 5.39239819e-12] [-5.78336485e-09 3.33902725e-09 5.39239819e-12]] stress = [ 1.16691782e-11 1.16691782e-11 -9.43525122e-11 4.68947719e-34 -4.87344765e-34 -1.31819601e-27] energy per atom = -4.3761736432953136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0