element(s):
['Al', 'U']
AFLOW prototype label:
A4B_oI20_74_aeh_e
Parameter names:
['a', 'b/a', 'c/a', 'z2', 'z3', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4357', '1.4448452', '3.1495593', '0.61439661', '0.38647055', '0.9610302', '0.19764694']
model name:
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'U']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.25 0.61439661]
[0. 0.9610302 0.19764694]
[0. 0.25 0.38647055]]
spacegroup = 74
cell = [[4.4357, 0, 0], [0, 6.4089, 0], [0, 0, 13.9705]]
=========================================
Step Time Energy fmax
BFGS: 0 15:48:11 -78.114370 0.839303
BFGS: 1 15:48:12 -78.169076 0.832281
BFGS: 2 15:48:12 -78.293565 0.786337
BFGS: 3 15:48:12 -78.324886 0.721163
BFGS: 4 15:48:12 -78.359302 0.689777
BFGS: 5 15:48:12 -78.418281 0.627044
BFGS: 6 15:48:12 -78.467305 0.562134
BFGS: 7 15:48:12 -78.507151 0.494886
BFGS: 8 15:48:12 -78.538499 0.425226
BFGS: 9 15:48:12 -78.561766 0.353294
BFGS: 10 15:48:12 -78.577317 0.279493
BFGS: 11 15:48:12 -78.586043 0.242181
BFGS: 12 15:48:12 -78.590141 0.276297
BFGS: 13 15:48:12 -78.595765 0.297849
BFGS: 14 15:48:12 -78.605050 0.300415
BFGS: 15 15:48:12 -78.613067 0.268904
BFGS: 16 15:48:12 -78.620046 0.219140
BFGS: 17 15:48:12 -78.628192 0.179936
BFGS: 18 15:48:12 -78.637902 0.181090
BFGS: 19 15:48:12 -78.648053 0.150777
BFGS: 20 15:48:12 -78.657023 0.129985
BFGS: 21 15:48:12 -78.662812 0.139838
BFGS: 22 15:48:12 -78.665754 0.122850
BFGS: 23 15:48:12 -78.668178 0.095918
BFGS: 24 15:48:12 -78.673393 0.102057
BFGS: 25 15:48:12 -78.679686 0.104631
BFGS: 26 15:48:12 -78.685890 0.067483
BFGS: 27 15:48:12 -78.688080 0.027464
BFGS: 28 15:48:12 -78.688348 0.013426
BFGS: 29 15:48:12 -78.688378 0.012584
BFGS: 30 15:48:12 -78.688387 0.011130
BFGS: 31 15:48:12 -78.688394 0.009679
BFGS: 32 15:48:12 -78.688400 0.008643
BFGS: 33 15:48:12 -78.688409 0.007485
BFGS: 34 15:48:12 -78.688428 0.007035
BFGS: 35 15:48:12 -78.688460 0.007654
BFGS: 36 15:48:12 -78.688496 0.005681
BFGS: 37 15:48:12 -78.688515 0.002116
BFGS: 38 15:48:12 -78.688519 0.000381
BFGS: 39 15:48:12 -78.688519 0.000037
BFGS: 40 15:48:12 -78.688519 0.000007
BFGS: 41 15:48:12 -78.688519 0.000001
BFGS: 42 15:48:12 -78.688519 0.000000
BFGS: 43 15:48:12 -78.688519 0.000000
BFGS: 44 15:48:12 -78.688519 0.000000
Minimization converged after 44 steps.
Maximum force component: 3.205881804165326e-09 eV/Angstrom
Maximum stress component: 8.829525844831894e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'U', 'U', 'U', 'U']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.11087395e-53 5.00000000e-01]
[5.38743755e-36 2.50000000e-01 6.20315769e-01]
[0.00000000e+00 7.50000000e-01 3.79684231e-01]
[5.00000000e-01 7.50000000e-01 1.20315769e-01]
[5.00000000e-01 2.50000000e-01 8.79684231e-01]
[0.00000000e+00 9.70455369e-01 1.96908691e-01]
[1.30542992e-37 5.29544631e-01 1.96908691e-01]
[0.00000000e+00 4.70455369e-01 8.03091309e-01]
[2.00618799e-36 2.95446306e-02 8.03091309e-01]
[5.00000000e-01 4.70455369e-01 6.96908691e-01]
[5.00000000e-01 2.95446306e-02 6.96908691e-01]
[5.00000000e-01 9.70455369e-01 3.03091309e-01]
[5.00000000e-01 5.29544631e-01 3.03091309e-01]
[1.66626324e-36 2.50000000e-01 3.94972245e-01]
[0.00000000e+00 7.50000000e-01 6.05027755e-01]
[5.00000000e-01 7.50000000e-01 8.94972245e-01]
[5.00000000e-01 2.50000000e-01 1.05027755e-01]]
cellpar = Cell([[4.5014750366736775, 7.808459278271783e-38, -4.2581888238941756e-101], [6.327470336963187e-37, 6.1089889346349535, -6.467150995278268e-65], [1.7532235194365944e-115, 7.295274782874638e-63, 13.774615240391062]])
forces = [[ 0.00000000e+000 0.00000000e+000 0.00000000e+000]
[ 0.00000000e+000 0.00000000e+000 0.00000000e+000]
[ 0.00000000e+000 0.00000000e+000 0.00000000e+000]
[ 0.00000000e+000 0.00000000e+000 0.00000000e+000]
[ 3.95245139e-125 1.64464021e-072 3.10533692e-009]
[ 1.24787349e-067 1.20478564e-030 -3.10533692e-009]
[-6.23936747e-068 -6.02392818e-031 3.10533692e-009]
[ 6.23936747e-068 6.02392818e-031 -3.10533692e-009]
[-8.56691881e-047 -8.27111142e-010 3.00351441e-009]
[ 8.56691881e-047 8.27111142e-010 3.00351441e-009]
[-8.56691881e-047 -8.27111142e-010 -3.00351441e-009]
[ 8.56691881e-047 8.27111142e-010 -3.00351441e-009]
[-8.56691881e-047 -8.27111142e-010 3.00351441e-009]
[ 8.56691881e-047 8.27111142e-010 3.00351441e-009]
[-8.56691881e-047 -8.27111142e-010 -3.00351441e-009]
[ 8.56691881e-047 8.27111142e-010 -3.00351441e-009]
[-1.24787349e-067 -1.20478564e-030 -3.20588180e-009]
[ 1.24787349e-067 1.20478564e-030 3.20588180e-009]
[ 1.24787349e-067 1.20478564e-030 -3.20588180e-009]
[-1.24787349e-067 -1.20478564e-030 3.20588180e-009]]
stress = [-8.82857348e-11 -6.78295981e-11 -8.82952584e-11 -1.81934854e-73
-2.37387831e-97 4.48225206e-34]
energy per atom = -3.9344259467806255
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0