element(s): ['Ce', 'Si'] AFLOW prototype label: A5B4_tP36_92_a2b_2b Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0226', '1.8916685', '0.31191881', '0.37316865', '0.0073821887', '0.45215596', '0.12824279', '0.9853237', '0.87476711', '0.29206653', '0.92506848', '0.057619297', '0.20400539', '0.16310905', '0.69694704'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Ce', 'Si', 'Si'] representative atom coordinates = [[0.31191881 0.31191881 0. ] [0.37316865 0.00738219 0.45215596] [0.12824279 0.9853237 0.87476711] [0.29206653 0.92506848 0.0576193 ] [0.20400539 0.16310905 0.69694704]] spacegroup = 92 cell = [[8.0226, 0, 0], [0, 8.0226, 0], [0, 0, 15.1761]] ========================================= Step Time Energy fmax BFGS: 0 14:00:04 -713.655713 23.4181 BFGS: 1 14:00:04 -725.038595 13.8641 BFGS: 2 14:00:04 -732.918622 12.1423 BFGS: 3 14:00:04 -738.599227 6.9798 BFGS: 4 14:00:04 -741.973028 3.6475 BFGS: 5 14:00:04 -744.065409 2.5482 BFGS: 6 14:00:04 -745.483665 1.2672 BFGS: 7 14:00:04 -746.173361 1.3319 BFGS: 8 14:00:04 -746.345713 1.0575 BFGS: 9 14:00:04 -746.402302 0.4069 BFGS: 10 14:00:04 -746.413862 0.1035 BFGS: 11 14:00:04 -746.415218 0.0523 BFGS: 12 14:00:04 -746.415670 0.0326 BFGS: 13 14:00:04 -746.415841 0.0312 BFGS: 14 14:00:04 -746.415932 0.0290 BFGS: 15 14:00:04 -746.416006 0.0270 BFGS: 16 14:00:05 -746.416081 0.0245 BFGS: 17 14:00:05 -746.416155 0.0211 BFGS: 18 14:00:05 -746.416219 0.0165 BFGS: 19 14:00:05 -746.416274 0.0108 BFGS: 20 14:00:05 -746.416314 0.0095 BFGS: 21 14:00:05 -746.416330 0.0054 BFGS: 22 14:00:05 -746.416333 0.0015 BFGS: 23 14:00:05 -746.416333 0.0002 BFGS: 24 14:00:05 -746.416333 0.0001 BFGS: 25 14:00:05 -746.416333 0.0001 BFGS: 26 14:00:05 -746.416333 0.0000 BFGS: 27 14:00:05 -746.416333 0.0000 BFGS: 28 14:00:05 -746.416333 0.0000 BFGS: 29 14:00:05 -746.416333 0.0000 BFGS: 30 14:00:05 -746.416333 0.0000 BFGS: 31 14:00:06 -746.416333 0.0000 BFGS: 32 14:00:06 -746.416333 0.0000 BFGS: 33 14:00:06 -746.416333 0.0000 BFGS: 34 14:00:06 -746.416333 0.0000 BFGS: 35 14:00:06 -746.416333 0.0000 BFGS: 36 14:00:06 -746.416333 0.0000 Minimization converged after 36 steps. Maximum force component: 4.096433339063659e-09 eV/Angstrom Maximum stress component: 1.2761435607910206e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.31304722 0.31304722 0. ] [0.68695278 0.68695278 0.5 ] [0.18695278 0.81304722 0.25 ] [0.81304722 0.18695278 0.75 ] [0.36992798 0.02175953 0.45292995] [0.63007202 0.97824047 0.95292995] [0.47824047 0.86992798 0.70292995] [0.52175953 0.13007202 0.20292995] [0.13007202 0.52175953 0.79707005] [0.86992798 0.47824047 0.29707005] [0.02175953 0.36992798 0.54707005] [0.97824047 0.63007202 0.04707005] [0.12691429 0.96130554 0.88179053] [0.87308571 0.03869446 0.38179053] [0.53869446 0.62691429 0.13179053] [0.46130554 0.37308571 0.63179053] [0.37308571 0.46130554 0.36820947] [0.62691429 0.53869446 0.86820947] [0.96130554 0.12691429 0.11820947] [0.03869446 0.87308571 0.61820947] [0.29851774 0.91540669 0.0619452 ] [0.70148226 0.08459331 0.5619452 ] [0.58459331 0.79851774 0.3119452 ] [0.41540669 0.20148226 0.8119452 ] [0.20148226 0.41540669 0.1880548 ] [0.79851774 0.58459331 0.6880548 ] [0.91540669 0.29851774 0.9380548 ] [0.08459331 0.70148226 0.4380548 ] [0.19866522 0.16614177 0.71840297] [0.80133478 0.83385823 0.21840297] [0.33385823 0.69866522 0.96840297] [0.66614177 0.30133478 0.46840297] [0.30133478 0.66614177 0.53159703] [0.69866522 0.33385823 0.03159703] [0.16614177 0.19866522 0.28159703] [0.83385823 0.80133478 0.78159703]] cellpar = Cell([[8.064872144301088, -1.338832659983236e-35, -4.153848582912563e-38], [-2.630374923141627e-35, 8.064872144301093, 1.7155731647902045e-18], [-6.093621977796876e-36, 3.2365226044739055e-18, 15.258010839064488]]) forces = [[-8.89674934e-10 -8.89674934e-10 -1.77216700e-28] [ 8.89674934e-10 8.89674934e-10 1.89253148e-28] [ 8.89674934e-10 -8.89674934e-10 -1.78533186e-28] [-8.89674934e-10 8.89674934e-10 1.89253148e-28] [ 1.06459276e-09 4.98515029e-10 -1.50225217e-09] [-1.06459276e-09 -4.98515029e-10 -1.50225217e-09] [-4.98515029e-10 1.06459276e-09 -1.50225217e-09] [ 4.98515029e-10 -1.06459276e-09 -1.50225217e-09] [-1.06459276e-09 4.98515029e-10 1.50225217e-09] [ 1.06459276e-09 -4.98515029e-10 1.50225217e-09] [ 4.98515029e-10 1.06459276e-09 1.50225217e-09] [-4.98515029e-10 -1.06459276e-09 1.50225217e-09] [ 1.29254412e-09 4.09643334e-09 1.60403918e-09] [-1.29254412e-09 -4.09643334e-09 1.60403918e-09] [-4.09643334e-09 1.29254412e-09 1.60403918e-09] [ 4.09643334e-09 -1.29254412e-09 1.60403918e-09] [-1.29254412e-09 4.09643334e-09 -1.60403918e-09] [ 1.29254412e-09 -4.09643334e-09 -1.60403918e-09] [ 4.09643334e-09 1.29254412e-09 -1.60403918e-09] [-4.09643334e-09 -1.29254412e-09 -1.60403918e-09] [ 3.14566898e-09 -3.60268381e-10 -7.31250317e-10] [-3.14566898e-09 3.60268381e-10 -7.31250317e-10] [ 3.60268381e-10 3.14566898e-09 -7.31250317e-10] [-3.60268381e-10 -3.14566898e-09 -7.31250317e-10] [-3.14566898e-09 -3.60268381e-10 7.31250317e-10] [ 3.14566898e-09 3.60268381e-10 7.31250317e-10] [-3.60268381e-10 3.14566898e-09 7.31250317e-10] [ 3.60268381e-10 -3.14566898e-09 7.31250317e-10] [-1.99809378e-09 1.39102159e-09 -2.02280223e-09] [ 1.99809378e-09 -1.39102159e-09 -2.02280223e-09] [-1.39102159e-09 -1.99809378e-09 -2.02280223e-09] [ 1.39102159e-09 1.99809378e-09 -2.02280223e-09] [ 1.99809378e-09 1.39102159e-09 2.02280223e-09] [-1.99809378e-09 -1.39102159e-09 2.02280223e-09] [ 1.39102159e-09 -1.99809378e-09 2.02280223e-09] [-1.39102159e-09 1.99809378e-09 2.02280223e-09]] stress = [ 1.27614356e-10 1.27614356e-10 -4.16737700e-11 -5.65298776e-27 1.28213874e-32 7.11729976e-49] energy per atom = -20.733787037962223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0