element(s):
['Al', 'Pt']
AFLOW prototype label:
AB2_oP12_62_c_2c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4437', '0.74892077', '1.4520455', '0.30440816', '0.39549436', '0.95865506', '0.7918827', '0.83712741', '0.43172681']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Pt', 'Pt']
representative atom coordinates = [[0.30440816 0.25 0.39549436]
[0.95865506 0.25 0.7918827 ]
[0.83712741 0.25 0.43172681]]
spacegroup = 62
cell = [[5.4437, 0, 0], [0, 4.0769, 0], [0, 0, 7.9045]]
=========================================
Step Time Energy fmax
BFGS: 0 13:30:22 -256.697955 20.896870
BFGS: 1 13:30:22 -259.830600 20.439148
BFGS: 2 13:30:22 -262.902142 19.881795
BFGS: 3 13:30:22 -265.801872 19.245207
BFGS: 4 13:30:22 -268.527333 18.703636
BFGS: 5 13:30:22 -271.074836 18.144627
BFGS: 6 13:30:22 -273.447415 17.504460
BFGS: 7 13:30:22 -275.664591 16.796960
BFGS: 8 13:30:22 -277.723377 15.972438
BFGS: 9 13:30:22 -279.648470 15.063724
BFGS: 10 13:30:22 -281.437939 14.004003
BFGS: 11 13:30:22 -283.108811 12.832108
BFGS: 12 13:30:22 -284.654304 11.443465
BFGS: 13 13:30:22 -286.082310 9.927774
BFGS: 14 13:30:22 -287.380150 8.109714
BFGS: 15 13:30:22 -288.449163 6.734860
BFGS: 16 13:30:22 -289.237943 5.567715
BFGS: 17 13:30:22 -289.765695 4.217280
BFGS: 18 13:30:22 -290.144081 3.224058
BFGS: 19 13:30:22 -290.385443 2.072201
BFGS: 20 13:30:22 -290.544740 1.165709
BFGS: 21 13:30:22 -290.665332 1.865142
BFGS: 22 13:30:22 -290.771101 2.330943
BFGS: 23 13:30:22 -290.873469 2.541558
BFGS: 24 13:30:22 -290.972489 2.440254
BFGS: 25 13:30:22 -291.065687 2.034967
BFGS: 26 13:30:22 -291.132392 0.955990
BFGS: 27 13:30:23 -291.152203 0.417791
BFGS: 28 13:30:23 -291.158287 0.086045
BFGS: 29 13:30:23 -291.158612 0.065113
BFGS: 30 13:30:23 -291.158690 0.013497
BFGS: 31 13:30:23 -291.158697 0.006950
BFGS: 32 13:30:23 -291.158699 0.001583
BFGS: 33 13:30:23 -291.158699 0.000838
BFGS: 34 13:30:23 -291.158699 0.000598
BFGS: 35 13:30:23 -291.158699 0.000144
BFGS: 36 13:30:23 -291.158699 0.000036
BFGS: 37 13:30:23 -291.158699 0.000002
BFGS: 38 13:30:23 -291.158699 0.000000
BFGS: 39 13:30:23 -291.158699 0.000000
BFGS: 40 13:30:23 -291.158699 0.000000
Minimization converged after 40 steps.
Maximum force component: 3.13167761006579e-09 eV/Angstrom
Maximum stress component: 4.8886043333629247e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt']
basis = [[0.3590854 0.25 0.411222 ]
[0.1409146 0.75 0.911222 ]
[0.6409146 0.75 0.588778 ]
[0.8590854 0.25 0.088778 ]
[0.90230087 0.25 0.76139463]
[0.59769913 0.75 0.26139463]
[0.09769913 0.75 0.23860537]
[0.40230087 0.25 0.73860537]
[0.85808047 0.25 0.42238467]
[0.64191953 0.75 0.92238467]
[0.14191953 0.75 0.57761533]
[0.35808047 0.25 0.07761533]]
cellpar = Cell([[5.108441967484535, 3.547451259888403e-36, 0.0], [2.2685477259711771e-35, 3.7010723863032, 0.0], [0.0, 0.0, 7.61244268724793]])
forces = [[-1.44019880e-09 2.91963131e-30 -2.13634726e-09]
[ 1.44019880e-09 -5.83926263e-30 -2.13634726e-09]
[ 1.44019880e-09 -5.83926263e-30 2.13634726e-09]
[-1.44019880e-09 -5.83926263e-30 2.13634726e-09]
[ 1.52798114e-10 -1.16785253e-29 -3.13167761e-09]
[-1.52798114e-10 -5.83926263e-30 -3.13167761e-09]
[-1.52798114e-10 1.16785253e-29 3.13167761e-09]
[ 1.52798114e-10 5.83926263e-30 3.13167761e-09]
[ 1.12218410e-09 -5.83926263e-30 -1.67091166e-09]
[-1.12218410e-09 -7.79277407e-46 -1.67091166e-09]
[-1.12218410e-09 5.83926263e-30 1.67091166e-09]
[ 1.12218410e-09 -1.16785253e-29 1.67091166e-09]]
stress = [ 7.52326905e-12 -2.29892167e-11 -4.88860433e-11 0.00000000e+00
0.00000000e+00 -1.20077779e-46]
energy per atom = -24.263224929145803
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0