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 14:22:11 -173.800718 0.923612 BFGS: 1 14:22:11 -173.882274 0.911529 BFGS: 2 14:22:11 -174.071969 0.847666 BFGS: 3 14:22:11 -174.158977 0.777385 BFGS: 4 14:22:11 -174.216652 0.712909 BFGS: 5 14:22:11 -174.276852 0.654200 BFGS: 6 14:22:11 -174.343241 0.597190 BFGS: 7 14:22:11 -174.414718 0.544937 BFGS: 8 14:22:11 -174.489057 0.495797 BFGS: 9 14:22:12 -174.564148 0.451737 BFGS: 10 14:22:12 -174.638226 0.417985 BFGS: 11 14:22:12 -174.709315 0.394450 BFGS: 12 14:22:12 -174.776069 0.364009 BFGS: 13 14:22:12 -174.837123 0.328160 BFGS: 14 14:22:12 -174.891346 0.287767 BFGS: 15 14:22:12 -174.937748 0.243088 BFGS: 16 14:22:13 -174.975437 0.195087 BFGS: 17 14:22:13 -175.004163 0.143667 BFGS: 18 14:22:13 -175.023430 0.088794 BFGS: 19 14:22:13 -175.032643 0.057953 BFGS: 20 14:22:13 -175.034008 0.056052 BFGS: 21 14:22:13 -175.035326 0.038900 BFGS: 22 14:22:13 -175.037019 0.058128 BFGS: 23 14:22:13 -175.037221 0.063167 BFGS: 24 14:22:13 -175.037460 0.059626 BFGS: 25 14:22:13 -175.037777 0.053279 BFGS: 26 14:22:13 -175.038018 0.050118 BFGS: 27 14:22:13 -175.038521 0.047102 BFGS: 28 14:22:13 -175.039391 0.056690 BFGS: 29 14:22:13 -175.040556 0.063047 BFGS: 30 14:22:13 -175.043824 0.054953 BFGS: 31 14:22:13 -175.045716 0.043193 BFGS: 32 14:22:13 -175.046408 0.030561 BFGS: 33 14:22:13 -175.046718 0.018036 BFGS: 34 14:22:14 -175.046850 0.011115 BFGS: 35 14:22:14 -175.046909 0.006449 BFGS: 36 14:22:14 -175.046934 0.005028 BFGS: 37 14:22:14 -175.046943 0.002983 BFGS: 38 14:22:14 -175.046945 0.001004 BFGS: 39 14:22:14 -175.046946 0.000241 BFGS: 40 14:22:14 -175.046946 0.000097 BFGS: 41 14:22:14 -175.046946 0.000065 BFGS: 42 14:22:14 -175.046946 0.000023 BFGS: 43 14:22:14 -175.046946 0.000005 BFGS: 44 14:22:14 -175.046946 0.000001 BFGS: 45 14:22:14 -175.046946 0.000000 BFGS: 46 14:22:14 -175.046946 0.000000 BFGS: 47 14:22:14 -175.046946 0.000000 BFGS: 48 14:22:14 -175.046946 0.000000 BFGS: 49 14:22:14 -175.046946 0.000000 BFGS: 50 14:22:14 -175.046946 0.000000 BFGS: 51 14:22:14 -175.046946 0.000000 Minimization converged after 51 steps. Maximum force component: 7.590586972774233e-09 eV/Angstrom Maximum stress component: 9.435243136344859e-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 0.00000000e+00] [9.99999997e-01 7.62492951e-01 0.00000000e+00] [2.37507049e-01 2.37507056e-01 0.00000000e+00] [2.37507049e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.37507056e-01 6.43119125e-36] [7.62492944e-01 7.62492951e-01 9.59263079e-37] [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([[10.033859744027598, 1.55102608645438e-17, -1.4031127980775742e-37], [-5.016929872013799, 8.689577436337927, -2.5569633703570455e-37], [6.47527740986442e-36, 6.955178581435054e-36, 10.08268315297566]]) forces = [[ 4.87480918e-45 5.23609511e-45 7.59058697e-09] [-2.88579363e-31 4.99834119e-31 7.59058697e-09] [ 1.85515305e-31 -3.57024371e-32 -7.59058697e-09] [-4.87480918e-45 -5.23609511e-45 -7.59058697e-09] [-1.94500636e-09 -3.00643260e-27 2.71985395e-47] [ 9.72503178e-10 -1.68442491e-09 4.95652733e-47] [ 9.72503178e-10 1.68442491e-09 -7.67638129e-47] [ 1.94500636e-09 3.00643260e-27 -2.71985395e-47] [-9.72503178e-10 1.68442491e-09 -4.95652733e-47] [-9.72503178e-10 -1.68442491e-09 7.67638129e-47] [-6.37980980e-26 6.14538846e-09 -2.30446992e-46] [-5.32206253e-09 -3.07269423e-09 1.89646043e-46] [ 5.32206253e-09 -3.07269423e-09 4.08009483e-47] [-4.13499863e-26 -6.14538846e-09 2.30446992e-46] [ 5.32206253e-09 3.07269423e-09 -1.89646043e-46] [-5.32206253e-09 3.07269423e-09 -4.08009483e-47] [-1.01879134e-09 -1.57483958e-27 1.43372105e-09] [ 5.09395670e-10 -8.82299182e-10 1.43372105e-09] [ 5.09395670e-10 8.82299182e-10 1.43372105e-09] [ 1.01879134e-09 1.57541082e-27 1.43372105e-09] [-5.09395670e-10 8.82299182e-10 1.43372105e-09] [-5.09395670e-10 -8.82299182e-10 1.43372105e-09] [ 5.09395670e-10 -8.82299182e-10 -1.43372105e-09] [-1.01879134e-09 -1.57512520e-27 -1.43372105e-09] [ 5.09395670e-10 8.82299182e-10 -1.43372105e-09] [-5.09395670e-10 8.82299182e-10 -1.43372105e-09] [ 1.01879134e-09 1.57369710e-27 -1.43372105e-09] [-5.09395670e-10 -8.82299182e-10 -1.43372105e-09] [ 1.14500734e-25 -6.67805636e-09 -5.40529933e-12] [ 5.78336646e-09 3.33902818e-09 -5.40529933e-12] [-5.78336646e-09 3.33902818e-09 -5.40529933e-12] [ 9.22976047e-25 6.67805636e-09 -5.40529933e-12] [-5.78336646e-09 -3.33902818e-09 -5.40529933e-12] [ 5.78336646e-09 -3.33902818e-09 -5.40529933e-12] [-5.78336646e-09 -3.33902818e-09 5.40529933e-12] [-1.14500734e-25 6.67805636e-09 5.40529933e-12] [ 5.78336646e-09 -3.33902818e-09 5.40529933e-12] [ 5.78336646e-09 3.33902818e-09 5.40529933e-12] [-9.22976047e-25 -6.67805636e-09 5.40529933e-12] [-5.78336646e-09 3.33902818e-09 5.40529933e-12]] stress = [ 1.16684430e-11 1.16684430e-11 -9.43524314e-11 1.40684316e-34 -8.12241275e-35 2.30314707e-27] energy per atom = -4.376173643295316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0